Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T94131 | Target Info | |||
| Target Name | HUMAN PI3-kinase gamma (PIK3CG) | ||||
| Synonyms | p120-PI3K; p110gamma; Serine/threonine protein kinase PIK3CG; PtdIns-3-kinase subunit p110-gamma; PtdIns-3-kinase subunit gamma; PtdIns-3-kinase p110; Phosphoinositol-3 kinase; Phosphoinositide-3-kinase catalytic gamma polypeptide; Phosphoinositide 3-Kinase gamma; Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit, gamma isoform; Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform; Phosphatidylinositol 4,5-bisphosphate 3-kinase 110 kDa catalytic subunit gamma; PI3Kgamma; PI3K-gamma; PI3K; PI3-kinase subunit gamma; PI3-kinase p110 subunit gamma | ||||
| Gene Name | PIK3CG | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Copanlisib | Ligand Info | |||||
| Structure Description | X-ray structure of PI3Kinase Gamma in complex with Copanlisib | PDB:5G2N | ||||
| Method | X-ray diffraction | Resolution | 2.68 Å | Mutation | No | [1] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMD 269 FVLRVCGRDE279 YLVGETPIKN289 FQWVRHCLKN299 GEEIHVVLDT309 PPDPALDEVR 319 KEEWCDRKFR362 VKIRGIDIPV372 LDLTVFVEAN386 IQHGQQVLCQ396 RRTSPKPFTE 406 EVLWNVWLEF416 SIKIKDLPKG426 ALLNLQIYCQ459 LLYYVNLLLI469 DHRFLLRRGE 479 YVLHMWQISG489 FNADKLTSAT506 NPDKENSMSI516 SILLDNHPIA528 AEMPNQLRKQ 554 LEAIIATDPL564 NPLTAEDKEL574 LWHFRYESLK584 HPKAYPKLFS594 SVKWGQQEIV 604 AKTYQLLARR614 EVWDQSALDV624 GLTMQLLDCN634 FSDENVRAIA644 VQKLESLEDD 654 DVLHYLLQLV664 QAVKFEPYHD674 SALARFLLKR684 GLRNKRIGHF694 LFWFLRSEIA 704 QSRHYQQRFA714 VILEAYLRGC724 GTAMLHDFTQ734 QVQVIEMLQK744 VTLDIKSLSA 754 EKYDVSSQVI764 SQLKQKLENL774 QNSQLPESFR784 VPYDPGLKAG794 ALAIEKCKVM 804 ASKKKPLWLE814 FKCADPTALS824 NETIGIIFKH834 GDDLRQDMLI844 LQILRIMESI 854 WETESLDLCL864 LPYGCISTGD874 KIGMIEIVKD884 ATTIAKIQTG900 AFKDEVLNHW 910 LKEKSPTEEK920 FQAAVERFVY930 SCAGYCVATF940 VLGIGDRHND950 NIMITETGNL 960 FHIDFGHIER982 VPFVLTPDFL992 FVMGTSGKKT1002 SPHFQKFQDI1012 CVKAYLALRH 1022 HTNLLIILFS1032 MMLMTGMPDI1048 EYIRDALTVG1058 KNEEDAKKYF1068 LDQIEVCRDK 1078 GWTVQFNWFL1088 HLV
|
|||||
|
|
LYS800
4.669
LYS802
3.261
MET804
4.039
TRP812
3.425
GLU814
4.811
ILE831
3.579
LYS833
3.331
ASP836
3.211
LEU838
3.526
ASP841
3.381
TYR867
3.654
|
|||||
| Ligand Name: Buparlisib | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3K gamma with 5-(2,4-dimorpholinopyrimidin-6-yl)-4-(trifluoromethyl)pyridin-2-amine | PDB:3SD5 | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [2] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 NCIFIVIHRS227 TTSQTIKVSP237 DDTPGAILQS247 FFTKMQDFVL 272 RVCGRDEYLV282 GETPIKNFQW292 VRHCLKNGEE302 IHVVLDTPPD312 PALDEVRKCD 358 RKFRVKIRGI368 DIPVLTVFVE384 ANIQHGQQVL394 CQRRTSPKPF404 TEEVLWNVWL 414 EFSIKIKDLP424 KGALLNLQIY434 CVRLLYYVNL466 LLIDHRFLLR476 RGEYVLHMWQ 486 ISGNADKLTS504 ATNPDKENSM514 SISILLDNMP548 NQLRKQLEAI558 IATDPLNPLT 568 AEDKELLWHF578 RYESLKHPKA588 YPKLFSSVKW598 GQQEIVAKTY608 QLLARREVWD 618 QSALDVGLTM628 QLLDCNFSDE638 NVRAIAVQKL648 ESLEDDDVLH658 YLLQLVQAVK 668 FEPYHDSALA678 RFLLKRGLRN688 KRIGHFLFWF698 LRSEIAQSRH708 YQQRFAVILE 718 AYLRGCGTAM728 LHDFTQQVQV738 IEMLQKVTLD748 IKSLSAEKYD758 VSSQVISQLK 768 QKLENLQNSQ778 LPESFRVPYD788 PGLKAGALAI798 EKCKVMASKK808 KPLWLEFKCA 818 DPTANETIGI830 IFKHGDDLRQ840 DMLILQILRI850 MESIWETESL860 DLCLLPYGCI 870 STGDKIGMIE880 IVKDATTIAK890 IQQSTVTGAF902 KDEVLNHWLK912 EKSPTEEKFQ 922 AAVERFVYSC932 AGYCVATFVL942 GIGDRHNDNI952 MITETGNLFH962 IDFGHILGNR 982 VPFVLTPDFL992 FVMGTSKTSP1004 HFQKFQDICV1014 KAYLALRHHT1024 NLLIILFSMM 1034 LMTGMQLTSK1045 EDIEYIRDAL1055 TVGKNEEDAK1065 KYFLDQIEVC1075 RDKGWTVQFN 1085 WFLHLVL
|
|||||
|
|
MET804
3.177
SER806
3.794
LYS808
4.869
PRO810
3.337
TRP812
4.578
ILE831
3.563
LYS833
3.708
ASP836
4.138
LEU838
3.660
ASP841
3.585
TYR867
3.774
ILE879
3.578
|
|||||
| Ligand Name: PA-799 | Ligand Info | |||||
| Structure Description | Crystal structure of human PI3K-gamma in complex with CH5132799 | PDB:3APC | ||||
| Method | X-ray diffraction | Resolution | 2.54 Å | Mutation | No | [3] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMA 253 SEQDFVLRVC275 GRDEYLVGET285 PIKNFQWVRH295 CLKNGEEIHV305 VLDTPPDPAL 315 DEVRKECDRK360 FRVKIRGIDI370 PVLPRNTDLT380 VFVEANIQHG390 QQVLCQRRTS 400 PKPFTEEVLW410 NVWLEFSIKI420 KDLPKGALLN430 LQIYCVQLLY462 YVNLLLIDHR 472 FLLRRGEYVL482 HMWQISGFNA499 DKLTSATNPD509 KENSMSISIL519 LDEMPNQLRK 553 QLEAIIATDP563 LNPLTAEDKE573 LLWHFRYESL583 KHPKAYPKLF593 SSVKWGQQEI 603 VAKTYQLLAR613 REVWDQSALD623 VGLTMQLLDC633 NFSDENVRAI643 AVQKLESLED 653 DDVLHYLLQL663 VQAVKFEPYH673 DSALARFLLK683 RGLRNKRIGH693 FLFWFLRSEI 703 AQSRHYQQRF713 AVILEAYLRG723 CGTAMLHDFT733 QQVQVIEMLQ743 KVTLDIKSLS 753 ADVSSQVISQ766 LKQKLENLQN776 SQLPESFRVP786 YDPGLKAGAL796 AIEKCKVMAS 806 KKKPLWLEFK816 CADPTALSNE826 TIGIIFKHGD836 DLRQDMLILQ846 ILRIMESIWE 856 TESLDLCLLP866 YGCISTGDKI876 GMIEIVKDAT886 TIAKIQQSTV896 GNTGAFKDEV 906 LNHWLKEKSP916 TEEKFQAAVE926 RFVYSCAGYC936 VATFVLGIGD946 RHNDNIMITE 956 TGNLFHIDFG966 HILGNKERVP984 FVLTPDFLFV994 MGTSGKKTSP1004 HFQKFQDICV 1014 KAYLALRHHT1024 NLLIILFSMM1034 LMTGMPQLTS1044 KEDIEYIRDA1054 LTVGKNEEDA 1064 KKYFLDQIEV1074 CRDKGWTVQF1084 NWFLHLVLG
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MMD or .MMD2 or .MMD3 or :3MMD;style chemicals stick;color identity;select .A:804 or .A:806 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.359
SER806
3.885
TRP812
3.816
ILE831
3.471
LYS833
3.447
ASP836
3.073
LEU838
3.597
ASP841
3.378
TYR867
3.911
ILE879
3.198
|
|||||
| Ligand Name: PF-04691502 | Ligand Info | |||||
| Structure Description | Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04691502 through Structure Based Drug Design | PDB:3ML9 | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [4] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKDF 270 VLRVCGRDEY280 LVGETPIKNF290 QWVRHCLKNG300 EEIHVVLDTP310 PDPALDEVRK 320 ETVSLWDCDR359 KFRVKIRGID369 IPVLLTVFVE384 ANIQHGQQVL394 CQRRTSPKPF 404 TEEVLWNVWL414 EFSIKIKDLP424 KGALLNLQIY434 CVRLLYYVNL466 LLIDHRFLLR 476 RGEYVLHMWQ486 ISGSFNADKL502 TSATNPDKEN512 SMSISILLDN522 YCHPIALPKR 544 AEMPNQLRKQ554 LEAIIATDPL564 NPLTAEDKEL574 LWHFRYESLK584 HPKAYPKLFS 594 SVKWGQQEIV604 AKTYQLLARR614 EVWDQSALDV624 GLTMQLLDCN634 FSDENVRAIA 644 VQKLESLEDD654 DVLHYLLQLV664 QAVKFEPYHD674 SALARFLLKR684 GLRNKRIGHF 694 LFWFLRSEIA704 QSRHYQQRFA714 VILEAYLRGC724 GTAMLHDFTQ734 QVQVIEMLQK 744 VTLDIKSLSD758 VSSQVISQLK768 QKLENLQNSQ778 LPESFRVPYD788 PGLKAGALAI 798 EKCKVMASKK808 KPLWLEFKCA818 DPTALSNETI828 GIIFKHGDDL838 RQDMLILQIL 848 RIMESIWETE858 SLDLCLLPYG868 CISTGDKIGM878 IEIVKDATTI888 AKIQQSTVGN 898 TGAFKDEVLN908 HWLKEKSPTE918 EKFQAAVERF928 VYSCAGYCVA938 TFVLGIGDRH 948 NDNIMITETG958 NLFHIDFGHI968 LGNYERVPFV986 LTPDFLFVMG996 TSGKKTSPHF 1006 QKFQDICVKA1016 YLALRHHTNL1026 LIILFSMMLM1036 TGMPQLTSKE1046 DIEYIRDALT 1056 VGKNEEDAKK1066 YFLDQIEVCR1076 DKGWTVQFNW1086 FLHLVLG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ML9 or .ML92 or .ML93 or :3ML9;style chemicals stick;color identity;select .A:804 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:885 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965 or .A:966; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.760
TRP812
3.728
ILE831
3.617
LYS833
3.113
ASP836
3.813
LEU838
4.267
ASP841
3.117
TYR867
3.478
ILE879
3.226
GLU880
3.012
ILE881
3.751
|
|||||
| Ligand Name: PF-05212384 | Ligand Info | |||||
| Structure Description | Gedatolisib bound to the PI3Kg catalytic subunit p110 gamma | PDB:7JWE | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [5] |
| PDB Sequence |
EESQAFQRQL
154 TALIGYDVTD164 VSNVHDDELE174 FTRRGLVTPR184 MAEVASRDPK194 LYAMHPWVTS 204 KPLPEYLWKK214 IANNCIFIVI224 HSQTIKVSPD238 DTPGAILQSF248 FTQDFVLRVC 275 GRDEYLVGET285 PIKNFQWVRH295 CLKNGEEIHV305 VLDTPPDPAL315 DEVRKECDRK 360 FRVKIRGIDI370 PVLDLTVFVE384 ANIQHGQQVL394 CQRRTSPKPF404 TEEVLWNVWL 414 EFSIKIKDLP424 KGALLNLQIY434 CQLLYYVNLL467 LIDHRFLLRR477 GEYVLHMWQI 487 SGFNADKLTS504 ATNPDKENSM514 SISILLDNAE546 MPNQLRKQLE556 AIIATDPLNP 566 LTAEDKELLW576 HFRYESLKHP586 KAYPKLFSSV596 KWGQQEIVAK606 TYQLLARREV 616 WDQSALDVGL626 TMQLLDCNFS636 DENVRAIAVQ646 KLESLEDDDV656 LHYLLQLVQA 666 VKFEPYHDSA676 LARFLLKRGL686 RNKRIGHFLF696 WFLRSEIAQS706 RHYQQRFAVI 716 LEAYLRGCGT726 AMLHDFTQQV736 QVIEMLQKVT746 LDIKSLSAEK756 YDVSSQVISQ 766 LKQKLENLQN776 PESFRVPYDP789 GLKAGALAIE799 KCKVMASKKK809 PLWLEFKCAD 819 PTALSNETIG829 IIFKHGDDLR839 QDMLILQILR849 IMESIWETES859 LDLCLLPYGC 869 ISTGDKIGMI879 EIVKDATTIA889 KIQQSTVGNT899 GAFKDEVLNH909 WLKEKSPTEE 919 KFQAAVERFV929 YSCAGYCVAT939 FVLGIGDRHN949 DNIMITETGN959 LFHIDFGHIL 969 RVPFVLTPDF991 LFVMGTTSPH1005 FQKFQDICVK1015 AYLALRHHTN1025 LLIILFSMML 1035 MTGMPQLTSK1045 EDIEYIRDAL1055 TVGKNEEDAK1065 KYFLDQIEVC1075 RDKGWTVQFN 1085 WFLHL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VL1 or .VL12 or .VL13 or :3VL1;style chemicals stick;color identity;select .A:804 or .A:812 or .A:831 or .A:833 or .A:835 or .A:836 or .A:837 or .A:838 or .A:840 or .A:841 or .A:867 or .A:875 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:950 or .A:951 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965 or .A:966 or .A:967 or .A:1039; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
2.931
TRP812
3.630
ILE831
3.527
LYS833
3.989
GLY835
4.418
ASP836
3.060
ASP837
2.232
LEU838
3.699
GLN840
3.792
ASP841
1.765
TYR867
2.734
LYS875
4.922
ILE879
3.187
GLU880
2.322
|
|||||
| Ligand Name: AZD7648 | Ligand Info | |||||
| Structure Description | Crystal structure of PI3Kgamma in complex with DNA-PK inhibitor AZD7648 | PDB:6T3C | ||||
| Method | X-ray diffraction | Resolution | 2.62 Å | Mutation | No | [6] |
| PDB Sequence |
EESQAFQRQL
154 TALIGYDVTD164 VSNVHDDELE174 FTRRGLVTPR184 MAEVASRDPK194 LYAMHPWVTS 204 KPLPEYLWKK214 IANNCIFIVI224 HRSTTSQTIK234 VSPDDTPGAI244 LQSFFTKMDF 270 VLRVCGRDEY280 LVGETPIKNF290 QWVRHCLKNG300 EEIHVVLDTP310 PDPALDEVRK 320 ECDRKFRVKI365 RGIDIPVLDL379 TVFVEANIQH389 GQQVLCQRRT399 SPKPFTEEVL 409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCVQLL461 YYVNLLLIDH471 RFLLRRGEYV 481 LHMWQISFNA499 DKLTSATNPD509 KENSMSISIL519 LDNEMPNQLR552 KQLEAIIATD 562 PLNPLTAEDK572 ELLWHFRYES582 LKHPKAYPKL592 FSSVKWGQQE602 IVAKTYQLLA 612 RREVWDQSAL622 DVGLTMQLLD632 CNFSDENVRA642 IAVQKLESLE652 DDDVLHYLLQ 662 LVQAVKFEPY672 HDSALARFLL682 KRGLRNKRIG692 HFLFWFLRSE702 IAQSRHYQQR 712 FAVILEAYLR722 GCGTAMLHDF732 TQQVQVIEML742 QKVTLDIKSL752 KYDVSSQVIS 765 QLKQKLENLQ775 NSQLPESFRV785 PYDPGLKAGA795 LAIEKCKVMA805 SKKKPLWLEF 815 KCADPTALSN825 ETIGIIFKHG835 DDLRQDMLIL845 QILRIMESIW855 ETESLDLCLL 865 PYGCISTGDK875 IGMIEIVKDA885 TTIAKIQQST895 VGNAFKDEVL907 NHWLKEKSPT 917 EEKFQAAVER927 FVYSCAGYCV937 ATFVLGIGDR947 HNDNIMITET957 GNLFHIDFGH 967 IKERVPFVLT988 PDFLFVMGTS998 KTSPHFQKFQ1010 DICVKAYLAL1020 RHHTNLLIIL 1030 FSMMLMTGMT1043 SKEDIEYIRD1053 ALTVGKNEED1063 AKKYFLDQIE1073 VCRDKGWTVQ 1083 FNWFLHLVL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MBW or .MBW2 or .MBW3 or :3MBW;style chemicals stick;color identity;select .A:804 or .A:806 or .A:812 or .A:831 or .A:833 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:886 or .A:887 or .A:890 or .A:950 or .A:953 or .A:961 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.738
SER806
4.369
TRP812
3.524
ILE831
3.475
LYS833
3.772
ASP841
4.712
TYR867
3.477
ILE879
3.618
GLU880
2.979
ILE881
3.399
|
|||||
| Ligand Name: IPI-549 | Ligand Info | |||||
| Structure Description | IPI-549 bound to the PI3Kg catalytic subunit p110 gamma | PDB:7JWZ | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [5] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMD 269 FVLRVCGRDE279 YLVGETPIKN289 FQWVRHCLKN299 GEEIHVVLDT309 PPDPALDEVR 319 KEECDRKFRV363 KIRGIDIPVL373 TDLTVFVEAN386 IQHGQQVLCQ396 RRTSPKPFTE 406 EVLWNVWLEF416 SIKIKDLPKG426 ALLNLQIYCV458 QLLYYVNLLL468 IDHRFLLRRG 478 EYVLHMWQIS488 FNADKLTSAT506 NPDKENSMSI516 SILLDNHPIA545 EMPNQLRKQL 555 EAIIATDPLN565 PLTAEDKELL575 WHFRYESLKH585 PKAYPKLFSS595 VKWGQQEIVA 605 KTYQLLARRE615 VWDQSALDVG625 LTMQLLDCNF635 SDENVRAIAV645 QKLESLEDDD 655 VLHYLLQLVQ665 AVKFEPYHDS675 ALARFLLKRG685 LRNKRIGHFL695 FWFLRSEIAQ 705 SRHYQQRFAV715 ILEAYLRGCG725 TAMLHDFTQQ735 VQVIEMLQKV745 TLDIKSLSAE 755 KYDVSSQVIS765 QLKQKLENLQ775 NSQLPESFRV785 PYDPGLKAGA795 LAIEKCKVMA 805 SKKKPLWLEF815 KCADPTALSN825 ETIGIIFKHG835 DDLRQDMLIL845 QILRIMESIW 855 ETESLDLCLL865 PYGCISTGDK875 IGMIEIVKDA885 TTIAKIQQST895 VGNTGAFKDE 905 VLNHWLKEKS915 PTEEKFQAAV925 ERFVYSCAGY935 CVATFVLGIG945 DRHNDNIMIT 955 ETGNLFHIDF965 GHERVPFVLT988 PDFLFVMGTS998 GKKTSPHFQK1008 FQDICVKAYL 1018 ALRHHTNLLI1028 ILFSMMLMTG1038 MPQLTSKEDI1048 EYIRDALTVG1058 KNEEDAKKYF 1068 LDQIEVCRDK1078 GWTVQFNWFL1088 HL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V7Y or .V7Y2 or .V7Y3 or :3V7Y;style chemicals stick;color identity;select .A:802 or .A:803 or .A:804 or .A:810 or .A:811 or .A:812 or .A:831 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:885 or .A:886 or .A:887 or .A:890 or .A:950 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
2.782
VAL803
3.163
MET804
2.875
PRO810
2.825
LEU811
2.893
TRP812
2.924
ILE831
3.098
TYR867
2.589
ILE879
3.088
GLU880
2.457
ILE881
2.915
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: PQR309 | Ligand Info | |||||
| Structure Description | PQR309 - a Potent, Brain-Penetrant, Orally Bioavailable, pan-Class I PI3K/mTOR Inhibitor as Clinical Candidate in Oncology | PDB:5OQ4 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [7] |
| PDB Sequence |
EESQAFQRQL
154 TALIGYDVTD164 VSNVHDDELE174 FTRRGLVTPR184 MAEVASRDPK194 LYAMHPWVTS 204 KPLPEYLWKK214 IANNCIFIVI224 HRSTTSQTIK234 VSPDDTPGAI244 LQSFFTKQDF 270 VLRVCGRDEY280 LVGETPIKNF290 QWVRHCLKNG300 EEIHVVLDTP310 PDPALDEVRK 320 ECDRKFRVKI365 RGIDIPVLNT377 DLTVFVEANI387 QHGQQVLCQR397 RTSPKPFTEE 407 VLWNVWLEFS417 IKIKDLPKGA427 LLNLQIYCRL460 LYYVNLLLID470 HRFLLRRGEY 480 VLHMWQISGF497 NADKLTSATN507 PDKENSMSIS517 ILLDNHPIRA545 EMPNQLRKQL 555 EAIIATDPLN565 PLTAEDKELL575 WHFRYESLKH585 PKAYPKLFSS595 VKWGQQEIVA 605 KTYQLLARRE615 VWDQSALDVG625 LTMQLLDCNF635 SDENVRAIAV645 QKLESLEDDD 655 VLHYLLQLVQ665 AVKFEPYHDS675 ALARFLLKRG685 LRNKRIGHFL695 FWFLRSEIAQ 705 SRHYQQRFAV715 ILEAYLRGCG725 TAMLHDFTQQ735 VQVIEMLQKV745 TLDIKSLSAE 755 KYDVSSQVIS765 QLKQKLENLQ775 NSLPESFRVP786 YDPGLKAGAL796 AIEKCKVMAS 806 KKKPLWLEFK816 CADPTALSNE826 TIGIIFKHGD836 DLRQDMLILQ846 ILRIMESIWE 856 TESLDLCLLP866 YGCISTGDKI876 GMIEIVKDAT886 TIAKIQQSTV896 GNTGFKDEVL 907 NHWLKEKSPT917 EEKFQAAVER927 FVYSCAGYCV937 ATFVLGIGDR947 HNDNIMITET 957 GNLFHIDFGH967 ILGERVPFVL987 TPDFLFVMGT997 SGKKTSPHFQ1007 KFQDICVKAY 1017 LALRHHTNLL1027 IILFSMMLMT1037 GMPQLTSKED1047 IEYIRDALTV1057 GKNEEDAKKY 1067 FLDQIEVCRD1077 KGWTVQFNWF1087 LHLV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A3W or .A3W2 or .A3W3 or :3A3W;style chemicals stick;color identity;select .A:804 or .A:805 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.252
ALA805
4.951
SER806
3.756
PRO810
4.010
TRP812
4.632
ILE831
3.500
LYS833
2.993
ASP836
3.174
LEU838
3.740
ASP841
3.323
TYR867
4.415
ILE879
4.005
|
|||||
| Ligand Name: GDC-0980 | Ligand Info | |||||
| Structure Description | Discovery of GDC-0980: a Potent, Selective, and Orally Available Class I Phosphatidylinositol 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Kinase Inhibitor for the Treatment of Cancer | PDB:3TL5 | ||||
| Method | X-ray diffraction | Resolution | 2.79 Å | Mutation | No | [8] |
| PDB Sequence |
MSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 AEQDFVLRVC275 GRDEYLVGET285 PIKNFQWVRH295 CLKNGEEIHV305 VLDTPPDPAL 315 DEVRKEECDR359 KFRVKIRGID369 IPVLPRNTDL379 TVFVEANIQH389 GQQVLCQRRT 399 SPKPFTEEVL409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCLLYY463 VNLLLIDHRF 473 LLRRGEYVLH483 MWQISGFNAD500 KLTSATNPDK510 ENSMSISILL520 DNYCHPIALP 530 RAEMPNQLRK553 QLEAIIATDP563 LNPLTAEDKE573 LLWHFRYESL583 KHPKAYPKLF 593 SSVKWGQQEI603 VAKTYQLLAR613 REVWDQSALD623 VGLTMQLLDC633 NFSDENVRAI 643 AVQKLESLED653 DDVLHYLLQL663 VQAVKFEPYH673 DSALARFLLK683 RGLRNKRIGH 693 FLFWFLRSEI703 AQSRHYQQRF713 AVILEAYLRG723 CGTAMLHDFT733 QQVQVIEMLQ 743 KVTLDIKSLS753 AEKYDVSSQV763 ISQLKQKLEN773 LQNSQLPESF783 RVPYDPGLKA 793 GALAIEKCKV803 MASKKKPLWL813 EFKCADPTAL823 SNETIGIIFK833 HGDDLRQDML 843 ILQILRIMES853 IWETESLDLC863 LLPYGCISTG873 DKIGMIEIVK883 DATTIAKIQQ 893 STVGNTGAFK903 DEVLNHWLKE913 KSPTEEKFQA923 AVERFVYSCA933 GYCVATFVLG 943 IGDRHNDNIM953 ITETGNLFHI963 DFGHERVPFV986 LTPDFLFVMG996 TSGKKTSPHF 1006 QKFQDICVKA1016 YLALRHHTNL1026 LIILFSMMLM1036 TGMPQLTSKE1046 DIEYIRDALT 1056 VGKNEEDAKK1066 YFLDQIEVCR1076 DKGWTVQFNW1086 FLHLV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .980 or .9802 or .9803 or :3980;style chemicals stick;color identity;select .A:802 or .A:803 or .A:804 or .A:805 or .A:806 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
3.206
VAL803
4.615
MET804
3.228
ALA805
4.466
SER806
3.580
TRP812
4.152
ILE831
3.595
LYS833
3.458
ASP836
2.914
LEU838
3.666
ASP841
3.090
TYR867
4.175
|
|||||
| Ligand Name: GDC0941 | Ligand Info | |||||
| Structure Description | Structure of PI3K gamma in complex with GDC0941 | PDB:3DBS | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [9] |
| PDB Sequence |
MSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 AEQDFVLRVC275 GRDEYLVGET285 PIKNFQWVRH295 CLKNGEEIHV305 VLDTPPDPAL 315 DEVRKEECDR359 KFRVKIRGID369 IPVLPRNTDL379 TVFVEANIQH389 GQQVLCQRRT 399 SPKPFTEEVL409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCLLYY463 VNLLLIDHRF 473 LLRRGEYVLH483 MWQISGFNAD500 KLTSATNPDK510 ENSMSISILL520 DNHPIARAEM 547 PNQLRKQLEA557 IIATDPLNPL567 TAEDKELLWH577 FRYESLKHPK587 AYPKLFSSVK 597 WGQQEIVAKT607 YQLLARREVW617 DQSALDVGLT627 MQLLDCNFSD637 ENVRAIAVQK 647 LESLEDDDVL657 HYLLQLVQAV667 KFEPYHDSAL677 ARFLLKRGLR687 NKRIGHFLFW 697 FLRSEIAQSR707 HYQQRFAVIL717 EAYLRGCGTA727 MLHDFTQQVQ737 VIEMLQKVTL 747 DIKSLSAEKY757 DVSSQVISQL767 KQKLENLQNS777 QLPESFRVPY787 DPGLKAGALA 797 IEKCKVMASK807 KKPLWLEFKC817 ADPTALSNET827 IGIIFKHGDD837 LRQDMLILQI 847 LRIMESIWET857 ESLDLCLLPY867 GCISTGDKIG877 MIEIVKDATT887 IAKIQQSTVG 897 NTGAFKDEVL907 NHWLKEKSPT917 EEKFQAAVER927 FVYSCAGYCV937 ATFVLGIGDR 947 HNDNIMITET957 GNLFHIDFGH967 ERVPFVLTPD990 FLFVMGTSGK1000 KTSPHFQKFQ 1010 DICVKAYLAL1020 RHHTNLLIIL1030 FSMMLMTGMP1040 QLTSKEDIEY1050 IRDALTVGKN 1060 EEDAKKYFLD1070 QIEVCRDKGW1080 TVQFNWFLHL1090 V
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GD9 or .GD92 or .GD93 or :3GD9;style chemicals stick;color identity;select .A:802 or .A:803 or .A:804 or .A:805 or .A:806 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
2.144
VAL803
4.809
MET804
3.263
ALA805
2.754
SER806
4.552
TRP812
4.216
ILE831
3.442
LYS833
3.565
ASP836
3.691
LEU838
4.452
ASP841
2.961
TYR867
2.600
|
|||||
| Ligand Name: GSK2126458 | Ligand Info | |||||
| Structure Description | Structure of Pi3K gamma with a potent inhibitor: GSK2126458 | PDB:3L08 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [10] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKDF 270 VLRVCGRDEY280 LVGETPIKNF290 QWVRHCLKNG300 EEIHVVLDTP310 PDPALDEVRK 320 EVSLWDCDRK360 FRVKIRGIDI370 PVLTVFVEAN386 IQHGQQVLCQ396 RRTSPKPFTE 406 EVLWNVWLEF416 SIKIKDLPKG426 ALLNLQIYCG436 VQLLYYVNLL467 LIDHRFLLRR 477 GEYVLHMWQI487 SGSFNADKLT503 SATNPDKENS513 MSISILLIAL529 PKHQRAEMPN 549 QLRKQLEAII559 ATDPLNPLTA569 EDKELLWHFR579 YESLKHPKAY589 PKLFSSVKWG 599 QQEIVAKTYQ609 LLARREVWDQ619 SALDVGLTMQ629 LLDCNFSDEN639 VRAIAVQKLE 649 SLEDDDVLHY659 LLQLVQAVKF669 EPYHDSALAR679 FLLKRGLRNK689 RIGHFLFWFL 699 RSEIAQSRHY709 QQRFAVILEA719 YLRGCGTAML729 HDFTQQVQVI739 EMLQKVTLDI 749 KSLDVSSQVI764 SQLKQKLENL774 QNLPESFRVP786 YDPGLKAGAL796 AIEKCKVMAS 806 KKKPLWLEFK816 CADPTALSNE826 TIGIIFKHGD836 DLRQDMLILQ846 ILRIMESIWE 856 TESLDLCLLP866 YGCISTGDKI876 GMIEIVKDAT886 TIAKIQQSGA901 FKDEVLNHWL 911 KEKSPTEEKF921 QAAVERFVYS931 CAGYCVATFV941 LGIGDRHNDN951 IMITETGNLF 961 HIDFGHILGR982 VPFVLTPDFL992 FVMGTSGKKT1002 SPHFQKFQDI1012 CVKAYLALRH 1022 HTNLLIILFS1032 MMLMTGMPQL1042 TSKEDIEYIR1052 DALTVGKNEE1062 DAKKYFLDQI 1072 EVCRDKGWTV1082 QFNWFLHL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZIG or .ZIG2 or .ZIG3 or :3ZIG;style chemicals stick;color identity;select .A:804 or .A:806 or .A:808 or .A:810 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:950 or .A:951 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.245
SER806
3.563
LYS808
4.889
PRO810
3.346
TRP812
3.431
ILE831
3.596
LYS833
2.954
ASP836
4.662
LEU838
3.720
ASP841
3.754
TYR867
3.548
ILE879
3.313
|
|||||
| Ligand Name: AMG 319 | Ligand Info | |||||
| Structure Description | Crystal structure of human PI3K-gamma in complex with (S)-N-(1-(7-fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine AMG319 inhibitor | PDB:4WWN | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [11] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 IDFVLRVCGR 277 DEYLVGETPI287 KNFQWVRHCL297 KNGEEIHVVL307 DTPPDPALDE317 VRKETVSLWD 356 CDRKFRVKIR366 GIDIPVLLTV381 FVEANIQHGQ391 QVLCQRRTSP401 KPFTEEVLWN 411 VWLEFSIKIK421 DLPKGALLNL431 QIYCGKVQLL461 YYVNLLLIDH471 RFLLRRGEYV 481 LHMWQISSFN498 ADKLTSATNP508 DKENSMSISI518 LLDNHPIALP530 KHQEMPNQLR 552 KQLEAIIATD562 PLNPLTAEDK572 ELLWHFRYES582 LKHPKAYPKL592 FSSVKWGQQE 602 IVAKTYQLLA612 RREVWDQSAL622 DVGLTMQLLD632 CNFSDENVRA642 IAVQKLESLE 652 DDDVLHYLLQ662 LVQAVKFEPY672 HDSALARFLL682 KRGLRNKRIG692 HFLFWFLRSE 702 IAQSRHYQQR712 FAVILEAYLR722 GCGTAMLHDF732 TQQVQVIEML742 QKVTLDIKSL 752 SDVSSQVISQ766 LKQKLENLQN776 SQLPESFRVP786 YDPGLKAGAL796 AIEKCKVMAS 806 KKKPLWLEFK816 CADPTALSNE826 TIGIIFKHGD836 DLRQDMLILQ846 ILRIMESIWE 856 TESLDLCLLP866 YGCISTGDKI876 GMIEIVKDAT886 TIAKIQQSTV896 GNTGAFKDEV 906 LNHWLKEKSP916 TEEKFQAAVE926 RFVYSCAGYC936 VATFVLGIGD946 RHNDNIMITE 956 TGNLFHIDFG966 HIKERVPFVL987 TPDFLFVMGT997 SGKKTSPHFQ1007 KFQDICVKAY 1017 LALRHHTNLL1027 IILFSMMLMT1037 GMPQLTSKED1047 IEYIRDALTV1057 GKNEEDAKKY 1067 FLDQIEVCRD1077 KGWTVQFNWF1087 L
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3VC or .3VC2 or .3VC3 or :33VC;style chemicals stick;color identity;select .A:802 or .A:803 or .A:804 or .A:810 or .A:811 or .A:812 or .A:831 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:886 or .A:887 or .A:890 or .A:950 or .A:953 or .A:961 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
3.614
VAL803
3.238
MET804
2.832
PRO810
3.525
LEU811
4.448
TRP812
3.168
ILE831
3.769
TYR867
3.699
ILE879
3.418
GLU880
2.833
ILE881
3.509
|
|||||
| Ligand Name: Staurosporine | Ligand Info | |||||
| Structure Description | Structure determinants of phosphoinositide 3-kinase inhibition by wortmannin, LY294002, quercetin, myricetin and staurosporine | PDB:1E8Z | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [12] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMA 253 KDFVLRVCGR277 DEYLVGETPI287 KNFQWVRHCL297 KNGEEIHVVL307 DTPPDPALDE 317 VRKEECDRKF361 RVKIRGIDIP371 VLPRNTDLTV381 FVEANIQHGQ391 QVLCQRRTSP 401 KPFTEEVLWN411 VWLEFSIKIK421 DLPKGALLNL431 QIYCLLYYVN465 LLLIDHRFLL 475 RRGEYVLHMW485 QISGFNADKL502 TSATNPDKEN512 SMSISILLDN522 HPIARAEMPN 549 QLRKQLEAII559 ATDPLNPLTA569 EDKELLWHFR579 YESLKHPKAY589 PKLFSSVKWG 599 QQEIVAKTYQ609 LLARREVWDQ619 SALDVGLTMQ629 LLDCNFSDEN639 VRAIAVQKLE 649 SLEDDDVLHY659 LLQLVQAVKF669 EPYHDSALAR679 FLLKRGLRNK689 RIGHFLFWFL 699 RSEIAQSRHY709 QQRFAVILEA719 YLRGCGTAML729 HDFTQQVQVI739 EMLQKVTLDI 749 KSLSAEKYDV759 SSQVISQLKQ769 KLENLQNSQL779 PESFRVPYDP789 GLKAGALAIE 799 KCKVMASKKK809 PLWLEFKCAD819 PTALSNETIG829 IIFKHGDDLR839 QDMLILQILR 849 IMESIWETES859 LDLCLLPYGC869 ISTGDKIGMI879 EIVKDATTIA889 KIQQSTVGNT 899 GFKDEVLNHW910 LKEKSPTEEK920 FQAAVERFVY930 SCAGYCVATF940 VLGIGDRHND 950 NIMITETGNL960 FHIDFGHERV983 PFVLTPDFLF993 VMGTSGKKTS1003 PHFQKFQDIC 1013 VKAYLALRHH1023 TNLLIILFSM1033 MLMTGMPQLT1043 SKEDIEYIRD1053 ALTVGKNEED 1063 AKKYFLDQIE1073 VCRDKGWTVQ1083 FNWFLHLVL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .STU or .STU2 or .STU3 or :3STU;style chemicals stick;color identity;select .A:804 or .A:806 or .A:807 or .A:810 or .A:812 or .A:831 or .A:833 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:890 or .A:950 or .A:951 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.230
SER806
3.259
LYS807
3.204
PRO810
3.714
TRP812
3.500
ILE831
3.708
LYS833
3.447
ASP841
4.217
TYR867
3.705
ILE879
3.677
GLU880
3.078
|
|||||
| Ligand Name: PIK-93 | Ligand Info | |||||
| Structure Description | A pharmacological map of the PI3-K family defines a role for p110alpha in signaling: The structure of complex of phosphoinositide 3-kinase gamma with inhibitor PIK-93 | PDB:2CHZ | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [13] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMA 253 KDFVLRVCGR277 DEYLVGETPI287 KNFQWVRHCL297 KNGEEIHVVL307 DTPPDPALDE 317 VRKEECDRKF361 RVKIRGIDIP371 VLPRNTDLTV381 FVEANIQHGQ391 QVLCQRRTSP 401 KPFTEEVLWN411 VWLEFSIKIK421 DLPKGALLNL431 QIYCLLYYVN465 LLLIDHRFLL 475 RRGEYVLHMW485 QISGFNADKL502 TSATNPDKEN512 SMSISILLDN522 HPIARAEMPN 549 QLRKQLEAII559 ATDPLNPLTA569 EDKELLWHFR579 YESLKHPKAY589 PKLFSSVKWG 599 QQEIVAKTYQ609 LLARREVWDQ619 SALDVGLTMQ629 LLDCNFSDEN639 VRAIAVQKLE 649 SLEDDDVLHY659 LLQLVQAVKF669 EPYHDSALAR679 FLLKRGLRNK689 RIGHFLFWFL 699 RSEIAQSRHY709 QQRFAVILEA719 YLRGCGTAML729 HDFTQQVQVI739 EMLQKVTLDI 749 KSLSAEKYDV759 SSQVISQLKQ769 KLENLQNSQL779 PESFRVPYDP789 GLKAGALAIE 799 KCKVMASKKK809 PLWLEFKCAD819 PTALSNETIG829 IIFKHGDDLR839 QDMLILQILR 849 IMESIWETES859 LDLCLLPYGC869 ISTGDKIGMI879 EIVKDATTIA889 KIQQSTVGNT 899 GFKDEVLNHW910 LKEKSPTEEK920 FQAAVERFVY930 SCAGYCVATF940 VLGIGDRHND 950 NIMITETGNL960 FHIDFGHERV983 PFVLTPDFLF993 VMGTSGKKTS1003 PHFQKFQDIC 1013 VKAYLALRHH1023 TNLLIILFSM1033 MLMTGMPQLT1043 SKEDIEYIRD1053 ALTVGKNEED 1063 AKKYFLDQIE1073 VCRDKGWTVQ1083 FNWFLHLVLG1093
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .093 or .0932 or .0933 or :3093;style chemicals stick;color identity;select .A:804 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:950 or .A:951 or .A:953 or .A:961 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.960
SER806
3.385
PRO810
4.005
TRP812
3.412
ILE831
3.280
LYS833
4.315
TYR867
3.651
ILE879
3.694
GLU880
3.635
ILE881
3.676
|
|||||
| Ligand Name: 5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE | Ligand Info | |||||
| Structure Description | Crystal Structure of human PI3Kgamma complexed with AS605240 | PDB:2A5U | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [14] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMA 253 KDFVLRVCGR277 DEYLVGETPI287 KNFQWVRHCL297 KNGEEIHVVL307 DTPPDPALDE 317 VRKEECDRKF361 RVKIRGIDIP371 VLPRNTDLTV381 FVEANIQHGQ391 QVLCQRRTSP 401 KPFTEEVLWN411 VWLEFSIKIK421 DLPKGALLNL431 QIYCLLYYVN465 LLLIDHRFLL 475 RRGEYVLHMW485 QISGFNADKL502 TSATNPDKEN512 SMSISILLDN522 HPIARAEMPN 549 QLRKQLEAII559 ATDPLNPLTA569 EDKELLWHFR579 YESLKHPKAY589 PKLFSSVKWG 599 QQEIVAKTYQ609 LLARREVWDQ619 SALDVGLTMQ629 LLDCNFSDEN639 VRAIAVQKLE 649 SLEDDDVLHY659 LLQLVQAVKF669 EPYHDSALAR679 FLLKRGLRNK689 RIGHFLFWFL 699 RSEIAQSRHY709 QQRFAVILEA719 YLRGCGTAML729 HDFTQQVQVI739 EMLQKVTLDI 749 KSLSAEKYDV759 SSQVISQLKQ769 KLENLQNSQL779 PESFRVPYDP789 GLKAGALAIE 799 KCKVMASKKK809 PLWLEFKCAD819 PTALSNETIG829 IIFKHGDDLR839 QDMLILQILR 849 IMESIWETES859 LDLCLLPYGC869 ISTGDKIGMI879 EIVKDATTIA889 KIQQSTVGNT 899 GFKDEVLNHW910 LKEKSPTEEK920 FQAAVERFVY930 SCAGYCVATF940 VLGIGDRHND 950 NIMITETGNL960 FHIDFGHERV983 PFVLTPDFLF993 VMGTSGKKTS1003 PHFQKFQDIC 1013 VKAYLALRHH1023 TNLLIILFSM1033 MLMTGMPQLT1043 SKEDIEYIRD1053 ALTVGKNEED 1063 AKKYFLDQIE1073 VCRDKGWTVQ1083 FNWFLHLVL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QYT or .QYT2 or .QYT3 or :3QYT;style chemicals stick;color identity;select .A:804 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
4.680
SER806
4.098
PRO810
3.425
TRP812
4.318
ILE831
3.368
LYS833
2.632
ASP836
3.527
LEU838
4.956
ASP841
3.812
TYR867
4.180
|
|||||
| Ligand Name: AS-604850 | Ligand Info | |||||
| Structure Description | Crystal Structure of human PI3Kgamma complexed with AS604850 | PDB:2A4Z | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [14] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHSQTIKVSP237 DDTPGAILQS247 FFTEQDFVLR 273 VCGRDEYLVG283 ETPIKNFQWV293 RHCLKNGEEI303 HVVLDTPPDP313 ALDEVRKECD 358 RKFRVKIRGI368 DIPVLLTVFV383 EANIQHGQQV393 LCQRRTSPKP403 FTEEVLWNVW 413 LEFSIKIKDL423 PKGALLNLQI433 YCLLYYVNLL467 LIDHRFLLRR477 GEYVLHMWQI 487 SFNADKLTSA505 TNPDKENSMS515 ISILLDNYCH525 PIARAEMPNQ550 LRKQLEAIIA 560 TDPLNPLTAE570 DKELLWHFRY580 ESLKHPKAYP590 KLFSSVKWGQ600 QEIVAKTYQL 610 LARREVWDQS620 ALDVGLTMQL630 LDCNFSDENV640 RAIAVQKLES650 LEDDDVLHYL 660 LQLVQAVKFE670 PYHDSALARF680 LLKRGLRNKR690 IGHFLFWFLR700 SEIAQSRHYQ 710 QRFAVILEAY720 LRGCGTAMLH730 DFTQQVQVIE740 MLQKVTLDIK750 SLVISQLKQK 770 LENLQNSQLP780 ESFRVPYDPG790 LKAGALAIEK800 CKVMASKKKP810 LWLEFKCADP 820 TALSNETIGI830 IFKHGDDLRQ840 DMLILQILRI850 MESIWETESL860 DLCLLPYGCI 870 STGDKIGMIE880 IVKDATTIAK890 IQQSTVGNTG900 AFKDEVLNHW910 LKEKSPTEEK 920 FQAAVERFVY930 SCAGYCVATF940 VLGIGDRHND950 NIMITETGNL960 FHIDFERVPF 985 VLTPDFLFVM995 GTSGKKTSPH1005 FQKFQDICVK1015 AYLALRHHTN1025 LLIILFSMML 1035 MTGMPQLTSK1045 EDIEYIRDAL1055 TVGKNEEDAK1065 KYFLDQIEVC1075 RDKGWTVQFN 1085 WF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BYM or .BYM2 or .BYM3 or :3BYM;style chemicals stick;color identity;select .A:804 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
4.642
SER806
4.966
PRO810
3.523
TRP812
3.535
ILE831
3.823
LYS833
2.496
ASP836
4.596
LEU838
4.897
ASP841
4.309
TYR867
3.509
|
|||||
| Ligand Name: AZD6482 | Ligand Info | |||||
| Structure Description | PI3Kg in complex with AZD6482 | PDB:4URK | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [15] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMD 269 FVLRVCGRDE279 YLVGETPIKN289 FQWVRHCLKN299 GEEIHVVLDT309 PPDPALDEVR 319 KEECDRKFRV363 KIRGIDIPVL373 PRNTDLTVFV383 EANIQHGQQV393 LCQRRTSPKP 403 FTEEVLWNVW413 LEFSIKIKDL423 PKGALLNLQI433 YCQLLYYVNL466 LLIDHRFLLR 476 RGEYVLHMWQ486 ISGFNADKLT503 SATNPDKENS513 MSISILLDNR544 AEMPNQLRKQ 554 LEAIIATDPL564 NPLTAEDKEL574 LWHFRYESLK584 HPKAYPKLFS594 SVKWGQQEIV 604 AKTYQLLARR614 EVWDQSALDV624 GLTMQLLDCN634 FSDENVRAIA644 VQKLESLEDD 654 DVLHYLLQLV664 QAVKFEPYHD674 SALARFLLKR684 GLRNKRIGHF694 LFWFLRSEIA 704 QSRHYQQRFA714 VILEAYLRGC724 GTAMLHDFTQ734 QVQVIEMLQK744 VTLDIKSLSA 754 EKYDVSSQVI764 SQLKQKLENL774 QNSQLPESFR784 VPYDPGLKAG794 ALAIEKCKVM 804 ASKKKPLWLE814 FKCADPTALS824 NETIGIIFKH834 GDDLRQDMLI844 LQILRIMESI 854 WETESLDLCL864 LPYGCISTGD874 KIGMIEIVKD884 ATTIAKIQQS894 TVGNTGAFKD 904 EVLNHWLKEK914 SPTEEKFQAA924 VERFVYSCAG934 YCVATFVLGI944 GDRHNDNIMI 954 TETGNLFHID964 FGHILKERVP984 FVLTPDFLFV994 MGTSGKKTSP1004 HFQKFQDICV 1014 KAYLALRHHT1024 NLLIILFSMM1034 LMTGMPQLTS1044 KEDIEYIRDA1054 LTVGKNEEDA 1064 KKYFLDQIEV1074 CRDKGWTVQF1084 NWFLHLV
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A82 or .A822 or .A823 or :3A82;style chemicals stick;color identity;select .A:802 or .A:803 or .A:804 or .A:805 or .A:810 or .A:811 or .A:812 or .A:831 or .A:833 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
3.668
VAL803
4.183
MET804
3.442
ALA805
4.941
PRO810
3.729
LEU811
4.486
TRP812
3.513
ILE831
3.443
LYS833
3.670
ASP841
4.348
TYR867
3.837
|
|||||
| Ligand Name: 2-{4-[(4'-Methoxybiphenyl-3-Yl)sulfonyl]piperazin-1-Yl}-3-(4-Methoxyphenyl)pyrazine | Ligand Info | |||||
| Structure Description | Complexes of PI3Kgamma with isoform selective inhibitors. | PDB:4ANV | ||||
| Method | X-ray diffraction | Resolution | 2.13 Å | Mutation | No | [16] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKME 267 QDFVLRVCGR277 DEYLVGETPI287 KNFQWVRHCL297 KNGEEIHVVL307 DTPPDPALDE 317 VRKEETVSLW355 DCDRKFRVKI365 RGIDIPVLPR375 NLTVFVEANI387 QHGQQVLCQR 397 RTSPKPFTEE407 VLWNVWLEFS417 IKIKDLPKGA427 LLNLQIYCQL460 LYYVNLLLID 470 HRFLLRRGEY480 VLHMWQISGF497 NADKLTSATN507 PDKENSMSIS517 ILLDNYCHPI 527 ALPKHQRAEM547 PNQLRKQLEA557 IIATDPLNPL567 TAEDKELLWH577 FRYESLKHPK 587 AYPKLFSSVK597 WGQQEIVAKT607 YQLLARREVW617 DQSALDVGLT627 MQLLDCNFSD 637 ENVRAIAVQK647 LESLEDDDVL657 HYLLQLVQAV667 KFEPYHDSAL677 ARFLLKRGLR 687 NKRIGHFLFW697 FLRSEIAQSR707 HYQQRFAVIL717 EAYLRGCGTA727 MLHDFTQQVQ 737 VIEMLQKVTL747 DIKSLSAEVS760 SQVISQLKQK770 LENLQNSQLP780 ESFRVPYDPG 790 LKAGALAIEK800 CKVMASKKKP810 LWLEFKCADP820 TALSNETIGI830 IFKHGDDLRQ 840 DMLILQILRI850 MESIWETESL860 DLCLLPYGCI870 STGDKIGMIE880 IVKDATTIAK 890 IQQSTVGNTG900 AFKDEVLNHW910 LKEKSPTEEK920 FQAAVERFVY930 SCAGYCVATF 940 VLGIGDRHND950 NIMITETGNL960 FHIDFGHIKE981 RVPFVLTPDF991 LFVMGTSGKK 1001 TSPHFQKFQD1011 ICVKAYLALR1021 HHTNLLIILF1031 SMMLMTGMPE1041 LTSKEDIEYI 1051 RDALTVGKNE1061 EDAKKYFLDQ1071 IEVCRDKGWT1081 VQFNWFLH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .751 or .7512 or .7513 or :3751;style chemicals stick;color identity;select .A:804 or .A:805 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:886 or .A:887 or .A:890 or .A:950 or .A:951 or .A:953 or .A:961 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.345
ALA805
4.761
SER806
4.267
PRO810
3.371
TRP812
3.608
ILE831
3.619
LYS833
2.914
ASP841
4.529
TYR867
3.131
ILE879
3.655
GLU880
3.016
ILE881
3.421
|
|||||
| Ligand Name: 3-Amino-6-{4-Chloro-3-[(2,3-Difluorophenyl)sulfamoyl]phenyl}-N-Methylpyrazine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Complexes of PI3Kgamma with isoform selective inhibitors. | PDB:4ANW | ||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | No | [16] |
| PDB Sequence |
SSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 EQDFVLRVCG276 RDEYLVGETP286 IKNFQWVRHC296 LKNGEEIHVV306 LDTPPDPALD 316 EVRKECDRKF361 RVKIRGIDIP371 VLPRNTDLTV381 FVEANIQHGQ391 QVLCQRRTSP 401 KPFTEEVLWN411 VWLEFSIKIK421 DLPKGALLNL431 QIYCQLLYYV464 NLLLIDHRFL 474 LRRGEYVLHM484 WQISGFNADK501 LTSATNPDKE511 NSMSISILLD521 NRAEMPNQLR 552 KQLEAIIATD562 PLNPLTAEDK572 ELLWHFRYES582 LKHPKAYPKL592 FSSVKWGQQE 602 IVAKTYQLLA612 RREVWDQSAL622 DVGLTMQLLD632 CNFSDENVRA642 IAVQKLESLE 652 DDDVLHYLLQ662 LVQAVKFEPY672 HDSALARFLL682 KRGLRNKRIG692 HFLFWFLRSE 702 IAQSRHYQQR712 FAVILEAYLR722 GCGTAMLHDF732 TQQVQVIEML742 QKVTLDIKSL 752 SAEKYDVSSQ762 VISQLKQKLE772 NLQNSQLPES782 FRVPYDPGLK792 AGALAIEKCK 802 VMASKKKPLW812 LEFKCADPTA822 LSNETIGIIF832 KHGDDLRQDM842 LILQILRIME 852 SIWETESLDL862 CLLPYGCIST872 GDKIGMIEIV882 KDATTIAKIQ892 QSTVGNTGAF 902 KDEVLNHWLK912 EKSPTEEKFQ922 AAVERFVYSC932 AGYCVATFVL942 GIGDRHNDNI 952 MITETGNLFH962 IDFGHIERVP984 FVLTPDFLFV994 MGTSGKKTSP1004 HFQKFQDICV 1014 KAYLALRHHT1024 NLLIILFSMM1034 LMTGMPQLTS1044 KEDIEYIRDA1054 LTVGKNEEDA 1064 KKYFLDQIEV1074 CRDKGWTVQF1084 NWF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O92 or .O922 or .O923 or :3O92;style chemicals stick;color identity;select .A:804 or .A:805 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:886 or .A:887 or .A:890 or .A:950 or .A:953 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
2.974
ALA805
4.122
SER806
3.554
PRO810
3.799
TRP812
3.289
ILE831
3.330
LYS833
2.277
ASP841
3.972
TYR867
3.643
ILE879
3.661
GLU880
3.389
|
|||||
| Ligand Name: 5-{3-[(4-{3-[4-(1-Methylethyl)phenyl]pyrazin-2-yl}piperazin-1-yl)sulfonyl]phenyl}pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Complexes of PI3Kgamma with isoform selective inhibitors. | PDB:4ANX | ||||
| Method | X-ray diffraction | Resolution | 2.73 Å | Mutation | No | [16] |
| PDB Sequence |
SSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 EQDFVLRVCG276 RDEYLVGETP286 IKNFQWVRHC296 LKNGEEIHVV306 LDTPPDPALD 316 EVRKECDRKF361 RVKIRGIDIP371 VLPRNTDLTV381 FVEANIQHGQ391 QVLCQRRTSP 401 KPFTEEVLWN411 VWLEFSIKIK421 DLPKGALLNL431 QIYCQLLYYV464 NLLLIDHRFL 474 LRRGEYVLHM484 WQISGFNADK501 LTSATNPDKE511 NSMSISILLD521 NRAEMPNQLR 552 KQLEAIIATD562 PLNPLTAEDK572 ELLWHFRYES582 LKHPKAYPKL592 FSSVKWGQQE 602 IVAKTYQLLA612 RREVWDQSAL622 DVGLTMQLLD632 CNFSDENVRA642 IAVQKLESLE 652 DDDVLHYLLQ662 LVQAVKFEPY672 HDSALARFLL682 KRGLRNKRIG692 HFLFWFLRSE 702 IAQSRHYQQR712 FAVILEAYLR722 GCGTAMLHDF732 TQQVQVIEML742 QKVTLDIKSL 752 SAEKYDVSSQ762 VISQLKQKLE772 NLQNSQLPES782 FRVPYDPGLK792 AGALAIEKCK 802 VMASKKKPLW812 LEFKCADPTA822 LSNETIGIIF832 KHGDDLRQDM842 LILQILRIME 852 SIWETESLDL862 CLLPYGCIST872 GDKIGMIEIV882 KDATTIAKIQ892 QSTVGNTGAF 902 KDEVLNHWLK912 EKSPTEEKFQ922 AAVERFVYSC932 AGYCVATFVL942 GIGDRHNDNI 952 MITETGNLFH962 IDFGHIERVP984 FVLTPDFLFV994 MGTSGKKTSP1004 HFQKFQDICV 1014 KAYLALRHHT1024 NLLIILFSMM1034 LMTGMPQLTS1044 KEDIEYIRDA1054 LTVGKNEEDA 1064 KKYFLDQIEV1074 CRDKGWTVQF1084 NWF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .534 or .5342 or .5343 or :3534;style chemicals stick;color identity;select .A:802 or .A:804 or .A:805 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:885 or .A:886 or .A:887 or .A:890 or .A:950 or .A:951 or .A:953 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
4.741
MET804
3.286
ALA805
4.694
SER806
4.035
PRO810
3.961
TRP812
3.289
ILE831
3.496
LYS833
2.901
TYR867
3.525
ILE879
3.587
GLU880
3.138
ILE881
3.345
|
|||||
| Ligand Name: 3-Amino-N-Methyl-6-[3-(1h-Tetrazol-5-Yl)phenyl]pyrazine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Complexes of PI3Kgamma with isoform selective inhibitors. | PDB:4ANU | ||||
| Method | X-ray diffraction | Resolution | 2.81 Å | Mutation | No | [16] |
| PDB Sequence |
SSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 EQDFVLRVCG276 RDEYLVGETP286 IKNFQWVRHC296 LKNGEEIHVV306 LDTPPDPALD 316 EVRKECDRKF361 RVKIRGIDIP371 VLPRNTDLTV381 FVEANIQHGQ391 QVLCQRRTSP 401 KPFTEEVLWN411 VWLEFSIKIK421 DLPKGALLNL431 QIYCQLLYYV464 NLLLIDHRFL 474 LRRGEYVLHM484 WQISGFNADK501 LTSATNPDKE511 NSMSISILLD521 NRAEMPNQLR 552 KQLEAIIATD562 PLNPLTAEDK572 ELLWHFRYES582 LKHPKAYPKL592 FSSVKWGQQE 602 IVAKTYQLLA612 RREVWDQSAL622 DVGLTMQLLD632 CNFSDENVRA642 IAVQKLESLE 652 DDDVLHYLLQ662 LVQAVKFEPY672 HDSALARFLL682 KRGLRNKRIG692 HFLFWFLRSE 702 IAQSRHYQQR712 FAVILEAYLR722 GCGTAMLHDF732 TQQVQVIEML742 QKVTLDIKSL 752 SAEKYDVSSQ762 VISQLKQKLE772 NLQNSQLPES782 FRVPYDPGLK792 AGALAIEKCK 802 VMASKKKPLW812 LEFKCADPTA822 LSNETIGIIF832 KHGDDLRQDM842 LILQILRIME 852 SIWETESLDL862 CLLPYGCIST872 GDKIGMIEIV882 KDATTIAKIQ892 QSTVGNTGAF 902 KDEVLNHWLK912 EKSPTEEKFQ922 AAVERFVYSC932 AGYCVATFVL942 GIGDRHNDNI 952 MITETGNLFH962 IDFGHIERVP984 FVLTPDFLFV994 MGTSGKKTSP1004 HFQKFQDICV 1014 KAYLALRHHT1024 NLLIILFSMM1034 LMTGMPQLTS1044 KEDIEYIRDA1054 LTVGKNEEDA 1064 KKYFLDQIEV1074 CRDKGWTVQF1084 NWF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EM7 or .EM72 or .EM73 or :3EM7;style chemicals stick;color identity;select .A:804 or .A:810 or .A:812 or .A:831 or .A:833 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:885 or .A:887 or .A:953 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(4-(2-(5,6-dimethoxypyridin-3-yl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-1H-pyrazol-1-yl)acetonitrile | Ligand Info | |||||
| Structure Description | Phosphoinositide 3-Kinase gamma bound to an pyrrolopyridinone Inhibitor | PDB:6C1S | ||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | No | [17] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKVL 272 RVCGRDEYLV282 GETPIKNFQW292 VRHCLKNGEE302 IHVVLDTPPD312 PALDEVRKEC 357 DRKFRVKIRG367 IDIPVLTDLT380 VFVEANIQHG390 QQVLCQRRTS400 PKPFTEEVLW 410 NVWLEFSIKI420 KDLPKGALLN430 LQIYCVQLLY462 YVNLLLIDHR472 FLLRRGEYVL 482 HMWQISGSFN498 ADKLTSATNP508 DKENSMSISI518 LLDNRAEMPN549 QLRKQLEAII 559 ATDPLNPLTA569 EDKELLWHFR579 YESLKHPKAY589 PKLFSSVKWG599 QQEIVAKTYQ 609 LLARREVWDQ619 SALDVGLTMQ629 LLDCNFSDEN639 VRAIAVQKLE649 SLEDDDVLHY 659 LLQLVQAVKF669 EPYHDSALAR679 FLLKRGLRNK689 RIGHFLFWFL699 RSEIAQSRHY 709 QQRFAVILEA719 YLRGCGTAML729 HDFTQQVQVI739 EMLQKVTLDI749 KSLSAEKYDV 759 SSQVISQLKQ769 KLENLQNSQL779 PESFRVPYDP789 GLKAGALAIE799 KCKVMASKKK 809 PLWLEFKCAD819 PTALSNETIG829 IIFKHGDDLR839 QDMLILQILR849 IMESIWETES 859 LDLCLLPYGC869 ISTGDKIGMI879 EIVKDATTIA889 KIQQSTVGNT899 FKDEVLNHWL 911 KEKSPTEEKF921 QAAVERFVYS931 CAGYCVATFV941 LGIGDRHNDN951 IMITETGNLF 961 HIDFGHIKER982 VPFVLTPDFL992 FVMGTSGKKT1002 SPHFQKFQDI1012 CVKAYLALRH 1022 HTNLLIILFS1032 MMLMTGMPTS1044 KEDIEYIRDA1054 LTVGKNEEDA1064 KKYFLDQIEV 1074 CRDKGWTVQF1084 NWFLHL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EFV or .EFV2 or .EFV3 or :3EFV;style chemicals stick;color identity;select .A:804 or .A:810 or .A:812 or .A:814 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964 or .A:966; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
4.548
PRO810
3.848
TRP812
3.231
GLU814
4.969
ILE831
3.403
LYS833
3.494
ASP836
3.562
LEU838
3.726
ASP841
3.454
TYR867
3.304
ILE879
3.569
|
|||||
| Ligand Name: N-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea | Ligand Info | |||||
| Structure Description | Phosphoinositide 3-Kinase gamma bound to a thiazole inhibitor | PDB:7KKE | ||||
| Method | X-ray diffraction | Resolution | 2.81 Å | Mutation | No | [18] |
| PDB Sequence |
ASEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 AEQDFVLRVC275 GRDEYLVGET285 PIKNFQWVRH295 CLKNGEEIHV305 VLDTPPDPAL 315 DEVRKETVSL354 WDCDRKFRVK364 IRGIDIPVTD378 LTVFVEANIQ388 HGQQVLCQRR 398 TSPKPFTEEV408 LWNVWLEFSI418 KIKDLPKGAL428 LNLQIYCVQL460 LYYVNLLLID 470 HRFLLRRGEY480 VLHMWQISGF497 NADKLTSATN507 PDKENSMSIS517 ILLDNPIALP 530 KEMPNQLRKQ554 LEAIIATDPL564 NPLTAEDKEL574 LWHFRYESLK584 HPKAYPKLFS 594 SVKWGQQEIV604 AKTYQLLARR614 EVWDQSALDV624 GLTMQLLDCN634 FSDENVRAIA 644 VQKLESLEDD654 DVLHYLLQLV664 QAVKFEPYHD674 SALARFLLKR684 GLRNKRIGHF 694 LFWFLRSEIA704 QSRHYQQRFA714 VILEAYLRGC724 GTAMLHDFTQ734 QVQVIEMLQK 744 VTLDIKSLSA754 EKYDVSSQVI764 SQLKQKLENL774 QNSQLPESFR784 VPYDPGLKAG 794 ALAIEKCKVM804 ASKKKPLWLE814 FKCADPTNET827 IGIIFKHGDD837 LRQDMLILQI 847 LRIMESIWET857 ESLDLCLLPY867 GCISTGDKIG877 MIEIVKDATT887 IAKIQQSTVG 897 NTGAFKDEVL907 NHWLKEKSPT917 EEKFQAAVER927 FVYSCAGYCV937 ATFVLGIGDR 947 HNDNIMITET957 GNLFHIDFGH967 IERVPFVLTP989 DFLFVMGTSG999 KKTSPHFQKF 1009 QDICVKAYLA1019 LRHHTNLLII1029 LFSMMLMTGM1039 PQLTSKEDIE1049 YIRDALTVGK 1059 NEEDAKKYFL1069 DQIEVCRDKG1079 WTVQFNWFLH1089 LV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WJV or .WJV2 or .WJV3 or :3WJV;style chemicals stick;color identity;select .A:804 or .A:812 or .A:814 or .A:826 or .A:827 or .A:828 or .A:829 or .A:831 or .A:833 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
4.074
TRP812
3.307
GLU814
4.052
GLU826
4.135
THR827
3.671
ILE828
4.461
GLY829
3.707
ILE831
3.737
LYS833
2.872
ASP841
4.652
TYR867
3.901
|
|||||
| Ligand Name: 10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine | Ligand Info | |||||
| Structure Description | PI3K-gamma K802T in complex with Cpd 8 10-((1-(tert-butyl)piperidin-4-yl)sulfinyl)-2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine | PDB:6AUD | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | Yes | [19] |
| PDB Sequence |
MSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 AEQDFVLRVC275 GRDEYLVGET285 PIKNFQWVRH295 CLKNGEEIHV305 VLDTPPDPAL 315 DEVRKEECDR359 KFRVKIRGID369 IPVLPRNTDL379 TVFVEANIQH389 GQQVLCQRRT 399 SPKPFTEEVL409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCLLYY463 VNLLLIDHRF 473 LLRRGEYVLH483 MWQISGFNAD500 KLTSATNPDK510 ENSMSISILL520 DNHPIAEMPN 549 QLRKQLEAII559 ATDPLNPLTA569 EDKELLWHFR579 YESLKHPKAY589 PKLFSSVKWG 599 QQEIVAKTYQ609 LLARREVWDQ619 SALDVGLTMQ629 LLDCNFSDEN639 VRAIAVQKLE 649 SLEDDDVLHY659 LLQLVQAVKF669 EPYHDSALAR679 FLLKRGLRNK689 RIGHFLFWFL 699 RSEIAQSRHY709 QQRFAVILEA719 YLRGCGTAML729 HDFTQQVQVI739 EMLQKVTLDI 749 KSLSAEKYDV759 SSQVISQLKQ769 KLENLQNSQL779 PESFRVPYDP789 GLKAGALAIE 799 KCTVMASKKK809 PLWLEFKCAD819 PTALSNETIG829 IIFKHGDDLR839 QDMLILQILR 849 IMESIWETES859 LDLCLLPYGC869 ISTGDKIGMI879 EIVKDATTIA889 KIQQSTVGNT 899 GAFKDEVLNH909 WLKEKSPTEE919 KFQAAVERFV929 YSCAGYCVAT939 FVLGIGDRHN 949 DNIMITETGN959 LFHIDFGHIE981 RVPFVLTPDF991 LFVMGTSGKK1001 TSPHFQKFQD 1011 ICVKAYLALR1021 HHTNLLIILF1031 SMMLMTGMPQ1041 LTSKEDIEYI1051 RDALTVGKNE 1061 EDAKKYFLDQ1071 IEVCRDKGWT1081 VQFNWFLHLV1091
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BWY or .BWY2 or .BWY3 or :3BWY;style chemicals stick;color identity;select .A:802 or .A:804 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR802
3.957
MET804
4.416
SER806
4.092
PRO810
4.403
TRP812
3.397
ILE831
3.841
LYS833
2.948
ASP841
4.436
TYR867
4.104
ILE879
3.329
|
|||||
| Ligand Name: 6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4-pyridin-4-ylquinoline | Ligand Info | |||||
| Structure Description | Structure of Pi3K gamma with inhibitor | PDB:3L54 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [10] |
| PDB Sequence |
MSQAFQRQLT
155 ALIGYDVTDV165 SNVHDDELEF175 TRRGLVTPRM185 AEVASRDPKL195 YAMHPWVTSK 205 PLPEYLWKKI215 ANNCIFIVIH225 RSTTSQTIKV235 SPDDTPGAIL245 QSFFTDFVLR 273 VCGRDEYLVG283 ETPIKNFQWV293 RQCLKNGEEI303 HVVLDTPPDP313 ALDEVRKESL 354 WDCDRKFRVK364 IRGIDIPVLP374 RNTDLTVFVE384 ANIQHGQQVL394 CQRRTSPKPF 404 TEEVLWNVWL414 EFSIKIKDLP424 KGALLNLQIY434 CGQLLYYVNL466 LLIDHRFLLR 476 RGEYVLHMWQ486 IFNADKLTSA505 TNPDKENSMS515 ISILLDIALP530 KAEMPNQLRK 553 QLEAIIATDP563 LNPLTAEDKE573 LLWHFRYESL583 KHPKAYPKLF593 SSVKWGQQEI 603 VAKTYQLLAR613 REVWDQSALD623 VGLTMQLLDC633 NFSDENVRAI643 AVQKLESLED 653 DDVLHYLLQL663 VQAVKFEPYH673 DSALARFLLK683 RGLRNKRIGH693 FLFWFLRSEI 703 AQSRHYQQRF713 AVILEAYLRG723 CGTAMLHDFT733 QQVQVIEMLQ743 KVTLDIKSLD 758 VSSQVISQLK768 QKLENLQNLN778 LPESFRVPYD788 PGLKAGALAI798 EKCKVMASKK 808 KPLWLEFKCA818 DPTALSNETI828 GIIFKHGDDL838 RQDMLILQIL848 RIMESIWETE 858 SLDLCLLPYG868 CISTGDKIGM878 IEIVKDATTI888 AKIQQSTVGN898 TGAFKDEVLN 908 HWLKEKSPTE918 EKFQAAVERF928 VYSCAGYCVA938 TFVLGIGDRH948 NDNIMITETG 958 NLFHIDFGHI968 LGNYRVPFVL987 TPDFLFVMGT997 SGKKTSPHFQ1007 KFQDVCVKAY 1017 LALRHHTNLL1027 IILFSMMLMT1037 GMPQLTSKED1047 IEYIRDALTV1057 GKNEEDAKKY 1067 FLDQIEVCRD1077 KGWTVQFNWF1087 LHLVLGI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LXX or .LXX2 or .LXX3 or :3LXX;style chemicals stick;color identity;select .A:804 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.200
TRP812
3.886
ILE831
3.597
LYS833
2.897
ASP836
4.218
LEU838
4.992
ASP841
4.377
TYR867
3.463
ILE879
3.359
GLU880
2.987
|
|||||
| Ligand Name: 2H-Imidazo(4,5-C)(1,5)naphthyridin-2-one, 1,3-dihydro-1-(1-((2S)-2-hydroxy-1-oxopropyl)-4-piperidinyl)-3-methyl-8-(6-methyl-3-pyridinyl)- | Ligand Info | |||||
| Structure Description | Catalytic unit of PI3Kg in complex with PI3K/mTOR dual inhibitor PF-04979064 | PDB:4HVB | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [4] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMA 253 KDFVLRVCGR277 DEYLVGETPI287 KNFQWVRHCL297 KNGEEIHVVL307 DTPPDPALDE 317 VRKEECDRKF361 RVKIRGIDIP371 VLLTVFVEAN386 IQHGQQVLCQ396 RRTSPKPFTE 406 EVLWNVWLEF416 SIKIKDLPKG426 ALLNLQIYCL460 LYYVNLLLID470 HRFLLRRGEY 480 VLHMWQISGF497 NADKLTSATN507 PDKENSMSIS517 ILLDNHPIAR544 AEMPNQLRKQ 554 LEAIIATDPL564 NPLTAEDKEL574 LWHFRYESLK584 HPKAYPKLFS594 SVKWGQQEIV 604 AKTYQLLARR614 EVWDQSALDV624 GLTMQLLDCN634 FSDENVRAIA644 VQKLESLEDD 654 DVLHYLLQLV664 QAVKFEPYHD674 SALARFLLKR684 GLRNKRIGHF694 LFWFLRSEIA 704 QSRHYQQRFA714 VILEAYLRGC724 GTAMLHDFTQ734 QVQVIEMLQK744 VTLDIKSLSS 760 SQVISQLKQK770 LENLQNSQLP780 ESFRVPYDPG790 LKAGALAIEK800 CKVMASKKKP 810 LWLEFKCADP820 TALSNETIGI830 IFKHGDDLRQ840 DMLILQILRI850 MESIWETESL 860 DLCLLPYGCI870 STGDKIGMIE880 IVKDATTIAK890 IQQSTVGNTG900 AFKDEVLNHW 910 LKEKSPTEEK920 FQAAVERFVY930 SCAGYCVATF940 VLGIGDRHND950 NIMITETGNL 960 FHIDFGHILG970 NYVPFVLTPD990 FLFVMGTSGK1000 KTSPHFQKFQ1010 DICVKAYLAL 1020 RHHTNLLIIL1030 FSMMLMTGMP1040 QLTSKEDIEY1050 IRDALTVGKN1060 EEDAKKYFLD 1070 QIEVCRDKGW1080 TVQFNWFLHL1090
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .19P or .19P2 or .19P3 or :319P;style chemicals stick;color identity;select .A:804 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:951 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965 or .A:967; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
4.236
SER806
4.556
PRO810
4.129
TRP812
3.240
ILE831
3.477
LYS833
2.440
ASP836
3.433
LEU838
4.312
ASP841
3.534
TYR867
3.397
ILE879
3.453
|
|||||
| Ligand Name: (2z)-4,6-Dihydroxy-2-{[1-Methyl-4-(4-Methylpiperazin-1-Yl)-1h-Pyrrolo[2,3-B]pyridin-3-Yl]methylidene}-1-Benzofuran-3(2h)-One | Ligand Info | |||||
| Structure Description | PI3-kinase-gamma with a pyrrolopyridine-benzofuran inhibitor | PDB:3LJ3 | ||||
| Method | X-ray diffraction | Resolution | 2.43 Å | Mutation | Yes | [20] |
| PDB Sequence |
MSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 SEQDFVLRVC275 GRDEYLVGET285 PIKNFQWVRH295 CLKNGEEIHV305 VLDTPPDPAL 315 DEVRKEWDCD358 RKFRVKIRGI368 DIPVLDLTVF382 VEANIQHGQQ392 VLCQRRTSPK 402 PFTEEVLWNV412 WLEFSIKIKD422 LPKGALLNLQ432 IYCVRLLYYV464 NLLLIDHRFL 474 LRRGEYVLHM484 WQISSFNADK501 LTSATNPDKE511 NSMSISILLD521 NAEMPNQLRK 553 QLEAIIATDP563 LNPLTAEDKE573 LLWHFRYESL583 KHPKAYPKLF593 SSVKWGQQEI 603 VAKTYQLLAR613 REVWDQSALD623 VGLTMQLLDC633 NFSDENVRAI643 AVQKLESLED 653 DDVLHYLLQL663 VQAVKFEPYH673 DSALARFLLK683 RGLRNKRIGH693 FLFWFLRSEI 703 AQSRHYQQRF713 AVILEAYLRG723 CGTAMLHDFT733 QQVQVIEMLQ743 KVTLDIKSLV 759 SSQVISQLKQ769 KLENLQNSQL779 PESFRVPYDP789 GLKAGALAIE799 KCKVMASKKK 809 PLWLEFKCAD819 PTALSNETIG829 IIFKHGDDLR839 QDMLILQILR849 IMESIWETES 859 LDLCLLPYGC869 ISTGDKIGMI879 EIVKDATTIA889 KIQQSVGNTG900 AFKDEVLNHW 910 LKEKSPTEEK920 FQAAVERFVY930 SCAGYCVATF940 VLGIGDRHND950 NIMITETGNL 960 FHIDFGHILE981 RVPFVLTPDF991 LFVMGTSGKK1001 TSPHFQKFQD1011 ICVKAYLALR 1021 HHTNLLIILF1031 SMMLMTGMPQ1041 LTSKEDIEYI1051 RDALTVGKNE1061 EDAKKYFLDQ 1071 IEVCRDKGWT1081 VQFNWFLHL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WYE or .WYE2 or .WYE3 or :3WYE;style chemicals stick;color identity;select .A:804 or .A:812 or .A:831 or .A:833 or .A:838 or .A:841 or .A:867 or .A:869 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[1-({2-[2-(Dimethylamino)-1h-Benzimidazol-1-Yl]-9-Methyl-6-(Morpholin-4-Yl)-9h-Purin-8-Yl}methyl)piperidin-4-Yl]propan-2-Ol | Ligand Info | |||||
| Structure Description | Potent and Highly Selective Benzimidazole Inhibitors of PI3K-delta | PDB:4GB9 | ||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [21] |
| PDB Sequence |
MSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 AEQDFVLRVC275 GRDEYLVGET285 PIKNFQWVRH295 CLKNGEEIHV305 VLDTPPDPAL 315 DEVRKEECDR359 KFRVKIRGID369 IPVLPRNTDL379 TVFVEANIQH389 GQQVLCQRRT 399 SPKPFTEEVL409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCLLYY463 VNLLLIDHRF 473 LLRRGEYVLH483 MWQISGFNAD500 KLTSATNPDK510 ENSMSISILL520 DNHPIAAEMP 548 NQLRKQLEAI558 IATDPLNPLT568 AEDKELLWHF578 RYESLKHPKA588 YPKLFSSVKW 598 GQQEIVAKTY608 QLLARREVWD618 QSALDVGLTM628 QLLDCNFSDE638 NVRAIAVQKL 648 ESLEDDDVLH658 YLLQLVQAVK668 FEPYHDSALA678 RFLLKRGLRN688 KRIGHFLFWF 698 LRSEIAQSRH708 YQQRFAVILE718 AYLRGCGTAM728 LHDFTQQVQV738 IEMLQKVTLD 748 IKSLSAEKYD758 VSSQVISQLK768 QKLENLQNSQ778 LPESFRVPYD788 PGLKAGALAI 798 EKCKVMASKK808 KPLWLEFKCA818 DPTALSNETI828 GIIFKHGDDL838 RQDMLILQIL 848 RIMESIWETE858 SLDLCLLPYG868 CISTGDKIGM878 IEIVKDATTI888 AKIQQSTVGN 898 TGAFKDEVLN908 HWLKEKSPTE918 EKFQAAVERF928 VYSCAGYCVA938 TFVLGIGDRH 948 NDNIMITETG958 NLFHIDFGHE981 RVPFVLTPDF991 LFVMGTSGKK1001 TSPHFQKFQD 1011 ICVKAYLALR1021 HHTNLLIILF1031 SMMLMTGMPQ1041 LTSKEDIEYI1051 RDALTVGKNE 1061 EDAKKYFLDQ1071 IEVCRDKGWT1081 VQFNWFLHLV1091
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0WR or .0WR2 or .0WR3 or :30WR;style chemicals stick;color identity;select .A:802 or .A:804 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:886 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
3.300
MET804
3.886
SER806
4.159
PRO810
3.654
TRP812
3.424
ILE831
3.606
LYS833
2.655
LEU838
4.558
ASP841
3.179
TYR867
3.450
ILE879
3.334
GLU880
3.305
|
|||||
| Ligand Name: 6-Cyano-4-[[(1r)-1-(4-Methylphenyl)ethyl]amino]quinoline-3-Carboxamide | Ligand Info | |||||
| Structure Description | 3-Quinoline Carboxamides inhibitors of Pi3K | PDB:5G55 | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [22] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMR 268 DFVLRVCGRD278 EYLVGETPIK288 NFQWVRHCLK298 NGEEIHVVLD308 TPPDPALDEV 318 RKEEWDCDRK360 FRVKIRGIDI370 PVLPRNTDLT380 VFVEANIQHG390 QQVLCQRRTS 400 PKPFTEEVLW410 NVWLEFSIKI420 KDLPKGALLN430 LQIYCQLLYY463 VNLLLIDHRF 473 LLRRGEYVLH483 MWQISGFNAD500 KLTSATNPDK510 ENSMSISILL520 DNYCHRAEMP 548 NQLRKQLEAI558 IATDPLNPLT568 AEDKELLWHF578 RYESLKHPKA588 YPKLFSSVKW 598 GQQEIVAKTY608 QLLARREVWD618 QSALDVGLTM628 QLLDCNFSDE638 NVRAIAVQKL 648 ESLEDDDVLH658 YLLQLVQAVK668 FEPYHDSALA678 RFLLKRGLRN688 KRIGHFLFWF 698 LRSEIAQSRH708 YQQRFAVILE718 AYLRGCGTAM728 LHDFTQQVQV738 IEMLQKVTLD 748 IKSLSAEKYD758 VSSQVISQLK768 QKLENLQNSQ778 LPESFRVPYD788 PGLKAGALAI 798 EKCKVMASKK808 KPLWLEFKCA818 DPTALSNETI828 GIIFKHGDDL838 RQDMLILQIL 848 RIMESIWETE858 SLDLCLLPYG868 CISTGDKIGM878 IEIVKDATTI888 AKIQQSTVGN 898 TGAFKDEVLN908 HWLKEKSPTE918 EKFQAAVERF928 VYSCAGYCVA938 TFVLGIGDRH 948 NDNIMITETG958 NLFHIDFGHI968 LGNERVPFVL987 TPDFLFVMGT997 SGKKTSPHFQ 1007 KFQDICVKAY1017 LALRHHTNLL1027 IILFSMMLMT1037 GMPQLTSKED1047 IEYIRDALTV 1057 GKNEEDAKKY1067 FLDQIEVCRD1077 KGWTVQFNWF1087 LHLVLGI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3QH or .3QH2 or .3QH3 or :33QH;style chemicals stick;color identity;select .A:804 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-({4-[3-(Piperidin-1-Ylcarbonyl)phenyl]pyrimidin-2-Yl}amino)benzenesulfonamide | Ligand Info | |||||
| Structure Description | PI3 Kinase Gamma bound to a pyrmidine inhibitor | PDB:4FUL | ||||
| Method | X-ray diffraction | Resolution | 2.47 Å | Mutation | No | [23] |
| PDB Sequence |
EESQAFQRQL
154 TALIGYDVTD164 VSNVHDDELE174 FTRRGLVTPR184 MAEVASRDPK194 LYAMHPWVTS 204 KPLPEYLWKK214 IANNCIFIVI224 HRSTTSQTIK234 VSPDDTPGAI244 LQSFFTKMDF 270 VLRVCGRDEY280 LVGETPIKNF290 QWVRHCLKNG300 EEIHVVLDTP310 PDPALDEVRK 320 ECDRKFRVKI365 RGIDIPVLLT380 VFVEANIQHG390 QQVLCQRRTS400 PKPFTEEVLW 410 NVWLEFSIKI420 KDLPKGALLN430 LQIYCKVRLL461 YYVNLLLIDH471 RFLLRRGEYV 481 LHMWQISFNA499 DKLTSATNPD509 KENSMSISIL519 LDNYCHPVRA545 EMPNQLRKQL 555 EAIIATDPLN565 PLTAEDKELL575 WHFRYESLKH585 PKAYPKLFSS595 VKWGQQEIVA 605 KTYQLLARRE615 VWDQSALDVG625 LTMQLLDCNF635 SDENVRAIAV645 QKLESLEDDD 655 VLHYLLQLVQ665 AVKFEPYHDS675 ALARFLLKRG685 LRNKRIGHFL695 FWFLRSEIAQ 705 SRHYQQRFAV715 ILEAYLRGCG725 TAMLHDFTQQ735 VQVIEMLQKV745 TLDIKSLSAE 755 KYDVSSQVIS765 QLKQKLENLQ775 NSQLPESFRV785 PYDPGLKAGA795 LAIEKCKVMA 805 SKKKPLWLEF815 KCADPTALSN825 ETIGIIFKHG835 DDLRQDMLIL845 QILRIMESIW 855 ETESLDLCLL865 PYGCISTGDK875 IGMIEIVKDA885 TTIAKIQQST895 VGNTGAFKDE 905 VLNHWLKEKS915 PTEEKFQAAV925 ERFVYSCAGY935 CVATFVLGIG945 DRHNDNIMIT 955 ETGNLFHIDF965 GHIRVPFVLT988 PDFLFVMGTS998 KTSPHFQKFQ1010 DICVKAYLAL 1020 RHHTNLLIIL1030 FSMMLMTGMP1040 QLTSKEDIEY1050 IRDALTVGKN1060 EEDAKKYFLD 1070 QIEVCRDKGW1080 TVQFNWFLHL1090 VL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0VU or .0VU2 or .0VU3 or :30VU;style chemicals stick;color identity;select .A:802 or .A:804 or .A:805 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:885 or .A:886 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
4.230
MET804
3.580
ALA805
4.254
SER806
3.881
PRO810
3.579
TRP812
3.718
ILE831
3.794
LYS833
3.023
TYR867
3.811
ILE879
3.640
GLU880
2.965
|
|||||
| Ligand Name: 3-[4-Amino-1-(1-Methylethyl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]phenol | Ligand Info | |||||
| Structure Description | complex of human phosphoinositide 3-kinase catalytic subunit gamma (p110 gamma) with PIK-284 | PDB:2V4L | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [24] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMA 253 KQDFVLRVCG276 RDEYLVGETP286 IKNFQWVRHC296 LKNGEEIHVV306 LDTPPDPALD 316 EVRKEEWCDR359 KFRVKIRGID369 IPVLPRNTDL379 TVFVEANIQH389 GQQVLCQRRT 399 SPKPFTEEVL409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCGRLL461 YYVNLLLIDH 471 RFLLRRGEYV481 LHMWQISGFN498 ADKLTSATNP508 DKENSMSISI518 LLDNHPIARA 545 EMPNQLRKQL555 EAIIATDPLN565 PLTAEDKELL575 WHFRYESLKH585 PKAYPKLFSS 595 VKWGQQEIVA605 KTYQLLARRE615 VWDQSALDVG625 LTMQLLDCNF635 SDENVRAIAV 645 QKLESLEDDD655 VLHYLLQLVQ665 AVKFEPYHDS675 ALARFLLKRG685 LRNKRIGHFL 695 FWFLRSEIAQ705 SRHYQQRFAV715 ILEAYLRGCG725 TAMLHDFTQQ735 VQVIEMLQKV 745 TLDIKSLSAE755 KYDVSSQVIS765 QLKQKLENLQ775 NSQLPESFRV785 PYDPGLKAGA 795 LAIEKCKVMA805 SKKKPLWLEF815 KCADPTALSN825 ETIGIIFKHG835 DDLRQDMLIL 845 QILRIMESIW855 ETESLDLCLL865 PYGCISTGDK875 IGMIEIVKDA885 TTIAKIQQST 895 VGNTGAFKDE905 VLNHWLKEKS915 PTEEKFQAAV925 ERFVYSCAGY935 CVATFVLGIG 945 DRHNDNIMIT955 ETGNLFHIDF965 GHERVPFVLT988 PDFLFVMGTS998 GKKTSPHFQK 1008 FQDICVKAYL1018 ALRHHTNLLI1028 ILFSMMLMTG1038 MPQLTSKEDI1048 EYIRDALTVG 1058 KNEEDAKKYF1068 LDQIEVCRDK1078 GWTVQFNWFL1088 HLVLG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ABJ or .ABJ2 or .ABJ3 or :3ABJ;style chemicals stick;color identity;select .A:804 or .A:812 or .A:831 or .A:833 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:950 or .A:953 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5,7-Dimethylpyrazolo[1,5-a]pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Fragment Bound to PI3Kinase gamma | PDB:3ZVV | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [25] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMA 253 KDFVLRVCGR277 DEYLVGETPI287 KNFQWVRHCL297 KNGEEIHVVL307 DTPPDPALDE 317 VRKEECDRKF361 RVKIRGIDIP371 VLPRNTDLTV381 FVEANIQHGQ391 QVLCQRRTSP 401 KPFTEEVLWN411 VWLEFSIKIK421 DLPKGALLNL431 QIYCLLYYVN465 LLLIDHRFLL 475 RRGEYVLHMW485 QISGFNADKL502 TSATNPDKEN512 SMSISILLDN522 HPIARAEMPN 549 QLRKQLEAII559 ATDPLNPLTA569 EDKELLWHFR579 YESLKHPKAY589 PKLFSSVKWG 599 QQEIVAKTYQ609 LLARREVWDQ619 SALDVGLTMQ629 LLDCNFSDEN639 VRAIAVQKLE 649 SLEDDDVLHY659 LLQLVQAVKF669 EPYHDSALAR679 FLLKRGLRNK689 RIGHFLFWFL 699 RSEIAQSRHY709 QQRFAVILEA719 YLRGCGTAML729 HDFTQQVQVI739 EMLQKVTLDI 749 KSLISQLKQK770 LENLQNSQLP780 ESFRVPYDPG790 LKAGALAIEK800 CKVMASKKKP 810 LWLEFKCADP820 TALSNETIGI830 IFKHGDDLRQ840 DMLILQILRI850 MESIWETESL 860 DLCLLPYGCI870 STGDKIGMIE880 IVKDATTIAK890 IQQSTVGNTG900 AFKDEVLNHW 910 LKEKSPTEEK920 FQAAVERFVY930 SCAGYCVATF940 VLGIGDRHND950 NIMITETGNL 960 FHIDFGHERV983 PFVLTPDFLF993 VMGTSGKKTS1003 PHFQKFQDIC1013 VKAYLALRHH 1023 TNLLIILFSM1033 MLMTGMPQLT1043 SKEDIEYIRD1053 ALTVGKNEED1063 AKKYFLDQIE 1073 VCRDKGWTVQ1083 FNWFLHLVL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XAZ or .XAZ2 or .XAZ3 or :3XAZ;style chemicals stick;color identity;select .A:812 or .A:831 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(2,3-Dihydro-7,8-dimethoxyimidazo[1,2-C] quinazolin-5-YL)nicotinamide | Ligand Info | |||||
| Structure Description | A pharmacological map of the PI3-K family defines a role for p110alpha in signaling: The structure of complex of phosphoinositide 3-kinase gamma with inhibitor PIK-90 | PDB:2CHX | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [13] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMA 253 KDFVLRVCGR277 DEYLVGETPI287 KNFQWVRHCL297 KNGEEIHVVL307 DTPPDPALDE 317 VRKEEWCDRK360 FRVKIRGIDI370 PVLPRNTDLT380 VFVEANIQHG390 QQVLCQRRTS 400 PKPFTEEVLW410 NVWLEFSIKI420 KDLPKGALLN430 LQIYCRLLYY463 VNLLLIDHRF 473 LLRRGEYVLH483 MWQISGFNAD500 KLTSATNPDK510 ENSMSISILL520 DNHPIARAEM 547 PNQLRKQLEA557 IIATDPLNPL567 TAEDKELLWH577 FRYESLKHPK587 AYPKLFSSVK 597 WGQQEIVAKT607 YQLLARREVW617 DQSALDVGLT627 MQLLDCNFSD637 ENVRAIAVQK 647 LESLEDDDVL657 HYLLQLVQAV667 KFEPYHDSAL677 ARFLLKRGLR687 NKRIGHFLFW 697 FLRSEIAQSR707 HYQQRFAVIL717 EAYLRGCGTA727 MLHDFTQQVQ737 VIEMLQKVTL 747 DIKSLSAEKY757 DVSSQVISQL767 KQKLENLQNS777 QLPESFRVPY787 DPGLKAGALA 797 IEKCKVMASK807 KKPLWLEFKC817 ADPTALSNET827 IGIIFKHGDD837 LRQDMLILQI 847 LRIMESIWET857 ESLDLCLLPY867 GCISTGDKIG877 MIEIVKDATT887 IAKIQQSTVG 897 NTGAFKDEVL907 NHWLKEKSPT917 EEKFQAAVER927 FVYSCAGYCV937 ATFVLGIGDR 947 HNDNIMITET957 GNLFHIDFGH967 ERVPFVLTPD990 FLFVMGTSGK1000 KTSPHFQKFQ 1010 DICVKAYLAL1020 RHHTNLLIIL1030 FSMMLMTGMP1040 QLTSKEDIEY1050 IRDALTVGKN 1060 EEDAKKYFLD1070 QIEVCRDKGW1080 TVQFNWFLHL1090 VLG
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .090 or .0902 or .0903 or :3090;style chemicals stick;color identity;select .A:804 or .A:812 or .A:831 or .A:833 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(2-Chlorophenyl)-N-Methyl-4h-Thieno[3,2-C]chromene-2-Carboxamide | Ligand Info | |||||
| Structure Description | Structure-based design of thienobenzoxepin inhibitors of PI3- kinase | PDB:3R7Q | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [26] |
| PDB Sequence |
MSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 AEQDFVLRVC275 GRDEYLVGET285 PIKNFQWVRH295 CLKNGEEIHV305 VLDTPPDPAL 315 DEVRKEECDR359 KFRVKIRGID369 IPVLPTDLTV381 FVEANIQHGQ391 QVLCQRRTSP 401 KPFTEEVLWN411 VWLEFSIKIK421 DLPKGALLNL431 QIYCLLYYVN465 LLLIDHRFLL 475 RRGEYVLHMW485 QISGFNADKL502 TSATNPDKEN512 SMSISILLDN522 YCHPIARAEM 547 PNQLRKQLEA557 IIATDPLNPL567 TAEDKELLWH577 FRYESLKHPK587 AYPKLFSSVK 597 WGQQEIVAKT607 YQLLARREVW617 DQSALDVGLT627 MQLLDCNFSD637 ENVRAIAVQK 647 LESLEDDDVL657 HYLLQLVQAV667 KFEPYHDSAL677 ARFLLKRGLR687 NKRIGHFLFW 697 FLRSEIAQSR707 HYQQRFAVIL717 EAYLRGCGTA727 MLHDFTQQVQ737 VIEMLQKVTL 747 DIKSLSAEKY757 DVSSQVISQL767 KQKLENLQNS777 QLPESFRVPY787 DPGLKAGALA 797 IEKCKVMASK807 KKPLWLEFKC817 ADPTALSNET827 IGIIFKHGDD837 LRQDMLILQI 847 LRIMESIWET857 ESLDLCLLPY867 GCISTGDKIG877 MIEIVKDATT887 IAKIQQSTGA 901 FKDEVLNHWL911 KEKSPTEEKF921 QAAVERFVYS931 CAGYCVATFV941 LGIGDRHNDN 951 IMITETGNLF961 HIDFGHERVP984 FVLTPDFLFV994 MGTSGKKTSP1004 HFQKFQDICV 1014 KAYLALRHHT1024 NLLIILFSMM1034 LMTGMPQLTS1044 KEDIEYIRDA1054 LTVGKNEEDA 1064 KKYFLDQIEV1074 CRDKGWTVQF1084 NWFLHLV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAV or .FAV2 or .FAV3 or :3FAV;style chemicals stick;color identity;select .A:804 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N~2~-{2-Chloro-4-[(4-Methylpiperazin-1-Yl)carbonyl]phenyl}-N~2~,N~8~-Dimethyl-4,5-Dihydrothieno[3,2-D][1]benzoxepine-2,8-Dicarboxamide | Ligand Info | |||||
| Structure Description | Rational Design of PI3K-alpha Inhibitors that Exhibit Selectivity Over the PI3K-beta Isoform | PDB:3T8M | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [27] |
| PDB Sequence |
MSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 AEQDFVLRVC275 GRDEYLVGET285 PIKNFQWVRH295 CLKNGEEIHV305 VLDTPPDPAL 315 DEVRKEECDR359 KFRVKIRGID369 IPVLPRNTDL379 TVFVEANIQH389 GQQVLCQRRT 399 SPKPFTEEVL409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCLLYY463 VNLLLIDHRF 473 LLRRGEYVLH483 MWQISGFNAD500 KLTSATNPDK510 ENSMSISILL520 DNHPIARAEM 547 PNQLRKQLEA557 IIATDPLNPL567 TAEDKELLWH577 FRYESLKHPK587 AYPKLFSSVK 597 WGQQEIVAKT607 YQLLARREVW617 DQSALDVGLT627 MQLLDCNFSD637 ENVRAIAVQK 647 LESLEDDDVL657 HYLLQLVQAV667 KFEPYHDSAL677 ARFLLKRGLR687 NKRIGHFLFW 697 FLRSEIAQSR707 HYQQRFAVIL717 EAYLRGCGTA727 MLHDFTQQVQ737 VIEMLQKVTL 747 DIKSLSAEKY757 DVSSQVISQL767 KQKLENLQNS777 QLPESFRVPY787 DPGLKAGALA 797 IEKCKVMASK807 KKPLWLEFKC817 ADPTALSNET827 IGIIFKHGDD837 LRQDMLILQI 847 LRIMESIWET857 ESLDLCLLPY867 GCISTGDKIG877 MIEIVKDATT887 IAKIQQSTVG 897 NTGAFKDEVL907 NHWLKEKSPT917 EEKFQAAVER927 FVYSCAGYCV937 ATFVLGIGDR 947 HNDNIMITET957 GNLFHIDFGH967 ERVPFVLTPD990 FLFVMGTSGK1000 KTSPHFQKFQ 1010 DICVKAYLAL1020 RHHTNLLIIL1030 FSMMLMTGMP1040 QLTSKEDIEY1050 IRDALTVGKN 1060 EEDAKKYFLD1070 QIEVCRDKGW1080 TVQFNWFLHL1090 V
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3T8 or .3T82 or .3T83 or :33T8;style chemicals stick;color identity;select .A:804 or .A:805 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.597
ALA805
3.576
SER806
2.852
PRO810
4.193
TRP812
3.542
ILE831
3.816
LYS833
4.180
ASP841
4.607
TYR867
3.741
ILE879
3.888
GLU880
3.360
|
|||||
| Ligand Name: 5-(2-Morpholin-4-Yl-7-Pyridin-3-Yl-6,7-Dihydro-5h-Pyrrolo[2,3-D]pyrimidin-4-Yl)-Pyrimidin-2-Ylamine | Ligand Info | |||||
| Structure Description | Crystal structure of human PI3K-gamma in complex with CH5108134 | PDB:3APD | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [3] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMA 253 SEQDFVLRVC275 GRDEYLVGET285 PIKNFQWVRH295 CLKNGEEIHV305 VLDTPPDPAL 315 DEVRKECDRK360 FRVKIRGIDI370 PVLPTDLTVF382 VEANIQHGQQ392 VLCQRRTSPK 402 PFTEEVLWNV412 WLEFSIKIKD422 LPKGALLNLQ432 IYCVQLLYYV464 NLLLIDHRFL 474 LRRGEYVLHM484 WQISGFNADK501 LTSATNPDKE511 NSMSISILLD521 NEMPNQLRKQ 554 LEAIIATDPL564 NPLTAEDKEL574 LWHFRYESLK584 HPKAYPKLFS594 SVKWGQQEIV 604 AKTYQLLARR614 EVWDQSALDV624 GLTMQLLDCN634 FSDENVRAIA644 VQKLESLEDD 654 DVLHYLLQLV664 QAVKFEPYHD674 SALARFLLKR684 GLRNKRIGHF694 LFWFLRSEIA 704 QSRHYQQRFA714 VILEAYLRGC724 GTAMLHDFTQ734 QVQVIEMLQK744 VTLDIKSLSA 754 DVSSQVISQL767 KQKLENLQNS777 QLPESFRVPY787 DPGLKAGALA797 IEKCKVMASK 807 KKPLWLEFKC817 ADPTALSNET827 IGIIFKHGDD837 LRQDMLILQI847 LRIMESIWET 857 ESLDLCLLPY867 GCISTGDKIG877 MIEIVKDATT887 IAKIQQSTVG897 NTGAFKDEVL 907 NHWLKEKSPT917 EEKFQAAVER927 FVYSCAGYCV937 ATFVLGIGDR947 HNDNIMITET 957 GNLFHIDFGH967 ILGNNKERVP984 FVLTPDFLFV994 MGTSGKKTSP1004 HFQKFQDICV 1014 KAYLALRHHT1024 NLLIILFSMM1034 LMTGMPQLTS1044 KEDIEYIRDA1054 LTVGKNEEDA 1064 KKYFLDQIEV1074 CRDKGWTVQF1084 NWFLHLVLG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MMY or .MMY2 or .MMY3 or :3MMY;style chemicals stick;color identity;select .A:804 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:886 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.805
TRP812
4.275
ILE831
3.503
LYS833
3.072
ASP836
3.026
LEU838
3.765
ASP841
3.724
TYR867
3.927
ILE879
3.221
GLU880
3.370
ILE881
3.436
|
|||||
| Ligand Name: 2-((9H-Purin-6-ylthio)methyl)-5-chloro-3-(2-methoxyphenyl)quinazolin-4(3H)-one | Ligand Info | |||||
| Structure Description | A pharmacological map of the PI3-K family defines a role for p110 alpha in signaling: The structure of complex of phosphoinositide 3- kinase gamma with inhibitor PIK-39 | PDB:2CHW | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [13] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMA 253 KDFVLRVCGR277 DEYLVGETPI287 KNFQWVRHCL297 KNGEEIHVVL307 DTPPDPALDE 317 VRKEECDRKF361 RVKIRGIDIP371 VLPRNTDLTV381 FVEANIQHGQ391 QVLCQRRTSP 401 KPFTEEVLWN411 VWLEFSIKIK421 DLPKGALLNL431 QIYCLLYYVN465 LLLIDHRFLL 475 RRGEYVLHMW485 QISGFNADKL502 TSATNPDKEN512 SMSISILLDN522 HPIARAEMPN 549 QLRKQLEAII559 ATDPLNPLTA569 EDKELLWHFR579 YESLKHPKAY589 PKLFSSVKWG 599 QQEIVAKTYQ609 LLARREVWDQ619 SALDVGLTMQ629 LLDCNFSDEN639 VRAIAVQKLE 649 SLEDDDVLHY659 LLQLVQAVKF669 EPYHDSALAR679 FLLKRGLRNK689 RIGHFLFWFL 699 RSEIAQSRHY709 QQRFAVILEA719 YLRGCGTAML729 HDFTQQVQVI739 EMLQKVTLDI 749 KSLSAEKYDV759 SSQVISQLKQ769 KLENLQNSQL779 PESFRVPYDP789 GLKAGALAIE 799 KCKVMASKKK809 PLWLEFKCAD819 PTALSNETIG829 IIFKHGDDLR839 QDMLILQILR 849 IMESIWETES859 LDLCLLPYGC869 ISTGDKIGMI879 EIVKDATTIA889 KIQQSTVGNT 899 GAFKDEVLNH909 WLKEKSPTEE919 KFQAAVERFV929 YSCAGYCVAT939 FVLGIGDRHN 949 DNIMITETGN959 LFHIDFGHER982 VPFVLTPDFL992 FVMGTSGKKT1002 SPHFQKFQDI 1012 CVKAYLALRH1022 HTNLLIILFS1032 MMLMTGMPQL1042 TSKEDIEYIR1052 DALTVGKNEE 1062 DAKKYFLDQI1072 EVCRDKGWTV1082 QFNWFLHLVL1092
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .039 or .0392 or .0393 or :3039;style chemicals stick;color identity;select .A:802 or .A:803 or .A:804 or .A:810 or .A:811 or .A:812 or .A:831 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:886 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
4.091
VAL803
3.732
MET804
3.686
PRO810
3.626
LEU811
3.311
TRP812
3.149
ILE831
3.268
TYR867
4.069
ILE879
3.662
GLU880
3.029
|
|||||
| Ligand Name: 4-Amino-2-Methyl-N-(1h-Pyrazol-3-Yl)quinazoline-8-Carboxamide | Ligand Info | |||||
| Structure Description | Quinazolines with intra-molecular hydrogen bonding scaffold (iMHBS) as PI3K/mTOR dual inhibitors. | PDB:3PRZ | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [28] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMD 269 FVLRVCGRDE279 YLVGETPIKN289 FQWVRHCLKN299 GEEIHVVLDT309 PPDPALDEVR 319 KEEVSLWDCD358 RKFRVKIRGI368 DIPVLLTVFV383 EANIQHGQQV393 LCQRRTSPKP 403 FTEEVLWNVW413 LEFSIKIKDL423 PKGALLNLQI433 YCVQLLYYVN465 LLLIDHRFLL 475 RRGEYVLHMW485 QISGFNADKL502 TSATNPDKEN512 SMSISILLDN522 YCHPIALPRA 545 EMPNQLRKQL555 EAIIATDPLN565 PLTAEDKELL575 WHFRYESLKH585 PKAYPKLFSS 595 VKWGQQEIVA605 KTYQLLARRE615 VWDQSALDVG625 LTMQLLDCNF635 SDENVRAIAV 645 QKLESLEDDD655 VLHYLLQLVQ665 AVKFEPYHDS675 ALARFLLKRG685 LRNKRIGHFL 695 FWFLRSEIAQ705 SRHYQQRFAV715 ILEAYLRGCG725 TAMLHDFTQQ735 VQVIEMLQKV 745 TLDIKSLSSS761 QVISQLKQKL771 ENLQNSQLPE781 SFRVPYDPGL791 KAGALAIEKC 801 KVMASKKKPL811 WLEFKCADPT821 ALSNETIGII831 FKHGDDLRQD841 MLILQILRIM 851 ESIWETESLD861 LCLLPYGCIS871 TGDKIGMIEI881 VKDATTIAKI891 QQSTVGNTGA 901 FKDEVLNHWL911 KEKSPTEEKF921 QAAVERFVYS931 CAGYCVATFV941 LGIGDRHNDN 951 IMITETGNLF961 HIDFGHILGN971 YERVPFVLTP989 DFLFVMGTSG999 KKTSPHFQKF 1009 QDICVKAYLA1019 LRHHTNLLII1029 LFSMMLMTGM1039 PQLTSKEDIE1049 YIRDALTVGK 1059 NEEDAKKYFL1069 DQIEVCRDKG1079 WTVQFNWFLH1089 LVLG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3RZ or .3RZ2 or .3RZ3 or :33RZ;style chemicals stick;color identity;select .A:804 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Amino-N-(6-Methoxypyridin-3-Yl)-2-Methylquinazoline-8-Carboxamide | Ligand Info | |||||
| Structure Description | Quinazolines with intra-molecular hydrogen bonding scaffold (iMHBS) as PI3K/mTOR dual inhibitors. | PDB:3PS6 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [28] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMD 269 FVLRVCGRDE279 YLVGETPIKN289 FQWVRHCLKN299 GEEIHVVLDT309 PPDPALDEVR 319 KEVSLWDCDR359 KFRVKIRGID369 IPVLLTVFVE384 ANIQHGQQVL394 CQRRTSPKPF 404 TEEVLWNVWL414 EFSIKIKDLP424 KGALLNLQIY434 CVQLLYYVNL466 LLIDHRFLLR 476 RGEYVLHMWQ486 ISGFNADKLT503 SATNPDKENS513 MSISILLDNY523 PIALPRAEMP 548 NQLRKQLEAI558 IATDPLNPLT568 AEDKELLWHF578 RYESLKHPKA588 YPKLFSSVKW 598 GQQEIVAKTY608 QLLARREVWD618 QSALDVGLTM628 QLLDCNFSDE638 NVRAIAVQKL 648 ESLEDDDVLH658 YLLQLVQAVK668 FEPYHDSALA678 RFLLKRGLRN688 KRIGHFLFWF 698 LRSEIAQSRH708 YQQRFAVILE718 AYLRGCGTAM728 LHDFTQQVQV738 IEMLQKVTLD 748 IKSLSSSQVI764 SQLKQKLENL774 QNSQLPESFR784 VPYDPGLKAG794 ALAIEKCKVM 804 ASKKKPLWLE814 FKCADPTALS824 NETIGIIFKH834 GDDLRQDMLI844 LQILRIMESI 854 WETESLDLCL864 LPYGCISTGD874 KIGMIEIVKD884 ATTIAKIQQS894 TVGNTGAFKD 904 EVLNHWLKEK914 SPTEEKFQAA924 VERFVYSCAG934 YCVATFVLGI944 GDRHNDNIMI 954 TETGNLFHID964 FGHILGNYER982 VPFVLTPDFL992 FVMGTSGKKT1002 SPHFQKFQDI 1012 CVKAYLALRH1022 HTNLLIILFS1032 MMLMTGMPQL1042 TSKEDIEYIR1052 DALTVGKNEE 1062 DAKKYFLDQI1072 EVCRDKGWTV1082 QFNWFLHLVL1092 G
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3PS or .3PS2 or .3PS3 or :33PS;style chemicals stick;color identity;select .A:804 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965 or .A:966 or .A:967; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
4.524
TRP812
3.907
ILE831
3.540
LYS833
3.216
ASP836
3.810
LEU838
3.621
ASP841
3.102
TYR867
3.275
ILE879
3.518
GLU880
3.455
|
|||||
| Ligand Name: N-[5-(6-Methoxypyrazin-2-Yl)-4,5,6,7-Tetrahydro[1,3]thiazolo[5,4-C]pyridin-2-Yl]acetamide | Ligand Info | |||||
| Structure Description | Structure of PI3K gamma in complex with an inhibitor | PDB:4XZ4 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [29] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMA 253 KQDFVLRVCG276 RDEYLVGETP286 IKNFQWVRHC296 LKNGEEIHVV306 LDTPPDPALD 316 EVRKEEWCDR359 KFRVKIRGID369 IPVLPRNTDL379 TVFVEANIQH389 GQQVLCQRRT 399 SPKPFTEEVL409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCRLLY462 YVNLLLIDHR 472 FLLRRGEYVL482 HMWQISGFNA499 DKLTSATNPD509 KENSMSISIL519 LDNHPIARAE 546 MPNQLRKQLE556 AIIATDPLNP566 LTAEDKELLW576 HFRYESLKHP586 KAYPKLFSSV 596 KWGQQEIVAK606 TYQLLARREV616 WDQSALDVGL626 TMQLLDCNFS636 DENVRAIAVQ 646 KLESLEDDDV656 LHYLLQLVQA666 VKFEPYHDSA676 LARFLLKRGL686 RNKRIGHFLF 696 WFLRSEIAQS706 RHYQQRFAVI716 LEAYLRGCGT726 AMLHDFTQQV736 QVIEMLQKVT 746 LDIKSLSAEK756 YDVSSQVISQ766 LKQKLENLQN776 SQLPESFRVP786 YDPGLKAGAL 796 AIEKCKVMAS806 KKKPLWLEFK816 CADPTALSNE826 TIGIIFKHGD836 DLRQDMLILQ 846 ILRIMESIWE856 TESLDLCLLP866 YGCISTGDKI876 GMIEIVKDAT886 TIAKIQQSTV 896 GNTGAFKDEV906 LNHWLKEKSP916 TEEKFQAAVE926 RFVYSCAGYC936 VATFVLGIGD 946 RHNDNIMITE956 TGNLFHIDFG966 HERVPFVLTP989 DFLFVMGTSG999 KKTSPHFQKF 1009 QDICVKAYLA1019 LRHHTNLLII1029 LFSMMLMTGM1039 PQLTSKEDIE1049 YIRDALTVGK 1059 NEEDAKKYFL1069 DQIEVCRDKG1079 WTVQFNWFLH1089 LVL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .456 or .4562 or .4563 or :3456;style chemicals stick;color identity;select .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(1-{[2-(5-Fluoro-1h-Indol-4-Yl)-4-(Morpholin-4-Yl)pyrido[3,2-D]pyrimidin-6-Yl]methyl}piperidin-4-Yl)propan-2-Ol | Ligand Info | |||||
| Structure Description | Potent and Selective Inhibitors of PI3K-delta: Obtaining Isoform Selectivity from the Affinity Pocket and Tryptophan Shelf | PDB:4EZJ | ||||
| Method | X-ray diffraction | Resolution | 2.67 Å | Mutation | Yes | [30] |
| PDB Sequence |
MSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKE 267 QDFVLRVCGR277 DEYLVGETPI287 KNFQWVRHCL297 KNGEEIHVVL307 DTPPDPALDE 317 VRKCDRKFRV363 KIRGIDIPVL373 PRNTDLTVFV383 EANIQHGQQV393 LCQRRTSPKP 403 FTEEVLWNVW413 LEFSIKIKDL423 PKGALLNLQI433 YCLLYYVNLL467 LIDHRFLLRR 477 GEYVLHMWQI487 SGFNADKLTS504 ATNPDKENSM514 SISILLDNHP526 EMPNQLRKQL 555 EAIIATDPLN565 PLTAEDKELL575 WHFRYESLKH585 PKAYPKLFSS595 VKWGQQEIVA 605 KTYQLLARRE615 VWDQSALDVG625 LTMQLLDCNF635 SDENVRAIAV645 QKLESLEDDD 655 VLHYLLQLVQ665 AVKFEPYHDS675 ALARFLLKRG685 LRNKRIGHFL695 FWFLRSEIAQ 705 SRHYQQRFAV715 ILEAYLRGCG725 TAMLHDFTQQ735 VQVIEMLQKV745 TLDIKSLSAE 755 KYDVSSQVIS765 QLKQKLENLQ775 NSQLPESFRV785 PYDPGLKAGA795 LAIEKCTVMA 805 SKKKPLWLEF815 KCADPTALSN825 ETIGIIFKHG835 DDLRQDMLIL845 QILRIMESIW 855 ETESLDLCLL865 PYGCISTGDK875 IGMIEIVKDA885 TTIAKIQQST895 VGNTGAFKDE 905 VLNHWLKEKS915 PTEEKFQAAV925 ERFVYSCAGY935 CVATFVLGIG945 DRHNDNIMIT 955 ETGNLFHIDF965 GERVPFVLTP989 DFLFVMGTSG999 KKTSPHFQKF1009 QDICVKAYLA 1019 LRHHTNLLII1029 LFSMMLMTGM1039 PQLTSKEDIE1049 YIRDALTVGK1059 NEEDAKKYFL 1069 DQIEVCRDKG1079 WTVQFNWFLH1089 LVLG
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0SC or .0SC2 or .0SC3 or :30SC;style chemicals stick;color identity;select .A:802 or .A:804 or .A:810 or .A:812 or .A:831 or .A:833 or .A:838 or .A:841 or .A:867 or .A:869 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:886 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR802
4.793
MET804
3.361
PRO810
4.559
TRP812
3.247
ILE831
3.414
LYS833
3.649
LEU838
4.493
ASP841
2.792
TYR867
3.146
CYS869
4.759
ILE879
3.675
GLU880
3.304
|
|||||
| Ligand Name: N-[6-(Pyridin-3-Yl)-1,3-Benzothiazol-2-Yl]acetamide | Ligand Info | |||||
| Structure Description | Structure of PI3K gamma in complex with N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide | PDB:4PS7 | ||||
| Method | X-ray diffraction | Resolution | 2.69 Å | Mutation | No | [31] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMA 253 KQDFVLRVCG276 RDEYLVGETP286 IKNFQWVRHC296 LKNGEEIHVV306 LDTPPDPALD 316 EVRKEEWCDR359 KFRVKIRGID369 IPVLPRNTDL379 TVFVEANIQH389 GQQVLCQRRT 399 SPKPFTEEVL409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCRLLY462 YVNLLLIDHR 472 FLLRRGEYVL482 HMWQISGFNA499 DKLTSATNPD509 KENSMSISIL519 LDNHPIARAE 546 MPNQLRKQLE556 AIIATDPLNP566 LTAEDKELLW576 HFRYESLKHP586 KAYPKLFSSV 596 KWGQQEIVAK606 TYQLLARREV616 WDQSALDVGL626 TMQLLDCNFS636 DENVRAIAVQ 646 KLESLEDDDV656 LHYLLQLVQA666 VKFEPYHDSA676 LARFLLKRGL686 RNKRIGHFLF 696 WFLRSEIAQS706 RHYQQRFAVI716 LEAYLRGCGT726 AMLHDFTQQV736 QVIEMLQKVT 746 LDIKSLSAEK756 YDVSSQVISQ766 LKQKLENLQN776 SQLPESFRVP786 YDPGLKAGAL 796 AIEKCKVMAS806 KKKPLWLEFK816 CADPTALSNE826 TIGIIFKHGD836 DLRQDMLILQ 846 ILRIMESIWE856 TESLDLCLLP866 YGCISTGDKI876 GMIEIVKDAT886 TIAKIQQSTV 896 GNTGAFKDEV906 LNHWLKEKSP916 TEEKFQAAVE926 RFVYSCAGYC936 VATFVLGIGD 946 RHNDNIMITE956 TGNLFHIDFG966 HERVPFVLTP989 DFLFVMGTSG999 KKTSPHFQKF 1009 QDICVKAYLA1019 LRHHTNLLII1029 LFSMMLMTGM1039 PQLTSKEDIE1049 YIRDALTVGK 1059 NEEDAKKYFL1069 DQIEVCRDKG1079 WTVQFNWFLH1089 LVL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2WJ or .2WJ2 or .2WJ3 or :32WJ;style chemicals stick;color identity;select .A:812 or .A:831 or .A:833 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Amino-6-(5-Fluoro-6-Methoxypyridin-3-Yl)-4-Methyl-8-(Pyrrolidin-1-Yl)pyrido[2,3-D]pyrimidin-7(8h)-One | Ligand Info | |||||
| Structure Description | Design and Synthesis of a Novel Pyrrolidinyl Pyrido Pyrimidinone Derivative as a Potent Inhibitor of PI3Ka and mTOR | PDB:4FAD | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [32] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMA 253 KDFVLRVCGR277 DEYLVGETPI287 KNFQWVRHCL297 KNGEEIHVVL307 DTPPDPALDE 317 VRKEESLWDC357 DRKFRVKIRG367 IDIPVLLTVF382 VEANIQHGQQ392 VLCQRRTSPK 402 PFTEEVLWNV412 WLEFSIKIKD422 LPKGALLNLQ432 IYCVQLLYYV464 NLLLIDHRFL 474 LRRGEYVLHM484 WQISGFNADK501 LTSATNPDKE511 NSMSISILLD521 NIALPRAEMP 548 NQLRKQLEAI558 IATDPLNPLT568 AEDKELLWHF578 RYESLKHPKA588 YPKLFSSVKW 598 GQQEIVAKTY608 QLLARREVWD618 QSALDVGLTM628 QLLDCNFSDE638 NVRAIAVQKL 648 ESLEDDDVLH658 YLLQLVQAVK668 FEPYHDSALA678 RFLLKRGLRN688 KRIGHFLFWF 698 LRSEIAQSRH708 YQQRFAVILE718 AYLRGCGTAM728 LHDFTQQVQV738 IEMLQKVTLD 748 IKSLSSSQVI764 SQLKQKLENL774 QNSQLPESFR784 VPYDPGLKAG794 ALAIEKCKVM 804 ASKKKPLWLE814 FKCADPTALS824 NETIGIIFKH834 GDDLRQDMLI844 LQILRIMESI 854 WETESLDLCL864 LPYGCISTGD874 KIGMIEIVKD884 ATTIAKIQQS894 TVGNTGAFKD 904 EVLNHWLKEK914 SPTEEKFQAA924 VERFVYSCAG934 YCVATFVLGI944 GDRHNDNIMI 954 TETGNLFHID964 FGHILGNYVP984 FVLTPDFLFV994 MGTSGKKTSP1004 HFQKFQDICV 1014 KAYLALRHHT1024 NLLIILFSMM1034 LMTGMPQLTS1044 KEDIEYIRDA1054 LTVGKNEEDA 1064 KKYFLDQIEV1074 CRDKGWTVQF1084 NWFLHLVLG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0TB or .0TB2 or .0TB3 or :30TB;style chemicals stick;color identity;select .A:804 or .A:812 or .A:831 or .A:833 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:885 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964 or .A:966; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.783
TRP812
3.702
ILE831
3.555
LYS833
2.707
LEU838
4.031
ASP841
3.349
TYR867
3.602
ILE879
3.262
GLU880
2.955
ILE881
3.714
|
|||||
| Ligand Name: 2-Amino-8-Cyclopentyl-4-Methyl-6-(1h-Pyrazol-4-Yl)pyrido[2,3-D]pyrimidin-7(8h)-One | Ligand Info | |||||
| Structure Description | Design and Synthesis of a Novel Pyrrolidinyl Pyrido Pyrimidinone Derivative as a Potent Inhibitor of PI3Ka and mTOR | PDB:4FA6 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [32] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMA 253 KDFVLRVCGR277 DEYLVGETPI287 KNFQWVRHCL297 KNGEEIHVVL307 DTPPDPALDE 317 VRKEECDRKF361 RVKIRGIDIP371 VLPRNTDLTV381 FVEANIQHGQ391 QVLCQRRTSP 401 KPFTEEVLWN411 VWLEFSIKIK421 DLPKGALLNL431 QIYCVQLLYY463 VNLLLIDHRF 473 LLRRGEYVLH483 MWQISGFNAD500 KLTSATNPDK510 ENSMSISILL520 DNYCHPRAEM 547 PNQLRKQLEA557 IIATDPLNPL567 TAEDKELLWH577 FRYESLKHPK587 AYPKLFSSVK 597 WGQQEIVAKT607 YQLLARREVW617 DQSALDVGLT627 MQLLDCNFSD637 ENVRAIAVQK 647 LESLEDDDVL657 HYLLQLVQAV667 KFEPYHDSAL677 ARFLLKRGLR687 NKRIGHFLFW 697 FLRSEIAQSR707 HYQQRFAVIL717 EAYLRGCGTA727 MLHDFTQQVQ737 VIEMLQKVTL 747 DIKSLSAEKY757 DVSSQVISQL767 KQKLENLQNS777 QLPESFRVPY787 DPGLKAGALA 797 IEKCKVMASK807 KKPLWLEFKC817 ADPTALSNET827 IGIIFKHGDD837 LRQDMLILQI 847 LRIMESIWET857 ESLDLCLLPY867 GCISTGDKIG877 MIEIVKDATT887 IAKIQQSTVG 897 NTGAFKDEVL907 NHWLKEKSPT917 EEKFQAAVER927 FVYSCAGYCV937 ATFVLGIGDR 947 HNDNIMITET957 GNLFHIDFGH967 ERVPFVLTPD990 FLFVMGTSGK1000 KTSPHFQKFQ 1010 DICVKAYLAL1020 RHHTNLLIIL1030 FSMMLMTGMP1040 QLTSKEDIEY1050 IRDALTVGKN 1060 EEDAKKYFLD1070 QIEVCRDKGW1080 TVQFNWFLHL1090 VL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0TA or .0TA2 or .0TA3 or :30TA;style chemicals stick;color identity;select .A:804 or .A:810 or .A:812 or .A:831 or .A:833 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:885 or .A:887 or .A:890 or .A:950 or .A:953 or .A:961 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.043
PRO810
4.562
TRP812
2.865
ILE831
3.153
LYS833
2.956
LEU838
4.766
ASP841
4.487
TYR867
2.477
ILE879
3.030
GLU880
2.594
ILE881
3.522
|
|||||
| Ligand Name: 8-Cyclopentyl-6-[3-(Hydroxymethyl)phenyl]-4-Methyl-2-(Methylamino)pyrido[2,3-D]pyrimidin-7(8h)-One | Ligand Info | |||||
| Structure Description | Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04691502 through Structure Based Drug Design | PDB:3ML8 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [4] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTDFV 271 LRVCGRDEYL281 VGETPIKNFQ291 WVRHCLKNGE301 EIHVVLDTPP311 DPALDEVRKE 321 ETVSLWDCDR359 KFRVKIRGID369 IPVLLTVFVE384 ANIQHGQQVL394 CQRRTSPKPF 404 TEEVLWNVWL414 EFSIKIKDLP424 KGALLNLQIY434 CLLYYVNLLL468 IDHRFLLRRG 478 EYVLHMWQIS488 GSFNADKLTS504 ATNPDKENSM514 SISILLDNYC524 HPIALPKRAE 546 MPNQLRKQLE556 AIIATDPLNP566 LTAEDKELLW576 HFRYESLKHP586 KAYPKLFSSV 596 KWGQQEIVAK606 TYQLLARREV616 WDQSALDVGL626 TMQLLDCNFS636 DENVRAIAVQ 646 KLESLEDDDV656 LHYLLQLVQA666 VKFEPYHDSA676 LARFLLKRGL686 RNKRIGHFLF 696 WFLRSEIAQS706 RHYQQRFAVI716 LEAYLRGCGT726 AMLHDFTQQV736 QVIEMLQKVT 746 LDIKSLSSSQ762 VISQLKQKLE772 NLQNSQLPES782 FRVPYDPGLK792 AGALAIEKCK 802 VMASKKKPLW812 LEFKCADPTA822 LSNETIGIIF832 KHGDDLRQDM842 LILQILRIME 852 SIWETESLDL862 CLLPYGCIST872 GDKIGMIEIV882 KDATTIAKIQ892 QSTVGNTGAF 902 KDEVLNHWLK912 EKSPTEEKFQ922 AAVERFVYSC932 AGYCVATFVL942 GIGDRHNDNI 952 MITETGNLFH962 IDFGHILGNY972 ERVPFVLTPD990 FLFVMGTSGK1000 KTSPHFQKFQ 1010 DICVKAYLAL1020 RHHTNLLIIL1030 FSMMLMTGMP1040 QLTSKEDIEY1050 IRDALTVGKN 1060 EEDAKKYFLD1070 QIEVCRDKGW1080 TVQFNWFLHL1090 VLG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ML8 or .ML82 or .ML83 or :3ML8;style chemicals stick;color identity;select .A:804 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:845 or .A:867 or .A:869 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:885 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.837
TRP812
3.780
ILE831
3.826
LYS833
4.235
ASP836
3.376
LEU838
4.379
ASP841
2.472
LEU845
4.399
TYR867
2.543
CYS869
4.530
ILE879
3.712
GLU880
2.999
|
|||||
| Ligand Name: N~6~-(3,4-Dimethoxyphenyl)-2-(Morpholin-4-Yl)-4,5'-Bipyrimidine-2',6-Diamine | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3K gamma with N6-(3,4-dimethoxyphenyl)-2-morpholino-[4,5'-bipyrimidine]-2',6-diamine | PDB:3TJP | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [33] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMQ 268 DFVLRVCGRD278 EYLVGETPIK288 NFQWVRHCLK298 NGEEIHVVLD308 TPPDPALDEV 318 RKECDRKFRV363 KIRGIDIPVL373 TDLTVFVEAN386 IQHGQQVLCQ396 RRTSPKPFTE 406 EVLWNVWLEF416 SIKIKDLPKG426 ALLNLQIYCV458 RLLYYVNLLL468 IDHRFLLRRG 478 EYVLHMWQIS488 GKSFNADKLT503 SATNPDKENS513 MSISILLDNY523 CHPAEMPNQL 551 RKQLEAIIAT561 DPLNPLTAED571 KELLWHFRYE581 SLKHPKAYPK591 LFSSVKWGQQ 601 EIVAKTYQLL611 ARREVWDQSA621 LDVGLTMQLL631 DCNFSDENVR641 AIAVQKLESL 651 EDDDVLHYLL661 QLVQAVKFEP671 YHDSALARFL681 LKRGLRNKRI691 GHFLFWFLRS 701 EIAQSRHYQQ711 RFAVILEAYL721 RGCGTAMLHD731 FTQQVQVIEM741 LQKVTLDIKS 751 LSAEKYDVSS761 QVISQLKQKL771 ENLQNSQLPE781 SFRVPYDPGL791 KAGALAIEKC 801 KVMASKKKPL811 WLEFKCADPT821 ANETIGIIFK833 HGDDLRQDML843 ILQILRIMES 853 IWETESLDLC863 LLPYGCISTG873 DKIGMIEIVK883 DATTIAKIQQ893 STVGNTGAFK 903 DEVLNHWLKE913 KSPTEEKFQA923 AVERFVYSCA933 GYCVATFVLG943 IGDRHNDNIM 953 ITETGNLFHI963 DFGHILGNER982 VPFVLTPDFL992 FVMGTSGKTS1003 PHFQKFQDIC 1013 VKAYLALRHH1023 TNLLIILFSM1033 MLMTGMPQLT1043 SKEDIEYIRD1053 ALTVGKNEED 1063 AKKYFLDQIE1073 VCRDKGWTVQ1083 FNWFLHLVLG1093
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .13K or .13K2 or .13K3 or :313K;style chemicals stick;color identity;select .A:804 or .A:805 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:886 or .A:887 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.294
ALA805
4.580
TRP812
4.560
ILE831
3.629
LYS833
3.868
ASP836
3.626
LEU838
3.667
ASP841
3.350
TYR867
4.131
ILE879
3.257
GLU880
3.200
|
|||||
| Ligand Name: 9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one | Ligand Info | |||||
| Structure Description | Crystal structure of PI3Kgamma with a dihydropurinone inhibitor (compound 18) | PDB:7Z61 | ||||
| Method | X-ray diffraction | Resolution | 2.74 Å | Mutation | No | [34] |
| PDB Sequence |
MSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 EQDFVLRVCG276 RDEYLVGETP286 IKNFQWVRHC296 LKNGEEIHVV306 LDTPPDPALD 316 EVRKECDRKF361 RVKIRGIDIP371 VLPRNTDLTV381 FVEANIQHGQ391 QVLCQRRTSP 401 KPFTEEVLWN411 VWLEFSIKIK421 DLPKGALLNL431 QIYCLLYYVN465 LLLIDHRFLL 475 RRGEYVLHMW485 QISGFNADKL502 TSATNPDKEN512 SMSISILLDN522 EMPNQLRKQL 555 EAIIATDPLN565 PLTAEDKELL575 WHFRYESLKH585 PKAYPKLFSS595 VKWGQQEIVA 605 KTYQLLARRE615 VWDQSALDVG625 LTMQLLDCNF635 SDENVRAIAV645 QKLESLEDDD 655 VLHYLLQLVQ665 AVKFEPYHDS675 ALARFLLKRG685 LRNKRIGHFL695 FWFLRSEIAQ 705 SRHYQQRFAV715 ILEAYLRGCG725 TAMLHDFTQQ735 VQVIEMLQKV745 TLDIKSLSAE 755 KYDVSSQVIS765 QLKQKLENLQ775 NSQLPESFRV785 PYDPGLKAGA795 LAIEKCKVMA 805 SKKKPLWLEF815 KCADPTALSN825 ETIGIIFKHG835 DDLRQDMLIL845 QILRIMESIW 855 ETESLDLCLL865 PYGCISTGDK875 IGMIEIVKDA885 TTIAKIQQST895 VGNTGAFKDE 905 VLNHWLKEKS915 PTEEKFQAAV925 ERFVYSCAGY935 CVATFVLGIG945 DRHNDNIMIT 955 ETGNLFHIDF965 GHIERVPFVL987 TPDFLFVMGT997 SGKKTSPHFQ1007 KFQDICVKAY 1017 LALRHHTNLL1027 IILFSMMLMT1037 GMPQLTSKED1047 IEYIRDALTV1057 GKNEEDAKKY 1067 FLDQIEVCRD1077 KGWTVQFNWF1087 LHLV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IGJ or .IGJ2 or .IGJ3 or :3IGJ;style chemicals stick;color identity;select .A:804 or .A:812 or .A:831 or .A:833 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:886 or .A:887 or .A:890 or .A:950 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-amino-4-methyl-8-(1-methylethyl)-6-(1H-pyrazol-4-yl)pteridin-7(8H)-one | Ligand Info | |||||
| Structure Description | 4-Methylpteridineones as Orally Active and Selective PI3K/mTOR Dual Inhibitors | PDB:3OAW | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [35] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMD 269 FVLRVCGRDE279 YLVGETPIKN289 FQWVRHCLKN299 GEEIHVVLDT309 PPDPALDEVR 319 KESLWDCDRK360 FRVKIRGIDI370 PVLLTVFVEA385 NIQHGQQVLC395 QRRTSPKPFT 405 EEVLWNVWLE415 FSIKIKDLPK425 GALLNLQIYC435 VQLLYYVNLL467 LIDHRFLLRR 477 GEYVLHMWQI487 SGFNADKLTS504 ATNPDKENSM514 SISILLDNYC524 HPIALPRAEM 547 PNQLRKQLEA557 IIATDPLNPL567 TAEDKELLWH577 FRYESLKHPK587 AYPKLFSSVK 597 WGQQEIVAKT607 YQLLARREVW617 DQSALDVGLT627 MQLLDCNFSD637 ENVRAIAVQK 647 LESLEDDDVL657 HYLLQLVQAV667 KFEPYHDSAL677 ARFLLKRGLR687 NKRIGHFLFW 697 FLRSEIAQSR707 HYQQRFAVIL717 EAYLRGCGTA727 MLHDFTQQVQ737 VIEMLQKVTL 747 DIKSLSSSQV763 ISQLKQKLEN773 LQNSQLPESF783 RVPYDPGLKA793 GALAIEKCKV 803 MASKKKPLWL813 EFKCADPTAL823 SNETIGIIFK833 HGDDLRQDML843 ILQILRIMES 853 IWETESLDLC863 LLPYGCISTG873 DKIGMIEIVK883 DATTIAKIQQ893 STVGNTGAFK 903 DEVLNHWLKE913 KSPTEEKFQA923 AVERFVYSCA933 GYCVATFVLG943 IGDRHNDNIM 953 ITETGNLFHI963 DFGHILGNYR982 VPFVLTPDFL992 FVMGTSGKKT1002 SPHFQKFQDI 1012 CVKAYLALRH1022 HTNLLIILFS1032 MMLMTGMPQL1042 TSKEDIEYIR1052 DALTVGKNEE 1062 DAKKYFLDQI1072 EVCRDKGWTV1082 QFNWFLHLVL1092 G
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OAW or .OAW2 or .OAW3 or :3OAW;style chemicals stick;color identity;select .A:804 or .A:812 or .A:831 or .A:833 or .A:836 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:885 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.588
TRP812
3.979
ILE831
3.674
LYS833
4.101
ASP836
3.529
ASP841
3.367
TYR867
3.193
ILE879
3.478
GLU880
3.220
ILE881
3.743
|
|||||
| Ligand Name: N-[5-(5-Methoxypyridin-3-Yl)-4,5,6,7-Tetrahydro[1,3]thiazolo[5,4-C]pyridin-2-Yl]acetamide | Ligand Info | |||||
| Structure Description | Structure of PI3K gamma in complex with an inhibitor | PDB:4XX5 | ||||
| Method | X-ray diffraction | Resolution | 2.76 Å | Mutation | No | [36] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMA 253 KQDFVLRVCG276 RDEYLVGETP286 IKNFQWVRHC296 LKNGEEIHVV306 LDTPPDPALD 316 EVRKEEWCDR359 KFRVKIRGID369 IPVLPRNTDL379 TVFVEANIQH389 GQQVLCQRRT 399 SPKPFTEEVL409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCRLLY462 YVNLLLIDHR 472 FLLRRGEYVL482 HMWQISGFNA499 DKLTSATNPD509 KENSMSISIL519 LDNHPIARAE 546 MPNQLRKQLE556 AIIATDPLNP566 LTAEDKELLW576 HFRYESLKHP586 KAYPKLFSSV 596 KWGQQEIVAK606 TYQLLARREV616 WDQSALDVGL626 TMQLLDCNFS636 DENVRAIAVQ 646 KLESLEDDDV656 LHYLLQLVQA666 VKFEPYHDSA676 LARFLLKRGL686 RNKRIGHFLF 696 WFLRSEIAQS706 RHYQQRFAVI716 LEAYLRGCGT726 AMLHDFTQQV736 QVIEMLQKVT 746 LDIKSLSAEK756 YDVSSQVISQ766 LKQKLENLQN776 SQLPESFRVP786 YDPGLKAGAL 796 AIEKCKVMAS806 KKKPLWLEFK816 CADPTALSNE826 TIGIIFKHGD836 DLRQDMLILQ 846 ILRIMESIWE856 TESLDLCLLP866 YGCISTGDKI876 GMIEIVKDAT886 TIAKIQQSTV 896 GNTGAFKDEV906 LNHWLKEKSP916 TEEKFQAAVE926 RFVYSCAGYC936 VATFVLGIGD 946 RHNDNIMITE956 TGNLFHIDFG966 HERVPFVLTP989 DFLFVMGTSG999 KKTSPHFQKF 1009 QDICVKAYLA1019 LRHHTNLLII1029 LFSMMLMTGM1039 PQLTSKEDIE1049 YIRDALTVGK 1059 NEEDAKKYFL1069 DQIEVCRDKG1079 WTVQFNWFLH1089 LVL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .43R or .43R2 or .43R3 or :343R;style chemicals stick;color identity;select .A:804 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[1-(Propan-2-Yl)-1h-1,2,4-Triazol-5-Yl]-4,5-Dihydrothieno[3,2-D][1]benzoxepine-8-Carboxamide | Ligand Info | |||||
| Structure Description | Compound 21 (1-alkyl-substituted 1,2,4-triazoles) | PDB:4HLE | ||||
| Method | X-ray diffraction | Resolution | 2.78 Å | Mutation | No | [37] |
| PDB Sequence |
SQAFQRQLTA
156 LIGYDVTDVS166 NVHDDELEFT176 RRGLVTPRMA186 EVASRDPKLY196 AMHPWVTSKP 206 LPEYLWKKIA216 NNCIFIVIHR226 STTSQTIKVS236 PDDTPGAILQ246 SFFTDFVLRV 274 CGRDEYLVGE284 TPIKNFQWVR294 HCLKNGEEIH304 VVLDTPPDPA314 LDEVRKSLWD 356 CDRKFRVKIR366 GIDIPVLPRN376 TDLTVFVEAN386 IQHGQQVLCQ396 RRTSPKPFTE 406 EVLWNVWLEF416 SIKIKDLPKG426 ALLNLQIYCQ459 LLYYVNLLLI469 DHRFLLRRGE 479 YVLHMWQISF497 NADKLTSATN507 PDKENSMSIS517 ILLDALPKEM547 PNQLRKQLEA 557 IIATDPLNPL567 TAEDKELLWH577 FRYESLKHPK587 AYPKLFSSVK597 WGQQEIVAKT 607 YQLLARREVW617 DQSALDVGLT627 MQLLDCNFSD637 ENVRAIAVQK647 LESLEDDDVL 657 HYLLQLVQAV667 KFEPYHDSAL677 ARFLLKRGLR687 NKRIGHFLFW697 FLRSEIAQSR 707 HYQQRFAVIL717 EAYLRGCGTA727 MLHDFTQQVQ737 VIEMLQKVTL747 DIKSLYDVSS 761 QVISQLKQKL771 ENLQNSQLPE781 SFRVPYDPGL791 KAGALAIEKC801 KVMASKKKPL 811 WLEFKCADPT821 ALSNETIGII831 FKHGDDLRQD841 MLILQILRIM851 ESIWETESLD 861 LCLLPYGCIS871 TGDKIGMIEI881 VKDATTIAKI891 QQSTVGNTGA901 FKDEVLNHWL 911 KEKSPTEEKF921 QAAVERFVYS931 CAGYCVATFV941 LGIGDRHNDN951 IMITETGNLF 961 HIDFGHIRVP984 FVLTPDFLFV994 MGTSGKKTSP1004 HFQKFQDICV1014 KAYLALRHHT 1024 NLLIILFSMM1034 LMTGMPQLTS1044 KEDIEYIRDA1054 LTVGKNEEDA1064 KKYFLDQIEV 1074 CRDKGWTVQF1084 NWFLHLVL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .17V or .17V2 or .17V3 or :317V;style chemicals stick;color identity;select .A:804 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
4.157
SER806
4.340
PRO810
3.775
TRP812
3.300
ILE831
3.750
LYS833
3.549
LEU838
4.451
ASP841
3.851
TYR867
3.934
ILE879
3.567
GLU880
3.072
|
|||||
| Ligand Name: 3-(Benzotriazol-1-Yl)-5-[1-Methyl-5-[(1~{s})-1-Morpholin-4-Ylethyl]-1,2,4-Triazol-3-Yl]pyrazin-2-Amine | Ligand Info | |||||
| Structure Description | PI3Kg IN COMPLEX WITH 5d | PDB:5T23 | ||||
| Method | X-ray diffraction | Resolution | 2.78 Å | Mutation | No | [38] |
| PDB Sequence |
ESQAFQRQLT
155 ALIGYDVTDV165 SNVHDDELEF175 TRRGLVTPRM185 AEVASRDPKL195 YAMHPWVTSK 205 PLPEYLWKKI215 ANNCIFIVIH225 RTTSQTIKVS236 PDDTPGAILQ246 DFVLRVCGRD 278 EYLVGETPIK288 NFQWVRHCLK298 NGEEIHVVLD308 TPPDPALDEV318 RKVSLWDCDR 359 KFRVKIRGID369 IPVTVFVEAN386 IQHGQQVLCQ396 RRTSPKPFTE406 EVLWNVWLEF 416 SIKIKDLPKG426 ALLNLQIYCQ459 LLYYVNLLLI469 DHRFLLRRGE479 YVLHMWQISF 497 NADKLTSATN507 PDKENSMSIS517 ILLDNYCHPI527 ALPKRAEMPN549 QLRKQLEAII 559 ATDPLNPLTA569 EDKELLWHFR579 YESLKHPKAY589 PKLFSSVKWG599 QQEIVAKTYQ 609 LLARREVWDQ619 SALDVGLTMQ629 LLDCNFSDEN639 VRAIAVQKLE649 SLEDDDVLHY 659 LLQLVQAVKF669 EPYHDSALAR679 FLLKRGLRNK689 RIGHFLFWFL699 RSEIAQSRHY 709 QQRFAVILEA719 YLRGCGTAML729 HDFTQQVQVI739 EMLQKVTLDI749 KSLSASSQVI 764 SQLKQKLENL774 QNSQLPESFR784 VPYDPGLKAG794 ALAIEKCKVM804 ASKKKPLWLE 814 FKCADPTALS824 NETIGIIFKH834 GDDLRQDMLI844 LQILRIMESI854 WETESLDLCL 864 LPYGCISTGD874 KIGMIEIVKD884 ATTIAKIQQK903 DEVLNHWLKE913 KSPTEEKFQA 923 AVERFVYSCA933 GYCVATFVLG943 IGDRHNDNIM953 ITETGNLFHI963 DFGHERVPFV 986 LTPDFLFVMG996 TSGTSPHFQK1008 FQDICVKAYL1018 ALRHHTNLLI1028 ILFSMMLMTG 1038 MKEDIEYIRD1053 ALTVGKNEED1063 AKKYFLDQIE1073 VCRDKGWTVQ1083 FNWF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .74F or .74F2 or .74F3 or :374F;style chemicals stick;color identity;select .A:802 or .A:804 or .A:812 or .A:831 or .A:833 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:886 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(4-{4-Morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1h-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea | Ligand Info | |||||
| Structure Description | Crystal Structure of a Pyrazolopyrimidine Inhibitor Bound to PI3 Kinase Gamma | PDB:3IBE | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [39] |
| PDB Sequence |
MSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 EQDFVLRVCG276 RDEYLVGETP286 IKNFQWVRHC296 LKNGEEIHVV306 LDTPPDPALD 316 EVRKEEWLWD356 CDRKFRVKIR366 GIDIPVLDLT380 VFVEANIQHG390 QQVLCQRRTS 400 PKPFTEEVLW410 NVWLEFSIKI420 KDLPKGALLN430 LQIYCGVRLL461 YYVNLLLIDH 471 RFLLRRGEYV481 LHMWQISSFN498 ADKLTSATNP508 DKENSMSISI518 LLDNHPIALP 530 KHQPTDRVRA545 EMPNQLRKQL555 EAIIATDPLN565 PLTAEDKELL575 WHFRYESLKH 585 PKAYPKLFSS595 VKWGQQEIVA605 KTYQLLARRE615 VWDQSALDVG625 LTMQLLDCNF 635 SDENVRAIAV645 QKLESLEDDD655 VLHYLLQLVQ665 AVKFEPYHDS675 ALARFLLKRG 685 LRNKRIGHFL695 FWFLRSEIAQ705 SRHYQQRFAV715 ILEAYLRGCG725 TAMLHDFTQQ 735 VQVIEMLQKV745 TLDIKSLSAE755 KYDVSSQVIS765 QLKQKLENLQ775 NSQLPESFRV 785 PYDPGLKAGA795 LAIEKCKVMA805 SKKKPLWLEF815 KCADPTALSN825 ETIGIIFKHG 835 DDLRQDMLIL845 QILRIMESIW855 ETESLDLCLL865 PYGCISTGDK875 IGMIEIVKDA 885 TTIAKIQQST899 GAFKDEVLNH909 WLKEKSPTEE919 KFQAAVERFV929 YSCAGYCVAT 939 FVLGIGDRHN949 DNIMITETGN959 LFHIDFGHKE981 RVPFVLTPDF991 LFVMGTSGKK 1001 TSPHFQKFQD1011 ICVKAYLALR1021 HHTNLLIILF1031 SMMLMTGMPL1042 TSKEDIEYIR 1052 DALTVGKNEE1062 DAKKYFLDQI1072 EVCRDKGWTV1082 QFNWFLHLVL1092 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L64 or .L642 or .L643 or :3L64;style chemicals stick;color identity;select .A:804 or .A:805 or .A:806 or .A:812 or .A:831 or .A:833 or .A:836 or .A:837 or .A:838 or .A:840 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:889 or .A:890 or .A:893 or .A:950 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965 or .A:966; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.173
ALA805
3.137
SER806
3.461
TRP812
4.144
ILE831
3.380
LYS833
2.894
ASP836
3.438
ASP837
2.571
LEU838
3.568
GLN840
3.163
ASP841
2.848
TYR867
4.001
ILE879
3.255
GLU880
3.331
|
|||||
| Ligand Name: 2-(1-{[2-(2h-Indazol-4-Yl)-4-(Morpholin-4-Yl)pyrido[3,2-D]pyrimidin-6-Yl]methyl}piperidin-4-Yl)propan-2-Ol | Ligand Info | |||||
| Structure Description | Potent and Selective Inhibitors of PI3K-delta: Obtaining Isoform Selectivity from the Affinity Pocket and Tryptophan Shelf | PDB:4EZK | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [30] |
| PDB Sequence |
MSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 AEQDFVLRVC275 GRDEYLVGET285 PIKNFQWVRH295 CLKNGEEIHV305 VLDTPPDPAL 315 DEVRKEECDR359 KFRVKIRGID369 IPVLPRNTDL379 TVFVEANIQH389 GQQVLCQRRT 399 SPKPFTEEVL409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCLLYY463 VNLLLIDHRF 473 LLRRGEYVLH483 MWQISGFNAD500 KLTSATNPDK510 ENSMSISILL520 DNHPIARAEM 547 PNQLRKQLEA557 IIATDPLNPL567 TAEDKELLWH577 FRYESLKHPK587 AYPKLFSSVK 597 WGQQEIVAKT607 YQLLARREVW617 DQSALDVGLT627 MQLLDCNFSD637 ENVRAIAVQK 647 LESLEDDDVL657 HYLLQLVQAV667 KFEPYHDSAL677 ARFLLKRGLR687 NKRIGHFLFW 697 FLRSEIAQSR707 HYQQRFAVIL717 EAYLRGCGTA727 MLHDFTQQVQ737 VIEMLQKVTL 747 DIKSLSAEKY757 DVSSQVISQL767 KQKLENLQNS777 QLPESFRVPY787 DPGLKAGALA 797 IEKCTVMASK807 KKPLWLEFKC817 ADPTALSNET827 IGIIFKHGDD837 LRQDMLILQI 847 LRIMESIWET857 ESLDLCLLPY867 GCISTGDKIG877 MIEIVKDATT887 IAKIQQSTVG 897 NTGAFKDEVL907 NHWLKEKSPT917 EEKFQAAVER927 FVYSCAGYCV937 ATFVLGIGDR 947 HNDNIMITET957 GNLFHIDFGH967 IERVPFVLTP989 DFLFVMGTSG999 KKTSPHFQKF 1009 QDICVKAYLA1019 LRHHTNLLII1029 LFSMMLMTGM1039 PQLTSKEDIE1049 YIRDALTVGK 1059 NEEDAKKYFL1069 DQIEVCRDKG1079 WTVQFNWFLH1089 LV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0SD or .0SD2 or .0SD3 or :30SD;style chemicals stick;color identity;select .A:802 or .A:804 or .A:805 or .A:812 or .A:831 or .A:833 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR802
3.839
MET804
4.226
ALA805
3.902
TRP812
3.063
ILE831
3.613
LYS833
3.564
ASP841
3.723
TYR867
2.901
ILE879
3.801
GLU880
3.380
|
|||||
| Ligand Name: N-{6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]imidazo[1,2-a]pyridin-2-yl}acetamide | Ligand Info | |||||
| Structure Description | Fragment based discovery of a novel and selective PI3 Kinase inhibitor | PDB:3ZW3 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [25] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMA 253 KDFVLRVCGR277 DEYLVGETPI287 KNFQWVRHCL297 KNGEEIHVVL307 DTPPDPALDE 317 VRKEECDRKF361 RVKIRGIDIP371 VLLTVFVEAN386 IQHGQQVLCQ396 RRTSPKPFTE 406 EVLWNVWLEF416 SIKIKDLPKG426 ALLNLQIYCL460 LYYVNLLLID470 HRFLLRRGEY 480 VLHMWQISGF497 NADKLTSATN507 PDKENSMSIS517 ILLDNHPIAR544 AEMPNQLRKQ 554 LEAIIATDPL564 NPLTAEDKEL574 LWHFRYESLK584 HPKAYPKLFS594 SVKWGQQEIV 604 AKTYQLLARR614 EVWDQSALDV624 GLTMQLLDCN634 FSDENVRAIA644 VQKLESLEDD 654 DVLHYLLQLV664 QAVKFEPYHD674 SALARFLLKR684 GLRNKRIGHF694 LFWFLRSEIA 704 QSRHYQQRFA714 VILEAYLRGC724 GTAMLHDFTQ734 QVQVIEMLQK744 VTLDIKSLSS 760 SQVISQLKQK770 LENLQNSQLP780 ESFRVPYDPG790 LKAGALAIEK800 CKVMASKKKP 810 LWLEFKCADP820 TALSNETIGI830 IFKHGDDLRQ840 DMLILQILRI850 MESIWETESL 860 DLCLLPYGCI870 STGDKIGMIE880 IVKDATTIAK890 IQQSTVGNTG900 AFKDEVLNHW 910 LKEKSPTEEK920 FQAAVERFVY930 SCAGYCVATF940 VLGIGDRHND950 NIMITETGNL 960 FHIDFGHILG970 NYRVPFVLTP989 DFLFVMGTSG999 KKTSPHFQKF1009 QDICVKAYLA 1019 LRHHTNLLII1029 LFSMMLMTGM1039 PQLTSKEDIE1049 YIRDALTVGK1059 NEEDAKKYFL 1069 DQIEVCRDKG1079 WTVQFNWFLH1089 L
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZW3 or .ZW32 or .ZW33 or :3ZW3;style chemicals stick;color identity;select .A:804 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Ruthenium Pyridocarbazole | Ligand Info | |||||
| Structure Description | Crystal structure of PI3K p110gamma catalytical domain in complex with organoruthenium inhibitor DW2 | PDB:3CSF | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [40] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMQ 268 DFVLRVCGRD278 EYLVGETPIK288 NFQWVRHCLK298 NGEEIHVVLD308 TPPDPALDEV 318 RKECDRKFRV363 KIRGIDIPVL373 PTDLTVFVEA385 NIQHGQQVLC395 QRRTSPKPFT 405 EEVLWNVWLE415 FSIKIKDLPK425 GALLNLQIYC435 GKQLLYYVNL466 LLIDHRFLLR 476 RGEYVLHMWQ486 ISFNADKLTS504 ATNPDKENSM514 SISILLDNHP526 IALPKVRAEM 547 PNQLRKQLEA557 IIATDPLNPL567 TAEDKELLWH577 FRYESLKHPK587 AYPKLFSSVK 597 WGQQEIVAKT607 YQLLARREVW617 DQSALDVGLT627 MQLLDCNFSD637 ENVRAIAVQK 647 LESLEDDDVL657 HYLLQLVQAV667 KFEPYHDSAL677 ARFLLKRGLR687 NKRIGHFLFW 697 FLRSEIAQSR707 HYQQRFAVIL717 EAYLRGCGTA727 MLHDFTQQVQ737 VIEMLQKVTL 747 DIKSLSAEKY757 DVSSQVISQL767 KQKLENLQNS777 QLPESFRVPY787 DPGLKAGALA 797 IEKCKVMASK807 KKPLWLEFKC817 ADPTALSNET827 IGIIFKHGDD837 LRQDMLILQI 847 LRIMESIWET857 ESLDLCLLPY867 GCISTGDKIG877 MIEIVKDATT887 IAKIQQSTVG 897 NTGFKDEVLN908 HWLKEKSPTE918 EKFQAAVERF928 VYSCAGYCVA938 TFVLGIGDRH 948 NDNIMITETG958 NLFHIDFGHL969 GERVPFVLTP989 DFLFVMGTSG999 KKTSPHFQKF 1009 QDICVKAYLA1019 LRHHTNLLII1029 LFSMMLMTGM1039 PQLTSKEDIE1049 YIRDALTVGK 1059 NEEDAKKYFL1069 DQIEVCRDKG1079 WTVQFNWFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DW2 or .DW22 or .DW23 or :3DW2;style chemicals stick;color identity;select .A:802 or .A:804 or .A:805 or .A:806 or .A:812 or .A:831 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:886 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[7-(1h-Benzimidazol-5-Yl)-2-(Morpholin-4-Yl)-6,7-Dihydro-5h-Pyrrolo[2,3-D]pyrimidin-4-Yl]phenol | Ligand Info | |||||
| Structure Description | Crystal structure of human PI3K-gamma in complex with CH5039699 | PDB:3APF | ||||
| Method | X-ray diffraction | Resolution | 2.82 Å | Mutation | No | [3] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMA 253 SEQDFVLRVC275 GRDEYLVGET285 PIKNFQWVRH295 CLKNGEEIHV305 VLDTPPDPAL 315 DEVRKECDRK360 FRVKIRGIDI370 PVLPRNTDLT380 VFVEANIQHG390 QQVLCQRRTS 400 PKPFTEEVLW410 NVWLEFSIKI420 KDLPKGALLN430 LQIYCGVQLL461 YYVNLLLIDH 471 RFLLRRGEYV481 LHMWQISGFN498 ADKLTSATNP508 DKENSMSISI518 LLDNMPNQLR 552 KQLEAIIATD562 PLNPLTAEDK572 ELLWHFRYES582 LKHPKAYPKL592 FSSVKWGQQE 602 IVAKTYQLLA612 RREVWDQSAL622 DVGLTMQLLD632 CNFSDENVRA642 IAVQKLESLE 652 DDDVLHYLLQ662 LVQAVKFEPY672 HDSALARFLL682 KRGLRNKRIG692 HFLFWFLRSE 702 IAQSRHYQQR712 FAVILEAYLR722 GCGTAMLHDF732 TQQVQVIEML742 QKVTLDIKSL 752 SADVSSQVIS765 QLKQKLENLQ775 NSQLPESFRV785 PYDPGLKAGA795 LAIEKCKVMA 805 SKKKPLWLEF815 KCADPTALSN825 ETIGIIFKHG835 DDLRQDMLIL845 QILRIMESIW 855 ETESLDLCLL865 PYGCISTGDK875 IGMIEIVKDA885 TTIAKIQQST895 VGNTGAFKDE 905 VLNHWLKEKS915 PTEEKFQAAV925 ERFVYSCAGY935 CVATFVLGIG945 DRHNDNIMIT 955 ETGNLFHIDF965 GHILGNNKER982 VPFVLTPDFL992 FVMGTSGKKT1002 SPHFQKFQDI 1012 CVKAYLALRH1022 HTNLLIILFS1032 MMLMTGMPQL1042 TSKEDIEYIR1052 DALTVGKNEE 1062 DAKKYFLDQI1072 EVCRDKGWTV1082 QFNWFLHLVL1092
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BMW or .BMW2 or .BMW3 or :3BMW;style chemicals stick;color identity;select .A:804 or .A:806 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:845 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:886 or .A:887 or .A:890 or .A:950 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.611
SER806
3.385
TRP812
4.644
ILE831
3.382
LYS833
4.275
ASP836
4.446
LEU838
4.117
ASP841
2.516
LEU845
4.776
TYR867
2.544
ILE879
3.786
GLU880
3.039
|
|||||
| Ligand Name: 3-Methyl-1-(oxan-4-yl)-8-pyridin-3-yl-imidazo[4,5-c]quinolin-2-one | Ligand Info | |||||
| Structure Description | PI3Kg IN COMPLEX WITH Compound 7 | PDB:6FH5 | ||||
| Method | X-ray diffraction | Resolution | 2.84 Å | Mutation | No | [41] |
| PDB Sequence |
ESQAFQRQLT
155 ALIGYDVTDV165 SNVHDDELEF175 TRRGLVTPRM185 AEVASRDPKL195 YAMHPWVTSK 205 PLPEYLWKKI215 ANNCIFIVIH225 RTTSQTIKVS236 PDDTPGAILQ246 DFVLRVCGRD 278 EYLVGETPIK288 NFQWVRHCLK298 NGEEIHVVLD308 TPPDPALDEV318 RKVSLWDCDR 359 KFRVKIRGID369 IPVTVFVEAN386 IQHGQQVLCQ396 RRTSPKPFTE406 EVLWNVWLEF 416 SIKIKDLPKG426 ALLNLQIYCQ459 LLYYVNLLLI469 DHRFLLRRGE479 YVLHMWQISF 497 NADKLTSATN507 PDKENSMSIS517 ILLDNYCHPI527 ALPKRAEMPN549 QLRKQLEAII 559 ATDPLNPLTA569 EDKELLWHFR579 YESLKHPKAY589 PKLFSSVKWG599 QQEIVAKTYQ 609 LLARREVWDQ619 SALDVGLTMQ629 LLDCNFSDEN639 VRAIAVQKLE649 SLEDDDVLHY 659 LLQLVQAVKF669 EPYHDSALAR679 FLLKRGLRNK689 RIGHFLFWFL699 RSEIAQSRHY 709 QQRFAVILEA719 YLRGCGTAML729 HDFTQQVQVI739 EMLQKVTLDI749 KSLSASSQVI 764 SQLKQKLENL774 QNLPESFRVP786 YDPGLKAGAL796 AIEKCKVMAS806 KKKPLWLEFK 816 CADPTALSNE826 TIGIIFKHGD836 DLRQDMLILQ846 ILRIMESIWE856 TESLDLCLLP 866 YGCISTGDKI876 GMIEIVKDAT886 TIAKIQQKDE905 VLNHWLKEKS915 PTEEKFQAAV 925 ERFVYSCAGY935 CVATFVLGIG945 DRHNDNIMIT955 ETGNLFHIDF965 GHERVPFVLT 988 PDFLFVMGTS998 GTSPHFQKFQ1010 DICVKAYLAL1020 RHHTNLLIIL1030 FSMMLMTGMK 1045 EDIEYIRDAL1055 TVGKNEEDAK1065 KYFLDQIEVC1075 RDKGWTVQFN1085 WF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DD8 or .DD82 or .DD83 or :3DD8;style chemicals stick;color identity;select .A:804 or .A:812 or .A:831 or .A:833 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:950 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one | Ligand Info | |||||
| Structure Description | Achieving multi-isoform PI3K inhibition in a series of substituted 3,4-Dihydro-2H-benzo[1,4]oxazines | PDB:3DPD | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [42] |
| PDB Sequence |
MSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 DFVLRVCGRD278 EYLVGETPIK288 NFQWVRHCLK298 NGEEIHVVLD308 TPPDPALDEV 318 RKEVSLWDCD358 RKFRVKIRGI368 DIPVLLTVFV383 EANIQHGQQV393 LCQRRTSPKP 403 FTEEVLWNVW413 LEFSIKIKDL423 PKGALLNLQI433 YCGRLLYYVN465 LLLIDHRFLL 475 RRGEYVLHMW485 QISFNADKLT503 SATNPDKENS513 MSISILLDNY523 CHPIALPKHE 546 MPNQLRKQLE556 AIIATDPLNP566 LTAEDKELLW576 HFRYESLKHP586 KAYPKLFSSV 596 KWGQQEIVAK606 TYQLLARREV616 WDQSALDVGL626 TMQLLDCNFS636 DENVRAIAVQ 646 KLESLEDDDV656 LHYLLQLVQA666 VKFEPYHDSA676 LARFLLKRGL686 RNKRIGHFLF 696 WFLRSEIAQS706 RHYQQRFAVI716 LEAYLRGCGT726 AMLHDFTQQV736 QVIEMLQKVT 746 LDIKSLSAEK756 YDVSSQVISQ766 LKQKLENLQN776 SQLPESFRVP786 YDPGLKAGAL 796 AIEKCKVMAS806 KKKPLWLEFK816 CADPTALSNE826 TIGIIFKHGD836 DLRQDMLILQ 846 ILRIMESIWE856 TESLDLCLLP866 YGCISTGDKI876 GMIEIVKDAT886 TIAKIQQSTV 896 GNTGAFKDEV906 LNHWLKEKSP916 TEEKFQAAVE926 RFVYSCAGYC936 VATFVLGIGD 946 RHNDNIMITE956 TGNLFHIDFG966 NKERVPFVLT988 PDFLFVMGTS998 GKKTSPHFQK 1008 FQDICVKAYL1018 ALRHHTNLLI1028 ILFSMMLMTG1038 MPQLTSKEDI1048 EYIRDALTVG 1058 KNEEDAKKYF1068 LDQIEVCRDK1078 GWTVQFNWFL1088 HLVLGI
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .41A or .41A2 or .41A3 or :341A;style chemicals stick;color identity;select .A:804 or .A:806 or .A:810 or .A:831 or .A:833 or .A:836 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: (2Z)-4,6-dihydroxy-2-[(8-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)methylidene]-1-benzofuran-3(2H)-one | Ligand Info | |||||
| Structure Description | PI3 Kinase gamma with a benzofuranone inhibitor | PDB:3MJW | ||||
| Method | X-ray diffraction | Resolution | 2.87 Å | Mutation | No | [43] |
| PDB Sequence |
MSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 QDFVLRVCGR277 DEYLVGETPI287 KNFQWVRHCL297 KNGEEIHVVL307 DTPPDPALDE 317 VRKECDRKFR362 VKIRGIDIPV372 TVFVEANIQH389 GQQVLCQRRT399 SPKPFTEEVL 409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCKVRL460 LYYVNLLLID470 HRFLLRRGEY 480 VLHMWQISFN498 ADKLTSATNP508 DKENSMSISI518 LLDNRAEMPN549 QLRKQLEAII 559 ATDPLNPLTA569 EDKELLWHFR579 YESLKHPKAY589 PKLFSSVKWG599 QQEIVAKTYQ 609 LLARREVWDQ619 SALDVGLTMQ629 LLDCNFSDEN639 VRAIAVQKLE649 SLEDDDVLHY 659 LLQLVQAVKF669 EPYHDSALAR679 FLLKRGLRNK689 RIGHFLFWFL699 RSEIAQSRHY 709 QQRFAVILEA719 YLRGCGTAML729 HDFTQQVQVI739 EMLQKVTLDI749 KSLSAEKYDV 759 SSQVISQLKQ769 KLENLQNSQL779 PESFRVPYDP789 GLKAGALAIE799 KCKVMASKKK 809 PLWLEFKCAD819 PTALSNETIG829 IIFKHGDDLR839 QDMLILQILR849 IMESIWETES 859 LDLCLLPYGC869 ISTGDKIGMI879 EIVKDATTIA889 KIQQFKDEVL907 NHWLKEKSPT 917 EEKFQAAVER927 FVYSCAGYCV937 ATFVLGIGDR947 HNDNIMITET957 GNLFHIDFGH 967 IRVPFVLTPD990 FLFVMGTSGK1000 KTSPHFQKFQ1010 DICVKAYLAL1020 RHHTNLLIIL 1030 FSMMLMTGMP1040 QLTSKEDIEY1050 IRDALTVGKN1060 EEDAKKYFLD1070 QIEVCRDKGW 1080 TVQFNWFLH
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WYF or .WYF2 or .WYF3 or :3WYF;style chemicals stick;color identity;select .A:802 or .A:804 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:845 or .A:867 or .A:869 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
4.631
MET804
4.007
TRP812
3.635
ILE831
3.626
LYS833
2.982
ASP836
3.332
LEU838
4.598
ASP841
2.881
LEU845
4.956
TYR867
2.663
CYS869
4.522
|
|||||
| Ligand Name: Methyl 2-(Acetylamino)-1,3-Benzothiazole-6-Carboxylate | Ligand Info | |||||
| Structure Description | Structure of PI3K gamma with Imidazopyridine inhibitors | PDB:4KZ0 | ||||
| Method | X-ray diffraction | Resolution | 2.87 Å | Mutation | Yes | [44] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMQ 268 DFVLRVCGRD278 EYLVGETPIK288 NFQWVRHCLK298 NGEEIHVVLD308 TPPDPALDEV 318 RKEEVSLWDC357 DRKFRVKIRG367 IDIPVLTVFV383 EANIQHGQQV393 LCQRRTSPKP 403 FTEEVLWNVW413 LEFSIKIKDL423 PKGALLNLQI433 YCVRLLYYVN465 LLLIDHRFLL 475 RRGEYVLHMW485 QIFNADKLTS504 ATNPDKENSM514 SISILLDNEM547 PNQLRKQLEA 557 IIATDPLNPL567 TAEDKELLWH577 FRYESLKHPK587 AYPKLFSSVK597 WGQQEIVAKT 607 YQLLARREVW617 DQSALDVGLT627 MQLLDCNFSD637 ENVRAIAVQK647 LESLEDDDVL 657 HYLLQLVQAV667 KFEPYHDSAL677 ARFLLKRGLR687 NKRIGHFLFW697 FLRSEIAQSR 707 HYQQRFAVIL717 EAYLRGCGTA727 MLHDFTQQVQ737 VIEMLQKVTL747 DIKSLSAEKY 757 DVSSQVISQL767 KQKLENLQNS777 QLPESFRVPY787 DPGLKAGALA797 IEKCKVMASK 807 KKPLWLEFKC817 ADPTALSNET827 IGIIFKHGDD837 LRQDMLILQI847 LRIMESIWET 857 ESLDLCLLPY867 GCISTGDKIG877 MIEIVKDATT887 IAKIQQSTVG897 NTGAFKDEVL 907 NHWLKEKSPT917 EEKFQAAVER927 FVYSCAGYCV937 ATFVLGIGDR947 HNDNIMITET 957 GNLFHIDFGH967 ILGNRVPFVL987 TPDFLFVMGT997 SKTSPHFQKF1009 QDICVKAYLA 1019 LRHHTNLLII1029 LFSMMLMTGM1039 PQLTSKEDIE1049 YIRDALTVGK1059 NEEDAKKYFL 1069 DQIEVCRDKG1079 WTVQFNWFLH1089 LVL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1UJ or .1UJ2 or .1UJ3 or :31UJ;style chemicals stick;color identity;select .A:804 or .A:812 or .A:831 or .A:833 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[6-(5-Methoxypyridin-3-Yl)-1,3-Benzothiazol-2-Yl]-3-[2-(1-Propyl-1h-Imidazol-4-Yl)ethyl]urea | Ligand Info | |||||
| Structure Description | Structure of PI3K gamma in complex with 1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[2-(1-propyl-1H-imidazol-4-yl)ethyl]urea | PDB:4PS3 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [31] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMA 253 KQDFVLRVCG276 RDEYLVGETP286 IKNFQWVRHC296 LKNGEEIHVV306 LDTPPDPALD 316 EVRKEEWCDR359 KFRVKIRGID369 IPVLPRNTDL379 TVFVEANIQH389 GQQVLCQRRT 399 SPKPFTEEVL409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCRLLY462 YVNLLLIDHR 472 FLLRRGEYVL482 HMWQISGFNA499 DKLTSATNPD509 KENSMSISIL519 LDNHPIARAE 546 MPNQLRKQLE556 AIIATDPLNP566 LTAEDKELLW576 HFRYESLKHP586 KAYPKLFSSV 596 KWGQQEIVAK606 TYQLLARREV616 WDQSALDVGL626 TMQLLDCNFS636 DENVRAIAVQ 646 KLESLEDDDV656 LHYLLQLVQA666 VKFEPYHDSA676 LARFLLKRGL686 RNKRIGHFLF 696 WFLRSEIAQS706 RHYQQRFAVI716 LEAYLRGCGT726 AMLHDFTQQV736 QVIEMLQKVT 746 LDIKSLSAEK756 YDVSSQVISQ766 LKQKLENLQN776 SQLPESFRVP786 YDPGLKAGAL 796 AIEKCKVMAS806 KKKPLWLEFK816 CADPTALSNE826 TIGIIFKHGD836 DLRQDMLILQ 846 ILRIMESIWE856 TESLDLCLLP866 YGCISTGDKI876 GMIEIVKDAT886 TIAKIQQSTV 896 GNTGAFKDEV906 LNHWLKEKSP916 TEEKFQAAVE926 RFVYSCAGYC936 VATFVLGIGD 946 RHNDNIMITE956 TGNLFHIDFG966 HERVPFVLTP989 DFLFVMGTSG999 KKTSPHFQKF 1009 QDICVKAYLA1019 LRHHTNLLII1029 LFSMMLMTGM1039 PQLTSKEDIE1049 YIRDALTVGK 1059 NEEDAKKYFL1069 DQIEVCRDKG1079 WTVQFNWFLH1089 LVL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2WH or .2WH2 or .2WH3 or :32WH;style chemicals stick;color identity;select .A:804 or .A:810 or .A:812 or .A:814 or .A:827 or .A:829 or .A:831 or .A:833 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
4.550
PRO810
3.856
TRP812
3.096
GLU814
2.605
THR827
3.565
GLY829
3.947
ILE831
3.782
LYS833
3.370
ASP841
4.519
TYR867
3.275
ILE879
3.742
|
|||||
| Ligand Name: 2-Methyl-1-(4-{2-[1-(2,2,2-Trifluoroethyl)-1h-1,2,4-Triazol-5-Yl]-4,5-Dihydro[1]benzoxepino[5,4-D][1,3]thiazol-8-Yl}-1h-Pyrazol-1-Yl)propan-2-Ol | Ligand Info | |||||
| Structure Description | Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform | PDB:4J6I | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [45] |
| PDB Sequence |
MSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTEQ 268 DFVLRVCGRD278 EYLVGETPIK288 NFQWVRHCLK298 NGEEIHVVLD308 TPPDPALDEV 318 RKEECDRKFR362 VKIRGIDIPV372 LPRNTDLTVF382 VEANIQHGQQ392 VLCQRRTSPK 402 PFTEEVLWNV412 WLEFSIKIKD422 LPKGALLNLQ432 IYCLLYYVNL466 LLIDHRFLLR 476 RGEYVLHMWQ486 ISGFNADKLT503 SATNPDKENS513 MSISILLDNH525 PIAEMPNQLR 552 KQLEAIIATD562 PLNPLTAEDK572 ELLWHFRYES582 LKHPKAYPKL592 FSSVKWGQQE 602 IVAKTYQLLA612 RREVWDQSAL622 DVGLTMQLLD632 CNFSDENVRA642 IAVQKLESLE 652 DDDVLHYLLQ662 LVQAVKFEPY672 HDSALARFLL682 KRGLRNKRIG692 HFLFWFLRSE 702 IAQSRHYQQR712 FAVILEAYLR722 GCGTAMLHDF732 TQQVQVIEML742 QKVTLDIKSL 752 SAEKYDVSSQ762 VISQLKQKLE772 NLQNSQLPES782 FRVPYDPGLK792 AGALAIEKCK 802 VMASKKKPLW812 LEFKCADPTA822 LSNETIGIIF832 KHGDDLRQDM842 LILQILRIME 852 SIWETESLDL862 CLLPYGCIST872 GDKIGMIEIV882 KDATTIAKIQ892 QSTVGNTGAF 902 KDEVLNHWLK912 EKSPTEEKFQ922 AAVERFVYSC932 AGYCVATFVL942 GIGDRHNDNI 952 MITETGNLFH962 IDFGHIERVP984 FVLTPDFLFV994 MGTSGKKTSP1004 HFQKFQDICV 1014 KAYLALRHHT1024 NLLIILFSMM1034 LMTGMPQLTS1044 KEDIEYIRDA1054 LTVGKNEEDA 1064 KKYFLDQIEV1074 CRDKGWTVQF1084 NWF
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1JV or .1JV2 or .1JV3 or :31JV;style chemicals stick;color identity;select .A:804 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.895
SER806
4.828
PRO810
3.905
TRP812
3.295
ILE831
3.262
LYS833
3.079
ASP836
3.812
LEU838
4.873
ASP841
4.442
TYR867
3.337
ILE879
3.492
|
|||||
| Ligand Name: 5-(6-{[4-(Methylsulfonyl)piperazin-1-Yl]methyl}-4-Morpholin-4-Ylthieno[3,2-D]pyrimidin-2-Yl)pyridin-2-Amine | Ligand Info | |||||
| Structure Description | Discovery of (thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer | PDB:3L16 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [46] |
| PDB Sequence |
MSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 AEQDFVLRVC275 GRDEYLVGET285 PIKNFQWVRH295 CLKNGEEIHV305 VLDTPPDPAL 315 DEVRKEECDR359 KFRVKIRGID369 IPVLPRNTDL379 TVFVEANIQH389 GQQVLCQRRT 399 SPKPFTEEVL409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCLLYY463 VNLLLIDHRF 473 LLRRGEYVLH483 MWQISGFNAD500 KLTSATNPDK510 ENSMSISILL520 DNHPIARAEM 547 PNQLRKQLEA557 IIATDPLNPL567 TAEDKELLWH577 FRYESLKHPK587 AYPKLFSSVK 597 WGQQEIVAKT607 YQLLARREVW617 DQSALDVGLT627 MQLLDCNFSD637 ENVRAIAVQK 647 LESLEDDDVL657 HYLLQLVQAV667 KFEPYHDSAL677 ARFLLKRGLR687 NKRIGHFLFW 697 FLRSEIAQSR707 HYQQRFAVIL717 EAYLRGCGTA727 MLHDFTQQVQ737 VIEMLQKVTL 747 DIKSLSAEKY757 DVSSQVISQL767 KQKLENLQNS777 QLPESFRVPY787 DPGLKAGALA 797 IEKCKVMASK807 KKPLWLEFKC817 ADPTALSNET827 IGIIFKHGDD837 LRQDMLILQI 847 LRIMESIWET857 ESLDLCLLPY867 GCISTGDKIG877 MIEIVKDATT887 IAKIQQSTVG 897 NTGAFKDEVL907 NHWLKEKSPT917 EEKFQAAVER927 FVYSCAGYCV937 ATFVLGIGDR 947 HNDNIMITET957 GNLFHIDFGH967 ERVPFVLTPD990 FLFVMGTSGK1000 KTSPHFQKFQ 1010 DICVKAYLAL1020 RHHTNLLIIL1030 FSMMLMTGMP1040 QLTSKEDIEY1050 IRDALTVGKN 1060 EEDAKKYFLD1070 QIEVCRDKGW1080 TVQFNWFLHL1090 V
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JZX or .JZX2 or .JZX3 or :3JZX;style chemicals stick;color identity;select .A:802 or .A:803 or .A:804 or .A:805 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
2.875
VAL803
3.786
MET804
3.156
ALA805
3.308
TRP812
4.010
ILE831
3.780
LYS833
3.857
ASP836
3.574
LEU838
3.622
ASP841
3.216
TYR867
3.790
ILE879
3.409
|
|||||
| Ligand Name: 8-(Acetylamino)-N-(2-Chlorophenyl)-N-Methyl-4,5-Dihydrothieno[3,2-D][1]benzoxepine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Structure-based design of thienobenzoxepin inhibitors of PI3-Kinase | PDB:3R7R | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [26] |
| PDB Sequence |
MSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 AEQDFVLRVC275 GRDEYLVGET285 PIKNFQWVRH295 CLKNGEEIHV305 VLDTPPDPAL 315 DEVRKEECDR359 KFRVKIRGID369 IPVLPRNTDL379 TVFVEANIQH389 GQQVLCQRRT 399 SPKPFTEEVL409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCLLYY463 VNLLLIDHRF 473 LLRRGEYVLH483 MWQISGFNAD500 KLTSATNPDK510 ENSMSISILL520 DNHPIEMPNQ 550 LRKQLEAIIA560 TDPLNPLTAE570 DKELLWHFRY580 ESLKHPKAYP590 KLFSSVKWGQ 600 QEIVAKTYQL610 LARREVWDQS620 ALDVGLTMQL630 LDCNFSDENV640 RAIAVQKLES 650 LEDDDVLHYL660 LQLVQAVKFE670 PYHDSALARF680 LLKRGLRNKR690 IGHFLFWFLR 700 SEIAQSRHYQ710 QRFAVILEAY720 LRGCGTAMLH730 DFTQQVQVIE740 MLQKVTLDIK 750 SLSAEKYDVS760 SQVISQLKQK770 LENLQNSQLP780 ESFRVPYDPG790 LKAGALAIEK 800 CKVMASKKKP810 LWLEFKCADP820 TALSNETIGI830 IFKHGDDLRQ840 DMLILQILRI 850 MESIWETESL860 DLCLLPYGCI870 STGDKIGMIE880 IVKDATTIAK890 IQQSTVGNTG 900 AFKDEVLNHW910 LKEKSPTEEK920 FQAAVERFVY930 SCAGYCVATF940 VLGIGDRHND 950 NIMITETGNL960 FHIDFGHERV983 PFVLTPDFLF993 VMGTSGKKTS1003 PHFQKFQDIC 1013 VKAYLALRHH1023 TNLLIILFSM1033 MLMTGMPQLT1043 SKEDIEYIRD1053 ALTVGKNEED 1063 AKKYFLDQIE1073 VCRDKGWTVQ1083 FNWFLHLV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAZ or .FAZ2 or .FAZ3 or :3FAZ;style chemicals stick;color identity;select .A:804 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:886 or .A:953 or .A:961 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Amino-8-(Trans-4-Methoxycyclohexyl)-4-Methyl-6-(1h-Pyrazol-3-Yl)pyrido[2,3-D]pyrimidin-7(8h)-One | Ligand Info | |||||
| Structure Description | Quinazolines with intra-molecular hydrogen bonding scaffold (iMHBS) as PI3K/mTOR dual inhibitors. | PDB:3PRE | ||||
| Method | X-ray diffraction | Resolution | 2.91 Å | Mutation | No | [28] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMA 253 DFVLRVCGRD278 EYLVGETPIK288 NFQWVRHCLK298 NGEEIHVVLD308 TPPDPALDEV 318 RKEESLWDCD358 RKFRVKIRGI368 DIPVLLTVFV383 EANIQHGQQV393 LCQRRTSPKP 403 FTEEVLWNVW413 LEFSIKIKDL423 PKGALLNLQI433 YCVQLLYYVN465 LLLIDHRFLL 475 RRGEYVLHMW485 QISGFNADKL502 TSATNPDKEN512 SMSISILLDN522 IALPRAEMPN 549 QLRKQLEAII559 ATDPLNPLTA569 EDKELLWHFR579 YESLKHPKAY589 PKLFSSVKWG 599 QQEIVAKTYQ609 LLARREVWDQ619 SALDVGLTMQ629 LLDCNFSDEN639 VRAIAVQKLE 649 SLEDDDVLHY659 LLQLVQAVKF669 EPYHDSALAR679 FLLKRGLRNK689 RIGHFLFWFL 699 RSEIAQSRHY709 QQRFAVILEA719 YLRGCGTAML729 HDFTQQVQVI739 EMLQKVTLDI 749 KSLSSSQVIS765 QLKQKLENLQ775 NSQLPESFRV785 PYDPGLKAGA795 LAIEKCKVMA 805 SKKKPLWLEF815 KCADPTALSN825 ETIGIIFKHG835 DDLRQDMLIL845 QILRIMESIW 855 ETESLDLCLL865 PYGCISTGDK875 IGMIEIVKDA885 TTIAKIQQST895 VGNTGAFKDE 905 VLNHWLKEKS915 PTEEKFQAAV925 ERFVYSCAGY935 CVATFVLGIG945 DRHNDNIMIT 955 ETGNLFHIDF965 GHILGNYRVP984 FVLTPDFLFV994 MGTSGKKTSP1004 HFQKFQDICV 1014 KAYLALRHHT1024 NLLIILFSMM1034 LMTGMPQLTS1044 KEDIEYIRDA1054 LTVGKNEEDA 1064 KKYFLDQIEV1074 CRDKGWTVQF1084 NWFLHLVLG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3RE or .3RE2 or .3RE3 or :33RE;style chemicals stick;color identity;select .A:804 or .A:805 or .A:812 or .A:831 or .A:833 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:885 or .A:887 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.734
ALA805
4.358
TRP812
4.128
ILE831
3.417
LYS833
3.158
LEU838
4.636
ASP841
3.474
TYR867
3.246
ILE879
3.711
GLU880
3.049
|
|||||
| Ligand Name: 2-(1-{[2-(2-Aminopyrimidin-5-Yl)-4-(Morpholin-4-Yl)pyrido[3,2-D]pyrimidin-6-Yl]methyl}piperidin-4-Yl)propan-2-Ol | Ligand Info | |||||
| Structure Description | Potent and Selective Inhibitors of PI3K-delta: Obtaining Isoform Selectivity from the Affinity Pocket and Tryptophan Shelf | PDB:4EZL | ||||
| Method | X-ray diffraction | Resolution | 2.94 Å | Mutation | Yes | [30] |
| PDB Sequence |
MSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKE 267 QDFVLRVCGR277 DEYLVGETPI287 KNFQWVRHCL297 KNGEEIHVVL307 DTPPDPALDE 317 VRKCDRKFRV363 KIRGIDIPVL373 PRNTDLTVFV383 EANIQHGQQV393 LCQRRTSPKP 403 FTEEVLWNVW413 LEFSIKIKDL423 PKGALLNLQI433 YCLLYYVNLL467 LIDHRFLLRR 477 GEYVLHMWQI487 SGFNADKLTS504 ATNPDKENSM514 SISILLDNHP526 IRAEMPNQLR 552 KQLEAIIATD562 PLNPLTAEDK572 ELLWHFRYES582 LKHPKAYPKL592 FSSVKWGQQE 602 IVAKTYQLLA612 RREVWDQSAL622 DVGLTMQLLD632 CNFSDENVRA642 IAVQKLESLE 652 DDDVLHYLLQ662 LVQAVKFEPY672 HDSALARFLL682 KRGLRNKRIG692 HFLFWFLRSE 702 IAQSRHYQQR712 FAVILEAYLR722 GCGTAMLHDF732 TQQVQVIEML742 QKVTLDIKSL 752 SADVSSQVIS765 QLKQKLENLQ775 NSQLPESFRV785 PYDPGLKAGA795 LAIEKCTVMA 805 SKKKPLWLEF815 KCADPTALSN825 ETIGIIFKHG835 DDLRQDMLIL845 QILRIMESIW 855 ETESLDLCLL865 PYGCISTGDK875 IGMIEIVKDA885 TTIAKIQQST895 VGNTGAFKDE 905 VLNHWLKEKS915 PTEEKFQAAV925 ERFVYSCAGY935 CVATFVLGIG945 DRHNDNIMIT 955 ETGNLFHIDF965 GERVPFVLTP989 DFLFVMGTSG999 KKTSPHFQKF1009 QDICVKAYLA 1019 LRHHTNLLII1029 LFSMMLMTGM1039 PQLTSKEDIE1049 YIRDALTVGK1059 NEEDAKKYFL 1069 DQIEVCRDKG1079 WTVQFNWFLH1089 LVLG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0SE or .0SE2 or .0SE3 or :30SE;style chemicals stick;color identity;select .A:802 or .A:803 or .A:804 or .A:805 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:886 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR802
4.900
VAL803
4.767
MET804
3.758
ALA805
4.317
TRP812
3.818
ILE831
3.474
LYS833
3.428
ASP836
4.050
LEU838
3.754
ASP841
3.021
TYR867
4.086
ILE879
3.591
|
|||||
| Ligand Name: N-[6-(5,6-Dimethoxypyridin-3-Yl)-1,3-Benzothiazol-2-Yl]acetamide | Ligand Info | |||||
| Structure Description | Structure of PI3K gamma in complex with N-[6-(5,6-dimethoxypyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide | PDB:4PS8 | ||||
| Method | X-ray diffraction | Resolution | 2.99 Å | Mutation | No | [31] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMA 253 KQDFVLRVCG276 RDEYLVGETP286 IKNFQWVRHC296 LKNGEEIHVV306 LDTPPDPALD 316 EVRKEEWCDR359 KFRVKIRGID369 IPVLPRNTDL379 TVFVEANIQH389 GQQVLCQRRT 399 SPKPFTEEVL409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCRLLY462 YVNLLLIDHR 472 FLLRRGEYVL482 HMWQISGFNA499 DKLTSATNPD509 KENSMSISIL519 LDNHPIARAE 546 MPNQLRKQLE556 AIIATDPLNP566 LTAEDKELLW576 HFRYESLKHP586 KAYPKLFSSV 596 KWGQQEIVAK606 TYQLLARREV616 WDQSALDVGL626 TMQLLDCNFS636 DENVRAIAVQ 646 KLESLEDDDV656 LHYLLQLVQA666 VKFEPYHDSA676 LARFLLKRGL686 RNKRIGHFLF 696 WFLRSEIAQS706 RHYQQRFAVI716 LEAYLRGCGT726 AMLHDFTQQV736 QVIEMLQKVT 746 LDIKSLSAEK756 YDVSSQVISQ766 LKQKLENLQN776 SQLPESFRVP786 YDPGLKAGAL 796 AIEKCKVMAS806 KKKPLWLEFK816 CADPTALSNE826 TIGIIFKHGD836 DLRQDMLILQ 846 ILRIMESIWE856 TESLDLCLLP866 YGCISTGDKI876 GMIEIVKDAT886 TIAKIQQSTV 896 GNTGAFKDEV906 LNHWLKEKSP916 TEEKFQAAVE926 RFVYSCAGYC936 VATFVLGIGD 946 RHNDNIMITE956 TGNLFHIDFG966 HERVPFVLTP989 DFLFVMGTSG999 KKTSPHFQKF 1009 QDICVKAYLA1019 LRHHTNLLII1029 LFSMMLMTGM1039 PQLTSKEDIE1049 YIRDALTVGK 1059 NEEDAKKYFL1069 DQIEVCRDKG1079 WTVQFNWFLH1089 LVL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2WK or .2WK2 or .2WK3 or :32WK;style chemicals stick;color identity;select .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER806
4.834
PRO810
4.578
TRP812
3.078
ILE831
3.799
LYS833
3.277
ASP836
3.971
LEU838
3.427
ASP841
3.293
TYR867
3.281
ILE879
3.742
|
|||||
| Ligand Name: 4-Methyl-5-(6-{[4-(Methylsulfonyl)piperazin-1-Yl]methyl}-4-Morpholin-4-Ylthieno[3,2-D]pyrimidin-2-Yl)pyrimidin-2-Amine | Ligand Info | |||||
| Structure Description | Discovery of (thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer | PDB:3L17 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [46] |
| PDB Sequence |
MSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 AEQDFVLRVC275 GRDEYLVGET285 PIKNFQWVRH295 CLKNGEEIHV305 VLDTPPDPAL 315 DEVRKEECDR359 KFRVKIRGID369 IPVLPRNTDL379 TVFVEANIQH389 GQQVLCQRRT 399 SPKPFTEEVL409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCLLYY463 VNLLLIDHRF 473 LLRRGEYVLH483 MWQISGFNAD500 KLTSATNPDK510 ENSMSISILL520 DNHPIARAEM 547 PNQLRKQLEA557 IIATDPLNPL567 TAEDKELLWH577 FRYESLKHPK587 AYPKLFSSVK 597 WGQQEIVAKT607 YQLLARREVW617 DQSALDVGLT627 MQLLDCNFSD637 ENVRAIAVQK 647 LESLEDDDVL657 HYLLQLVQAV667 KFEPYHDSAL677 ARFLLKRGLR687 NKRIGHFLFW 697 FLRSEIAQSR707 HYQQRFAVIL717 EAYLRGCGTA727 MLHDFTQQVQ737 VIEMLQKVTL 747 DIKSLSAEKY757 DVSSQVISQL767 KQKLENLQNS777 QLPESFRVPY787 DPGLKAGALA 797 IEKCKVMASK807 KKPLWLEFKC817 ADPTALSNET827 IGIIFKHGDD837 LRQDMLILQI 847 LRIMESIWET857 ESLDLCLLPY867 GCISTGDKIG877 MIEIVKDATT887 IAKIQQSTVG 897 NTGAFKDEVL907 NHWLKEKSPT917 EEKFQAAVER927 FVYSCAGYCV937 ATFVLGIGDR 947 HNDNIMITET957 GNLFHIDFGH967 ERVPFVLTPD990 FLFVMGTSGK1000 KTSPHFQKFQ 1010 DICVKAYLAL1020 RHHTNLLIIL1030 FSMMLMTGMP1040 QLTSKEDIEY1050 IRDALTVGKN 1060 EEDAKKYFLD1070 QIEVCRDKGW1080 TVQFNWFLHL1090 V
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JZY or .JZY2 or .JZY3 or :3JZY;style chemicals stick;color identity;select .A:802 or .A:803 or .A:804 or .A:805 or .A:810 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965 or .A:966; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
2.654
VAL803
4.511
MET804
3.157
ALA805
2.944
PRO810
4.549
TRP812
4.192
ILE831
3.562
LYS833
3.219
ASP836
3.201
LEU838
3.495
ASP841
3.588
TYR867
4.066
ILE879
3.551
|
|||||
| Ligand Name: 2-[(4-Methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one | Ligand Info | |||||
| Structure Description | Crystal structure of PI3Kgamma with a dihydropurinone inhibitor (compound 4) | PDB:6T3B | ||||
| Method | X-ray diffraction | Resolution | 3.01 Å | Mutation | No | [6] |
| PDB Sequence |
ESQAFQRQLT
155 ALIGYDVTDV165 SNVHDDELEF175 TRRGLVTPRM185 AEVASRDPKL195 YAMHPWVTSK 205 PLPEYLWKKI215 ANNCIFIVIH225 RTTSQTIKVS236 PDDTPGAILQ246 DFVLRVCGRD 278 EYLVGETPIK288 NFQWVRHCLK298 NGEEIHVVLD308 TPPDPALDEV318 RKVSLWDCDR 359 KFRVKIRGID369 IPVTVFVEAN386 IQHGQQVLCQ396 RRTSPKPFTE406 EVLWNVWLEF 416 SIKIKDLPKG426 ALLNLQIYCQ459 LLYYVNLLLI469 DHRFLLRRGE479 YVLHMWQISF 497 NADKLTSATN507 PDKENSMSIS517 ILLDNYCHPI527 ALPKRAEMPN549 QLRKQLEAII 559 ATDPLNPLTA569 EDKELLWHFR579 YESLKHPKAY589 PKLFSSVKWG599 QQEIVAKTYQ 609 LLARREVWDQ619 SALDVGLTMQ629 LLDCNFSDEN639 VRAIAVQKLE649 SLEDDDVLHY 659 LLQLVQAVKF669 EPYHDSALAR679 FLLKRGLRNK689 RIGHFLFWFL699 RSEIAQSRHY 709 QQRFAVILEA719 YLRGCGTAML729 HDFTQQVQVI739 EMLQKVTLDI749 KSLSASSQVI 764 SQLKQKLENL774 QNSQLPESFR784 VPYDPGLKAG794 ALAIEKCKVM804 ASKKKPLWLE 814 FKCADPTALS824 NETIGIIFKH834 GDDLRQDMLI844 LQILRIMESI854 WETESLDLCL 864 LPYGCISTGD874 KIGMIEIVKD884 ATTIAKIQQK903 DEVLNHWLKE913 KSPTEEKFQA 923 AVERFVYSCA933 GYCVATFVLG943 IGDRHNDNIM953 ITETGNLFHI963 DFGHERVPFV 986 LTPDFLFVMG996 TSGTSPHFQK1008 FQDICVKAYL1018 ALRHHTNLLI1028 ILFSMMLMTG 1038 MKEDIEYIRD1053 ALTVGKNEED1063 AKKYFLDQIE1073 VCRDKGWTVQ1083 FNWF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M9T or .M9T2 or .M9T3 or :3M9T;style chemicals stick;color identity;select .A:804 or .A:806 or .A:812 or .A:831 or .A:833 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:886 or .A:887 or .A:950 or .A:951 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.631
SER806
4.849
TRP812
3.622
ILE831
3.667
LYS833
4.729
ASP841
3.583
TYR867
3.536
ILE879
3.600
GLU880
2.916
ILE881
3.487
|
|||||
| Ligand Name: Nvs-PI3-4 | Ligand Info | |||||
| Structure Description | NVS-PI3-4 bound to the PI3Kg catalytic subunit p110 gamma | PDB:7JX0 | ||||
| Method | X-ray diffraction | Resolution | 3.15 Å | Mutation | No | [5] |
| PDB Sequence |
EESQAFQRQL
154 TALIGYDVTD164 VSNVHDDELE174 FTRRGLVTPR184 MAEVASRDPK194 LYAMHPWVTS 204 KPLPEYLWKK214 IANNCIFIVI224 HSQTIKVSPD238 DTPGAILQSF248 FTQDFVLRVC 275 GRDEYLVGET285 PIKNFQWVRH295 CLKNGEEIHV305 VLDTPPDPAL315 DEVRKECDRK 360 FRVKIRGIDI370 PVLLTVFVEA385 NIQHGQQVLC395 QRRTSPKPFT405 EEVLWNVWLE 415 FSIKIKDLPK425 GALLNLQIYC435 VQLLYYVNLL467 LIDHRFLLRR477 GEYVLHMWQI 487 SGFNADKLTS504 ATNPDKENSM514 SISILLDNAE546 MPNQLRKQLE556 AIIATDPLNP 566 LTAEDKELLW576 HFRYESLKHP586 KAYPKLFSSV596 KWGQQEIVAK606 TYQLLARREV 616 WDQSALDVGL626 TMQLLDCNFS636 DENVRAIAVQ646 KLESLEDDDV656 LHYLLQLVQA 666 VKFEPYHDSA676 LARFLLKRGL686 RNKRIGHFLF696 WFLRSEIAQS706 RHYQQRFAVI 716 LEAYLRGCGT726 AMLHDFTQQV736 QVIEMLQKVT746 LDIKSLSDVS760 SQVISQLKQK 770 LENLQNPESF783 RVPYDPGLKA793 GALAIEKCKV803 MASKKKPLWL813 EFKCADPTAL 823 SNETIGIIFK833 HGDDLRQDML843 ILQILRIMES853 IWETESLDLC863 LLPYGCISTG 873 DKIGMIEIVK883 DATTIAKIQQ893 STVFKDEVLN908 HWLKEKSPTE918 EKFQAAVERF 928 VYSCAGYCVA938 TFVLGIGDRH948 NDNIMITETG958 NLFHIDFGHI968 RVPFVLTPDF 991 LFVMGTTSPH1005 FQKFQDICVK1015 AYLALRHHTN1025 LLIILFSMML1035 MTGMPTSKED 1047 IEYIRDALTV1057 GKNEEDAKKY1067 FLDQIEVCRD1077 KGWTVQFNWF1087 L |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VLV or .VLV2 or .VLV3 or :3VLV;style chemicals stick;color identity;select .A:804 or .A:806 or .A:812 or .A:814 or .A:826 or .A:827 or .A:828 or .A:829 or .A:831 or .A:833 or .A:836 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:951 or .A:953 or .A:961 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
4.226
SER806
4.646
TRP812
2.849
GLU814
2.731
GLU826
3.756
THR827
2.426
ILE828
3.436
GLY829
2.624
ILE831
3.635
LYS833
3.321
ASP836
4.781
TYR867
2.801
|
|||||
| Ligand Name: 3-[2-Morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3K gamma with 3-(2-morpholino-6-(pyridin-3-ylamino)pyrimidin-4-yl)phenol | PDB:3P2B | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | Yes | [47] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 IFIVIHRSTT229 SQTIKVSPDD239 TPGAILQSFF249 TKMEQDFVLR 273 VCGRDEYLVG283 ETPIKNFQWV293 RHCLKNGEEI303 HVVLDTPPDP313 ALDEVRKCDR 359 KFRVKIRGID369 IPVLTVFVEA385 NIQHGQQVLC395 QRRTSPKPFT405 EEVLWNVWLE 415 FSIKIKDLPK425 GALLNLQIYC435 VRLLYYVNLL467 LIDHRFLLRR477 GEYVLHMWQI 487 SGNADKLTSA505 TNPDKENSMS515 ISILLDNMPN549 QLRKQLEAII559 ATDPLNPLTA 569 EDKELLWHFR579 YESLKHPKAY589 PKLFSSVKWG599 QQEIVAKTYQ609 LLARREVWDQ 619 SALDVGLTMQ629 LLDCNFSDEN639 VRAIAVQKLE649 SLEDDDVLHY659 LLQLVQAVKF 669 EPYHDSALAR679 FLLKRGLRNK689 RIGHFLFWFL699 RSEIAQSRHY709 QQRFAVILEA 719 YLRGCGTAML729 HDFTQQVQVI739 EMLQKVTLDI749 KSLSQVISQL767 KQKLENLQNS 777 QLPESFRVPY787 DPGLKAGALA797 IEKCKVMASK807 KKPLWLEFKC817 ADPTANETIG 829 IIFKHGDDLR839 QDMLILQILR849 IMESIWETES859 LDLCLLPYGC869 ISTGDKIGMI 879 EIVKDATTIA889 KIQQSTVTGA901 FKDEVLNHWL911 KEKSPTEEKF921 QAAVERFVYS 931 CAGYCVATFV941 LGIGDRHNDN951 IMITETGNLF961 HIDFGHILGN971 RVPFVLTPDF 991 LFVMGTSKTS1003 PHFQKFQDIC1013 VKAYLALRHH1023 TNLLIILFSM1033 MLMTGMQLTS 1044 KEDIEYIRDA1054 LTVGKNEEDA1064 KKYFLDQIEV1074 CRDKGWTVQF1084 NWFLHLVL |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P2B or .P2B2 or .P2B3 or :3P2B;style chemicals stick;color identity;select .A:804 or .A:812 or .A:831 or .A:833 or .A:838 or .A:841 or .A:867 or .A:869 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{6-[6-Amino-5-(Trifluoromethyl)pyridin-3-Yl]imidazo[1,2-A]pyridin-2-Yl}acetamide | Ligand Info | |||||
| Structure Description | Structure of PI3K gamma with Imidazopyridine inhibitors | PDB:4KZC | ||||
| Method | X-ray diffraction | Resolution | 3.25 Å | Mutation | Yes | [44] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 NCIFIVIHRS227 TTSQTIKVSP237 DDTPGAISFF249 TQDFVLRVCG 276 RDEYLVGETP286 IKNFQWVRHC296 LKNGEEIHVV306 LDTPPDPALD316 EVRKECDRKF 361 RVKIRGIDIP371 VLTVFVEANI387 QHGQQVLCQR397 RTSPKPFTEE407 VLWNVWLEFS 417 IKIKDLPKGA427 LLNLQIYCVR459 LLYYVNLLLI469 DHRFLLRRGE479 YVLHMWQISG 489 NADKLTSATN507 PDKENSMSIS517 ILLDNRAEMP548 NQLRKQLEAI558 IATDPLNPLT 568 AEDKELLWHF578 RYESLKHPKA588 YPKLFSSVKW598 GQQEIVAKTY608 QLLARREVWD 618 QSALDVGLTM628 QLLDCNFSDE638 NVRAIAVQKL648 ESLEDDDVLH658 YLLQLVQAVK 668 FEPYHDSALA678 RFLLKRGLRN688 KRIGHFLFWF698 LRSEIAQSRH708 YQQRFAVILE 718 AYLRGCGTAM728 LHDFTQQVQV738 IEMLQKVTLD748 IKSLSAEKYD758 VSSQVISQLK 768 QKLENLQNSQ778 LPESFRVPYD788 PGLKAGALAI798 EKCKVMASKK808 KPLWLEFKCA 818 DPTANETIGI830 IFKHGDDLRQ840 DMLILQILRI850 MESIWETESL860 DLCLLPYGCI 870 STGDKIGMIE880 IVKDATTIAK890 IQQSTVGNTG900 AFKDEVLNHW910 LKEKSPTEEK 920 FQAAVERFVY930 SCAGYCVATF940 VLGIGDRHND950 NIMITETGNL960 FHIDFGHILG 970 NERVPFVLTP989 DFLFVMGTSK1001 TSPHFQKFQD1011 ICVKAYLALR1021 HHTNLLIILF 1031 SMMLMTGMPQ1041 LTSKEDIEYI1051 RDALTVGKNE1061 EDAKKYFLDQ1071 IEVCRDKGWT 1081 VQFNWFLHLV1091 L
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1UK or .1UK2 or .1UK3 or :31UK;style chemicals stick;color identity;select .A:804 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.957
SER806
4.348
PRO810
3.757
TRP812
3.178
ILE831
3.282
LYS833
3.338
LEU838
4.902
ASP841
4.285
TYR867
3.299
ILE879
3.644
|
|||||
| Ligand Name: 2-[4-(Morpholin-4-Yl)-6-Oxo-1,6-Dihydropyrimidin-2-Yl]-N-Phenylacetamide | Ligand Info | |||||
| Structure Description | X-ray structure of PI3K-gamma bound to a 4-(morpholin-4-yl)- (6-oxo-1,6-dihydropyrimidin-2-yl)amide inhibitor | PDB:4G11 | ||||
| Method | X-ray diffraction | Resolution | 3.40 Å | Mutation | No | [48] |
| PDB Sequence |
MSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 AEQDFVLRVC275 GRDEYLVGET285 PIKNFQWVRH295 CLKNGEEIHV305 VLDTPPDPAL 315 DEVRKECDRK360 FRVKIRGIDI370 PVLPRNTDLT380 VFVEANIQHG390 QQVLCQRRTS 400 PKPFTEEVLW410 NVWLEFSIKI420 KDLPKGALLN430 LQIYCLLYYV464 NLLLIDHRFL 474 LRRGEYVLHM484 WQISGFNADK501 LTSATNPDKE511 NSMSISILLD521 NHPIARAEMP 548 NQLRKQLEAI558 IATDPLNPLT568 AEDKELLWHF578 RYESLKHPKA588 YPKLFSSVKW 598 GQQEIVAKTY608 QLLARREVWD618 QSALDVGLTM628 QLLDCNFSDE638 NVRAIAVQKL 648 ESLEDDDVLH658 YLLQLVQAVK668 FEPYHDSALA678 RFLLKRGLRN688 KRIGHFLFWF 698 LRSEIAQSRH708 YQQRFAVILE718 AYLRGCGTAM728 LHDFTQQVQV738 IEMLQKVTLD 748 IKSLSAEKYD758 VSSQVISQLK768 QKLENLQNSQ778 LPESFRVPYD788 PGLKAGALAI 798 EKCKVMASKK808 KPLWLEFKCA818 DPTALSNETI828 GIIFKHGDDL838 RQDMLILQIL 848 RIMESIWETE858 SLDLCLLPYG868 CISTGDKIGM878 IEIVKDATTI888 AKIQQSTVGN 898 TGFKDEVLNH909 WLKEKSPTEE919 KFQAAVERFV929 YSCAGYCVAT939 FVLGIGDRHN 949 DNIMITETGN959 LFHIDFGHER982 VPFVLTPDFL992 FVMGTSGKKT1002 SPHFQKFQDI 1012 CVKAYLALRH1022 HTNLLIILFS1032 MMLMTGMPQL1042 TSKEDIEYIR1052 DALTVGKNEE 1062 DAKKYFLDQI1072 EVCRDKGWTV1082 QFNWFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0W7 or .0W72 or .0W73 or :30W7;style chemicals stick;color identity;select .A:802 or .A:803 or .A:804 or .A:810 or .A:811 or .A:812 or .A:831 or .A:833 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
3.758
VAL803
4.401
MET804
2.815
PRO810
3.368
LEU811
4.888
TRP812
3.084
ILE831
3.815
LYS833
3.499
ASP841
4.595
TYR867
3.722
|
|||||
| Ligand Name: [1-{4-[6-Amino-4-(Trifluoromethyl)pyridin-3-Yl]-6-(Morpholin-4-Yl)-1,3,5-Triazin-2-Yl}-3-(Chloromethyl)azetidin-3-Yl]methanol | Ligand Info | |||||
| Structure Description | Structure of Phosphoinositide 3-kinase gamma (PI3K) bound to the potent inhibitor PIKin3 | PDB:5JHB | ||||
| Method | X-ray diffraction | Resolution | 2.48 Å | Mutation | No | [49] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMQ 268 DFVLRVCGRD278 EYLVGETPIK288 NFQWVRHCLK298 NGEEIHVVLD308 TPPDPALDEV 318 RCDRKFRVKI365 RGIDIPVLTV381 FVEANIQHGQ391 QVLCQRRTSP401 KPFTEEVLWN 411 VWLEFSIKIK421 DLPKGALLNL431 QIYCLYYVNL466 LLIDHRFLLR476 RGEYVLHMWQ 486 ISGFNADKLT503 SATNPDKENS513 MSISILLDNH525 PIAAEMPNQL551 RKQLEAIIAT 561 DPLNPLTAED571 KELLWHFRYE581 SLKHPKAYPK591 LFSSVKWGQQ601 EIVAKTYQLL 611 ARREVWDQSA621 LDVGLTMQLL631 DCNFSDENVR641 AIAVQKLESL651 EDDDVLHYLL 661 QLVQAVKFEP671 YHDSALARFL681 LKRGLRNKRI691 GHFLFWFLRS701 EIAQSRHYQQ 711 RFAVILEAYL721 RGCGTAMLHD731 FTQQVQVIEM741 LQKVTLDIKS751 LSASSQVISQ 766 LKQKLENLQL779 PESFRVPYDP789 GLKAGALAIE799 KCKVMASKKK809 PLWLEFKCAD 819 PTALSNETIG829 IIFKHGDDLR839 QDMLILQILR849 IMESIWETES859 LDLCLLPYGC 869 ISTGDKIGMI879 EIVKDATTIA889 KIQQSFKDEV906 LNHWLKEKSP916 TEEKFQAAVE 926 RFVYSCAGYC936 VATFVLGIGD946 RHNDNIMITE956 TGNLFHIDFG966 HIERVPFVLT 988 PDFLFVMGTS998 GKKTSPHFQK1008 FQDICVKAYL1018 ALRHHTNLLI1028 ILFSMMLMTG 1038 MPTSKEDIEY1050 IRDALTVGKN1060 EEDAKKYFLD1070 QIEVCRDKGW1080 TVQFNWFLHL 1090 V
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6K5 or .6K52 or .6K53 or :36K5;style chemicals stick;color identity;select .A:804 or .A:805 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:885 or .A:887 or .A:890 or .A:950 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965 or .A:966; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
2.710
ALA805
4.107
SER806
2.672
PRO810
3.959
TRP812
4.047
ILE831
3.626
LYS833
3.296
ASP836
2.505
LEU838
2.896
ASP841
2.382
TYR867
3.270
ILE879
3.386
GLU880
2.528
|
|||||
| Ligand Name: [1-{4-[6-Amino-4-(Trifluoromethyl)pyridin-3-Yl]-6-(Morpholin-4-Yl)pyrimidin-2-Yl}-3-(Chloromethyl)azetidin-3-Yl]methanol | Ligand Info | |||||
| Structure Description | Structure of Phosphoinositide 3-kinase gamma (PI3K) bound to the potent inhibitor PIKin2 | PDB:5JHA | ||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [49] |
| PDB Sequence |
EESQAFQRQL
154 TALIGYDVTD164 VSNVHDDELE174 FTRRGLVTPR184 MAEVASRDPK194 LYAMHPWVTS 204 KPLPEYLWKK214 IANNCIFIVI224 HSQTIKVSPD238 DTPGAILQSF248 FTQDFVLRVC 275 GRDEYLVGET285 PIKNFQWVRH295 CLKNGEEIHV305 VLDTPPDPAL315 DEVRKECDRK 360 FRVKIRGIDI370 PVLLTVFVEA385 NIQHGQQVLC395 QRRTSPKPFT405 EEVLWNVWLE 415 FSIKIKDLPK425 GALLNLQIYC435 LLYYVNLLLI469 DHRFLLRRGE479 YVLHMWQISG 489 FNADKLTSAT506 NPDKENSMSI516 SILLDNAEMP548 NQLRKQLEAI558 IATDPLNPLT 568 AEDKELLWHF578 RYESLKHPKA588 YPKLFSSVKW598 GQQEIVAKTY608 QLLARREVWD 618 QSALDVGLTM628 QLLDCNFSDE638 NVRAIAVQKL648 ESLEDDDVLH658 YLLQLVQAVK 668 FEPYHDSALA678 RFLLKRGLRN688 KRIGHFLFWF698 LRSEIAQSRH708 YQQRFAVILE 718 AYLRGCGTAM728 LHDFTQQVQV738 IEMLQKVTLD748 IKSLSAEKYD758 VSSQVISQLK 768 QKLENLQNPE781 SFRVPYDPGL791 KAGALAIEKC801 KVMASKKKPL811 WLEFKCADPT 821 ALSNETIGII831 FKHGDDLRQD841 MLILQILRIM851 ESIWETESLD861 LCLLPYGCIS 871 TGDKIGMIEI881 VKDATTIAKI891 QQSTVFKDEV906 LNHWLKEKSP916 TEEKFQAAVE 926 RFVYSCAGYC936 VATFVLGIGD946 RHNDNIMITE956 TGNLFHIDFG966 HIRVPFVLTP 989 DFLFVMGTTS1003 PHFQKFQDIC1013 VKAYLALRHH1023 TNLLIILFSM1033 MLMTGMPTSK 1045 EDIEYIRDAL1055 TVGKNEEDAK1065 KYFLDQIEVC1075 RDKGWTVQFN1085 WFL |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6K7 or .6K72 or .6K73 or :36K7;style chemicals stick;color identity;select .A:804 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:885 or .A:887 or .A:950 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965 or .A:966; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.230
SER806
3.773
PRO810
3.903
TRP812
3.842
ILE831
3.170
LYS833
3.044
ASP836
2.702
LEU838
2.809
ASP841
3.039
TYR867
3.092
ILE879
3.402
GLU880
2.904
|
|||||
| Ligand Name: N-{2-Chloro-5-[4-(Morpholin-4-Yl)quinolin-6-Yl]pyridin-3-Yl}-4-Fluorobenzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of PI3K-gamma in complex with a quinoline inhibitor | PDB:3S2A | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [50] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 IDFVLRVCGR 277 DEYLVGETPI287 KNFQWVRHCL297 KNGEEIHVVL307 DTPPDPALDE317 VRKETVSLWD 356 CDRKFRVKIR366 GIDIPVLDLT380 VFVEANIQHG390 QQVLCQRRTS400 PKPFTEEVLW 410 NVWLEFSIKI420 KDLPKGALLN430 LQIYCGKVQL460 LYYVNLLLID470 HRFLLRRGEY 480 VLHMWQISSF497 NADKLTSATN507 PDKENSMSIS517 ILLDNHPIAL529 PKHQEMPNQL 551 RKQLEAIIAT561 DPLNPLTAED571 KELLWHFRYE581 SLKHPKAYPK591 LFSSVKWGQQ 601 EIVAKTYQLL611 ARREVWDQSA621 LDVGLTMQLL631 DCNFSDENVR641 AIAVQKLESL 651 EDDDVLHYLL661 QLVQAVKFEP671 YHDSALARFL681 LKRGLRNKRI691 GHFLFWFLRS 701 EIAQSRHYQQ711 RFAVILEAYL721 RGCGTAMLHD731 FTQQVQVIEM741 LQKVTLDIKS 751 LSAEDVSSQV763 ISQLKQKLEN773 LQNSQLPESF783 RVPYDPGLKA793 GALAIEKCKV 803 MASKKKPLWL813 EFKCADPTAL823 SNETIGIIFK833 HGDDLRQDML843 ILQILRIMES 853 IWETESLDLC863 LLPYGCISTG873 DKIGMIEIVK883 DATTIAKIQQ893 STVGNTGAFK 903 DEVLNHWLKE913 KSPTEEKFQA923 AVERFVYSCA933 GYCVATFVLG943 IGDRHNDNIM 953 ITETGNLFHI963 DFGHIKERVP984 FVLTPDFLFV994 MGTSGKKTSP1004 HFQKFQDICV 1014 KAYLALRHHT1024 NLLIILFSMM1034 LMTGMPQLTS1044 KEDIEYIRDA1054 LTVGKNEEDA 1064 KKYFLDQIEV1074 CRDKGWTVQF1084 NWFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2NQ or .2NQ2 or .2NQ3 or :32NQ;style chemicals stick;color identity;select .A:804 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:890 or .A:950 or .A:951 or .A:953 or .A:961 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.714
SER806
3.743
PRO810
3.452
TRP812
3.700
ILE831
3.547
LYS833
3.236
LEU838
4.934
ASP841
4.154
TYR867
3.247
ILE879
3.517
GLU880
3.131
|
|||||
| Ligand Name: 3-(4-Amino-6-Methyl-1,3,5-Triazin-2-Yl)-N-(1h-Pyrazol-5-Yl)imidazo[1,2-A]pyridin-2-Amine | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3K-gamma in Complex with Imidazopyridine 2 | PDB:4FHJ | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [51] |
| PDB Sequence |
EESQAFQRQL
154 TALIGYDVTD164 VSNVHDDELE174 FTRRGLVTPR184 MAEVASRDPK194 LYAMHPWVTS 204 KPLPEYLWKK214 IANNCIFIVI224 HRSTTSQTIK234 VSPDDTPGAI244 LQSFFTKMDF 270 VLRVCGRDEY280 LVGETPIKNF290 QWVRHCLKNG300 EEIHVVLDTP310 PDPALDEVRK 320 ECDRKFRVKI365 RGIDIPVLDL379 TVFVEANIQH389 GQQVLCQRRT399 SPKPFTEEVL 409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCVQLL461 YYVNLLLIDH471 RFLLRRGEYV 481 LHMWQISSFN498 ADKLTSATNP508 DKENSMSISI518 LLDNEMPNQL551 RKQLEAIIAT 561 DPLNPLTAED571 KELLWHFRYE581 SLKHPKAYPK591 LFSSVKWGQQ601 EIVAKTYQLL 611 ARREVWDQSA621 LDVGLTMQLL631 DCNFSDENVR641 AIAVQKLESL651 EDDDVLHYLL 661 QLVQAVKFEP671 YHDSALARFL681 LKRGLRNKRI691 GHFLFWFLRS701 EIAQSRHYQQ 711 RFAVILEAYL721 RGCGTAMLHD731 FTQQVQVIEM741 LQKVTLDIKS751 LKYDVSSQVI 764 SQLKQKLENL774 QNSQLPESFR784 VPYDPGLKAG794 ALAIEKCKVM804 ASKKKPLWLE 814 FKCADPTALS824 NETIGIIFKH834 GDDLRQDMLI844 LQILRIMESI854 WETESLDLCL 864 LPYGCISTGD874 KIGMIEIVKD884 ATTIAKIQQS894 TVGNAFKDEV906 LNHWLKEKSP 916 TEEKFQAAVE926 RFVYSCAGYC936 VATFVLGIGD946 RHNDNIMITE956 TGNLFHIDFG 966 HIKERVPFVL987 TPDFLFVMGT997 SKTSPHFQKF1009 QDICVKAYLA1019 LRHHTNLLII 1029 LFSMMLMTGM1039 SKEDIEYIRD1053 ALTVGKNEED1063 AKKYFLDQIE1073 VCRDKGWTVQ 1083 FNWFLHLVL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0TZ or .0TZ2 or .0TZ3 or :30TZ;style chemicals stick;color identity;select .A:804 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.360
SER806
3.440
PRO810
4.617
TRP812
4.336
ILE831
3.649
LYS833
3.400
ASP836
3.116
LEU838
4.000
ASP841
3.427
TYR867
3.369
|
|||||
| Ligand Name: 4-(2-[(5-Fluoro-6-Methoxypyridin-3-Yl)amino]-5-{(1r)-1-[4-(Methylsulfonyl)piperazin-1-Yl]ethyl}pyridin-3-Yl)-6-Methyl-1,3,5-Triazin-2-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of human PI3K-gamma in complex with AMG511 | PDB:4FLH | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [52] |
| PDB Sequence |
EESQAFQRQL
154 TALIGYDVTD164 VSNVHDDELE174 FTRRGLVTPR184 MAEVASRDPK194 LYAMHPWVTS 204 KPLPEYLWKK214 IANNCIFIVI224 HRSTTSQTIK234 VSPDDTPGAI244 LQSFFTDFVL 272 RVCGRDEYLV282 GETPIKNFQW292 VRHCLKNGEE302 IHVVLDTPPD312 PALDEVRKEV 352 SLWDCDRKFR362 VKIRGIDIPV372 LDLTVFVEAN386 IQHGQQVLCQ396 RRTSPKPFTE 406 EVLWNVWLEF416 SIKIKDLPKG426 ALLNLQIYCG436 KVQLLYYVNL466 LLIDHRFLLR 476 RGEYVLHMWQ486 ISSFNADKLT503 SATNPDKENS513 MSISILLDPI527 ALPKHQEMPN 549 QLRKQLEAII559 ATDPLNPLTA569 EDKELLWHFR579 YESLKHPKAY589 PKLFSSVKWG 599 QQEIVAKTYQ609 LLARREVWDQ619 SALDVGLTMQ629 LLDCNFSDEN639 VRAIAVQKLE 649 SLEDDDVLHY659 LLQLVQAVKF669 EPYHDSALAR679 FLLKRGLRNK689 RIGHFLFWFL 699 RSEIAQSRHY709 QQRFAVILEA719 YLRGCGTAML729 HDFTQQVQVI739 EMLQKVTLDI 749 KSLSAEDVSS761 QVISQLKQKL771 ENLQNSQLPE781 SFRVPYDPGL791 KAGALAIEKC 801 KVMASKKKPL811 WLEFKCADPT821 ALSNETIGII831 FKHGDDLRQD841 MLILQILRIM 851 ESIWETESLD861 LCLLPYGCIS871 TGDKIGMIEI881 VKDATTIAKI891 QQSTVGNTGA 901 FKDEVLNHWL911 KEKSPTEEKF921 QAAVERFVYS931 CAGYCVATFV941 LGIGDRHNDN 951 IMITETGNLF961 HIDFGHIKER982 VPFVLTPDFL992 FVMGTSGKKT1002 SPHFQKFQDI 1012 CVKAYLALRH1022 HTNLLIILFS1032 MMLMTGMPQL1042 TSKEDIEYIR1052 DALTVGKNEE 1062 DAKKYFLDQI1072 EVCRDKGWTV1082 QFNWFLHLVL1092
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .14K or .14K2 or .14K3 or :314K;style chemicals stick;color identity;select .A:802 or .A:803 or .A:804 or .A:805 or .A:810 or .A:812 or .A:831 or .A:833 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:885 or .A:887 or .A:950 or .A:953 or .A:961 or .A:963 or .A:964 or .A:966; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
3.026
VAL803
4.710
MET804
3.142
ALA805
2.760
PRO810
4.402
TRP812
4.287
ILE831
3.616
LYS833
3.293
LEU838
3.790
ASP841
3.452
TYR867
3.428
ILE879
3.905
|
|||||
| Ligand Name: 1-(4-Amino-6-Methyl-1,3,5-Triazin-2-Yl)-N-(1h-Pyrazol-3-Yl)-1h-Benzimidazol-2-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of PI3K-gamma in complex with triazine-benzimidazole 32 | PDB:3QAR | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [53] |
| PDB Sequence |
SQAFQRQLTA
156 LIGYDVTDVS166 NVHDDELEFT176 RRGLVTPRMA186 EVASRDPKLY196 AMHPWVTSKP 206 LPEYLWKKIA216 NNCIFIVIHR226 STTSQTIKVS236 PDDTPGAILQ246 SFDFVLRVCG 276 RDEYLVGETP286 IKNFQWVRHC296 LKNGEEIHVV306 LDTPPDPALD316 EVRKESLWDC 357 DRKFRVKIRG367 IDIPVLDLTV381 FVEANIQHGQ391 QVLCQRRTSP401 KPFTEEVLWN 411 VWLEFSIKIK421 DLPKGALLNL431 QIYCGKVQLL461 YYVNLLLIDH471 RFLLRRGEYV 481 LHMWQISFNA499 DKLTSATNPD509 KENSMSISIL519 LDNPIALPKH532 QEMPNQLRKQ 554 LEAIIATDPL564 NPLTAEDKEL574 LWHFRYESLK584 HPKAYPKLFS594 SVKWGQQEIV 604 AKTYQLLARR614 EVWDQSALDV624 GLTMQLLDCN634 FSDENVRAIA644 VQKLESLEDD 654 DVLHYLLQLV664 QAVKFEPYHD674 SALARFLLKR684 GLRNKRIGHF694 LFWFLRSEIA 704 QSRHYQQRFA714 VILEAYLRGC724 GTAMLHDFTQ734 QVQVIEMLQK744 VTLDIKSLSA 754 DVSSQVISQL767 KQKLENLQNS777 QLPESFRVPY787 DPGLKAGALA797 IEKCKVMASK 807 KKPLWLEFKC817 ADPTALSNET827 IGIIFKHGDD837 LRQDMLILQI847 LRIMESIWET 857 ESLDLCLLPY867 GCISTGDKIG877 MIEIVKDATT887 IAKIQQSTVG897 NTGAFKDEVL 907 NHWLKEKSPT917 EEKFQAAVER927 FVYSCAGYCV937 ATFVLGIGDR947 HNDNIMITET 957 GNLFHIDFGH967 IKERVPFVLT988 PDFLFVMGTS998 GKKTSPHFQK1008 FQDICVKAYL 1018 ALRHHTNLLI1028 ILFSMMLMTG1038 MPQLTSKEDI1048 EYIRDALTVG1058 KNEEDAKKYF 1068 LDQIEVCRDK1078 GWTVQFNWFL1088 HLVL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QAR or .QAR2 or .QAR3 or :3QAR;style chemicals stick;color identity;select .A:804 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[6-[6-Chloro-5-[[(4-fluorophenyl)sulfonyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of PI3K-gamma in complex with benzothiazole 82 | PDB:3QK0 | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [54] |
| PDB Sequence |
SQAFQRQLTA
156 LIGYDVTDVS166 NVHDDELEFT176 RRGLVTPRMA186 EVASRDPKLY196 AMHPWVTSKP 206 LPEYLWKKIA216 NNCIFIVIHR226 STTSQTIKVS236 PDDTPGAILQ246 SFDFVLRVCG 276 RDEYLVGETP286 IKNFQWVRHC296 LKNGEEIHVV306 LDTPPDPALD316 EVRKCDRKFR 362 VKIRGIDIPV372 LLTVFVEANI387 QHGQQVLCQR397 RTSPKPFTEE407 VLWNVWLEFS 417 IKIKDLPKGA427 LLNLQIYCGK457 VQLLYYVNLL467 LIDHRFLLRR477 GEYVLHMWQI 487 SSFNADKLTS504 ATNPDKENSM514 SISILLDNAE546 MPNQLRKQLE556 AIIATDPLNP 566 LTAEDKELLW576 HFRYESLKHP586 KAYPKLFSSV596 KWGQQEIVAK606 TYQLLARREV 616 WDQSALDVGL626 TMQLLDCNFS636 DENVRAIAVQ646 KLESLEDDDV656 LHYLLQLVQA 666 VKFEPYHDSA676 LARFLLKRGL686 RNKRIGHFLF696 WFLRSEIAQS706 RHYQQRFAVI 716 LEAYLRGCGT726 AMLHDFTQQV736 QVIEMLQKVT746 LDIKSLSDVS760 SQVISQLKQK 770 LENLQNSQLP780 ESFRVPYDPG790 LKAGALAIEK800 CKVMASKKKP810 LWLEFKCADP 820 TALSNETIGI830 IFKHGDDLRQ840 DMLILQILRI850 MESIWETESL860 DLCLLPYGCI 870 STGDKIGMIE880 IVKDATTIAK890 IQQSTVGNTG900 AFKDEVLNHW910 LKEKSPTEEK 920 FQAAVERFVY930 SCAGYCVATF940 VLGIGDRHND950 NIMITETGNL960 FHIDFGHIER 982 VPFVLTPDFL992 FVMGTSGKKT1002 SPHFQKFQDI1012 CVKAYLALRH1022 HTNLLIILFS 1032 MMLMTGMPQL1042 TSKEDIEYIR1052 DALTVGKNEE1062 DAKKYFLDQI1072 EVCRDKGWTV 1082 QFNWFLHLVL1092
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QK0 or .QK02 or .QK03 or :3QK0;style chemicals stick;color identity;select .A:804 or .A:806 or .A:808 or .A:810 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:887 or .A:950 or .A:951 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.763
SER806
3.745
LYS808
4.990
PRO810
3.519
TRP812
3.275
ILE831
3.616
LYS833
3.305
ASP836
4.942
LEU838
4.420
ASP841
3.543
TYR867
3.258
ILE879
3.637
GLU880
3.209
|
|||||
| Ligand Name: 4-[3,3-Dimethyl-6-(Morpholin-4-Yl)-2,3-Dihydro-1h-Indol-1-Yl]-7-Fluoro-3-Methyl-2-(Pyridin-3-Yl)quinoline | Ligand Info | |||||
| Structure Description | Crystal structure of PI3K-gamma in complex with quinoline-indoline inhibitor 24f | PDB:4FJY | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [55] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFDFVLR 273 VCGRDEYLVG283 ETPIKNFQWV293 RHCLKNGEEI303 HVVLDTPPDP313 ALDEVRKETV 352 SLWDCDRKFR362 VKIRGIDIPV372 LDLTVFVEAN386 IQHGQQVLCQ396 RRTSPKPFTE 406 EVLWNVWLEF416 SIKIKDLPKG426 ALLNLQIYCG436 KVQLLYYVNL466 LLIDHRFLLR 476 RGEYVLHMWQ486 ISSFNADKLT503 SATNPDKENS513 MSISILLDNP526 IALPKHQVRA 545 EMPNQLRKQL555 EAIIATDPLN565 PLTAEDKELL575 WHFRYESLKH585 PKAYPKLFSS 595 VKWGQQEIVA605 KTYQLLARRE615 VWDQSALDVG625 LTMQLLDCNF635 SDENVRAIAV 645 QKLESLEDDD655 VLHYLLQLVQ665 AVKFEPYHDS675 ALARFLLKRG685 LRNKRIGHFL 695 FWFLRSEIAQ705 SRHYQQRFAV715 ILEAYLRGCG725 TAMLHDFTQQ735 VQVIEMLQKV 745 TLDIKSLSAE755 DVSSQVISQL767 KQKLENLQNS777 QLPESFRVPY787 DPGLKAGALA 797 IEKCKVMASK807 KKPLWLEFKC817 ADPTALSNET827 IGIIFKHGDD837 LRQDMLILQI 847 LRIMESIWET857 ESLDLCLLPY867 GCISTGDKIG877 MIEIVKDATT887 IAKIQQSTVG 897 NTGAFKDEVL907 NHWLKEKSPT917 EEKFQAAVER927 FVYSCAGYCV937 ATFVLGIGDR 947 HNDNIMITET957 GNLFHIDFGH967 IERVPFVLTP989 DFLFVMGTSG999 KKTSPHFQKF 1009 QDICVKAYLA1019 LRHHTNLLII1029 LFSMMLMTGM1039 PQLTSKEDIE1049 YIRDALTVGK 1059 NEEDAKKYFL1069 DQIEVCRDKG1079 WTVQFNWFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FJY or .FJY2 or .FJY3 or :3FJY;style chemicals stick;color identity;select .A:802 or .A:803 or .A:804 or .A:810 or .A:811 or .A:812 or .A:831 or .A:833 or .A:836 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:886 or .A:887 or .A:890 or .A:950 or .A:951 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
4.411
VAL803
4.039
MET804
3.167
PRO810
3.138
LEU811
3.875
TRP812
3.047
ILE831
3.873
LYS833
3.148
ASP836
4.918
TYR867
3.815
ILE879
3.647
GLU880
2.938
|
|||||
| Ligand Name: N-{6-[2-(Methylsulfanyl)pyrimidin-4-Yl]-1,3-Benzothiazol-2-Yl}acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of PI3K-gamma in complex with benzothiazole 1 | PDB:3QJZ | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [54] |
| PDB Sequence |
SQAFQRQLTA
156 LIGYDVTDVS166 NVHDDELEFT176 RRGLVTPRMA186 EVASRDPKLY196 AMHPWVTSKP 206 LPEYLWKKIA216 NNCIFIVIHT229 SQTIKVSPDD239 TPGAILQSFV271 LRVCGRDEYL 281 VGETPIKNFQ291 WVRHCLKNGE301 EIHVVLDTPP311 DPALDEVRKE321 DCDRKFRVKI 365 RGIDIPVTVF382 VEANIQHGQQ392 VLCQRRTSPK402 PFTEEVLWNV412 WLEFSIKIKD 422 LPKGALLNLQ432 IYCVQLLYYV464 NLLLIDHRFL474 LRRGEYVLHM484 WQIFNADKLT 503 SATNPDKENS513 MSISILLDEM547 PNQLRKQLEA557 IIATDPLNPL567 TAEDKELLWH 577 FRYESLKHPK587 AYPKLFSSVK597 WGQQEIVAKT607 YQLLARREVW617 DQSALDVGLT 627 MQLLDCNFSD637 ENVRAIAVQK647 LESLEDDDVL657 HYLLQLVQAV667 KFEPYHDSAL 677 ARFLLKRGLR687 NKRIGHFLFW697 FLRSEIAQSR707 HYQQRFAVIL717 EAYLRGCGTA 727 MLHDFTQQVQ737 VIEMLQKVTL747 DIKSLSDVSS761 QVISQLKQKL771 ENLQNPESFR 784 VPYDPGLKAG794 ALAIEKCKVM804 ASKKKPLWLE814 FKCADPTALS824 NETIGIIFKH 834 GDDLRQDMLI844 LQILRIMESI854 WETESLDLCL864 LPYGCISTGD874 KIGMIEIVKD 884 ATTIAKIQQS894 TGAFKDEVLN908 HWLKEKSPTE918 EKFQAAVERF928 VYSCAGYCVA 938 TFVLGIGDRH948 NDNIMITETG958 NLFHIDFGHE981 RVPFVLTPDF991 LFVMGTSGKK 1001 TSPHFQKFQD1011 ICVKAYLALR1021 HHTNLLIILF1031 SMMLMTGMPS1044 KEDIEYIRDA 1054 LTVGKNEEDA1064 KKYFLDQIEV1074 CRDKGWTVQF1084 NWFLH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QJZ or .QJZ2 or .QJZ3 or :3QJZ;style chemicals stick;color identity;select .A:804 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.758
SER806
4.170
PRO810
3.886
TRP812
3.214
ILE831
3.675
LYS833
3.278
LEU838
4.997
ASP841
4.038
TYR867
3.413
ILE879
3.612
|
|||||
| Ligand Name: [(4-{2-[(3-Hydroxyphenyl)amino]-1h-Benzimidazol-1-Yl}-1,3,5-Triazin-2-Yl)amino]acetonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of PI3K-gamma in complex with triazine-benzimidazole 1 | PDB:3QAQ | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [53] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFDFVLR 273 VCGRDEYLVG283 ETPIKNFQWV293 RHCLKNGEEI303 HVVLDTPPDP313 ALDEVRKETV 352 SLWDCDRKFR362 VKIRGIDIPV372 LDLTVFVEAN386 IQHGQQVLCQ396 RRTSPKPFTE 406 EVLWNVWLEF416 SIKIKDLPKG426 ALLNLQIYCG436 KVQLLYYVNL466 LLIDHRFLLR 476 RGEYVLHMWQ486 ISSFNADKLT503 SATNPDKENS513 MSISILLDNH525 PIALPKHQVR 544 AEMPNQLRKQ554 LEAIIATDPL564 NPLTAEDKEL574 LWHFRYESLK584 HPKAYPKLFS 594 SVKWGQQEIV604 AKTYQLLARR614 EVWDQSALDV624 GLTMQLLDCN634 FSDENVRAIA 644 VQKLESLEDD654 DVLHYLLQLV664 QAVKFEPYHD674 SALARFLLKR684 GLRNKRIGHF 694 LFWFLRSEIA704 QSRHYQQRFA714 VILEAYLRGC724 GTAMLHDFTQ734 QVQVIEMLQK 744 VTLDIKSLSA754 DVSSQVISQL767 KQKLENLQNS777 QLPESFRVPY787 DPGLKAGALA 797 IEKCKVMASK807 KKPLWLEFKC817 ADPTALSNET827 IGIIFKHGDD837 LRQDMLILQI 847 LRIMESIWET857 ESLDLCLLPY867 GCISTGDKIG877 MIEIVKDATT887 IAKIQQSTVG 897 GAFKDEVLNH909 WLKEKSPTEE919 KFQAAVERFV929 YSCAGYCVAT939 FVLGIGDRHN 949 DNIMITETGN959 LFHIDFGHKE981 RVPFVLTPDF991 LFVMGTSGKK1001 TSPHFQKFQD 1011 ICVKAYLALR1021 HHTNLLIILF1031 SMMLMTGMPQ1041 LTSKEDIEYI1051 RDALTVGKNE 1061 EDAKKYFLDQ1071 IEVCRDKGWT1081 VQFNWFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QAQ or .QAQ2 or .QAQ3 or :3QAQ;style chemicals stick;color identity;select .A:804 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:887 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.528
TRP812
3.649
ILE831
3.672
LYS833
3.932
ASP836
4.310
LEU838
4.023
ASP841
2.601
TYR867
2.689
ILE879
3.922
GLU880
3.245
ILE881
3.641
|
|||||
| Ligand Name: 1'-[7-Fluoro-3-Methyl-2-(Pyridin-2-Yl)quinolin-4-Yl]-6'-(Morpholin-4-Yl)-1',2,2',3,5,6-Hexahydrospiro[pyran-4,3'-Pyrrolo[3,2-B]pyridine] | Ligand Info | |||||
| Structure Description | Crystal structure of PI3K-gamma in complex with pyrrolo-pyridine inhibitor 63 | PDB:4FJZ | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [55] |
| PDB Sequence |
SQAFQRQLTA
156 LIGYDVTDVS166 NVHDDELEFT176 RRGLVTPRMA186 EVASRDPKLY196 AMHPWVTSKP 206 LPEYLWKKIA216 NNCIFIVIHR226 STTSQTIKVS236 PDDTPGAILQ246 SFDFVLRVCG 276 RDEYLVGETP286 IKNFQWVRHC296 LKNGEEIHVV306 LDTPPDPALD316 EVRKEDCDRK 360 FRVKIRGIDI370 PVLDLTVFVE384 ANIQHGQQVL394 CQRRTSPKPF404 TEEVLWNVWL 414 EFSIKIKDLP424 KGALLNLQIY434 CGKVQLLYYV464 NLLLIDHRFL474 LRRGEYVLHM 484 WQISSFNADK501 LTSATNPDKE511 NSMSISILLD521 NIALPKAEMP548 NQLRKQLEAI 558 IATDPLNPLT568 AEDKELLWHF578 RYESLKHPKA588 YPKLFSSVKW598 GQQEIVAKTY 608 QLLARREVWD618 QSALDVGLTM628 QLLDCNFSDE638 NVRAIAVQKL648 ESLEDDDVLH 658 YLLQLVQAVK668 FEPYHDSALA678 RFLLKRGLRN688 KRIGHFLFWF698 LRSEIAQSRH 708 YQQRFAVILE718 AYLRGCGTAM728 LHDFTQQVQV738 IEMLQKVTLD748 IKSLSADVSS 761 QVISQLKQKL771 ENLQNSQLPE781 SFRVPYDPGL791 KAGALAIEKC801 KVMASKKKPL 811 WLEFKCADPT821 ALSNETIGII831 FKHGDDLRQD841 MLILQILRIM851 ESIWETESLD 861 LCLLPYGCIS871 TGDKIGMIEI881 VKDATTIAKI891 QQSTVGAFKD904 EVLNHWLKEK 914 SPTEEKFQAA924 VERFVYSCAG934 YCVATFVLGI944 GDRHNDNIMI954 TETGNLFHID 964 FGHKERVPFV986 LTPDFLFVMG996 TSGKKTSPHF1006 QKFQDICVKA1016 YLALRHHTNL 1026 LIILFSMMLM1036 TGMPQLTSKE1046 DIEYIRDALT1056 VGKNEEDAKK1066 YFLDQIEVCR 1076 DKGWTVQFNW1086 FL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4FJ or .4FJ2 or .4FJ3 or :34FJ;style chemicals stick;color identity;select .A:802 or .A:803 or .A:804 or .A:810 or .A:811 or .A:812 or .A:831 or .A:833 or .A:836 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:886 or .A:887 or .A:890 or .A:950 or .A:951 or .A:953 or .A:961 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
4.116
VAL803
3.504
MET804
3.542
PRO810
3.665
LEU811
4.433
TRP812
3.135
ILE831
3.765
LYS833
2.693
ASP836
4.526
TYR867
3.998
ILE879
3.799
GLU880
2.589
|
|||||
| Ligand Name: 3-[2-Methyl-6-(Pyrazin-2-Ylamino)pyrimidin-4-Yl]-N-(1h-Pyrazol-3-Yl)imidazo[1,2-B]pyridazin-2-Amine | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3K-gamma in Complex with Imidazopyridazine 19e | PDB:4FHK | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [51] |
| PDB Sequence |
EESQAFQRQL
154 TALIGYDVTD164 VSNVHDDELE174 FTRRGLVTPR184 MAEVASRDPK194 LYAMHPWVTS 204 KPLPEYLWKK214 IANNCIFIVI224 HRSTTSQTIK234 VSPDDTPGAI244 LQSFFTKMDF 270 VLRVCGRDEY280 LVGETPIKNF290 QWVRHCLKNG300 EEIHVVLDTP310 PDPALDEVRK 320 ECDRKFRVKI365 RGIDIPVLDL379 TVFVEANIQH389 GQQVLCQRRT399 SPKPFTEEVL 409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCVQLL461 YYVNLLLIDH471 RFLLRRGEYV 481 LHMWQISSFN498 ADKLTSATNP508 DKENSMSISI518 LLDNEMPNQL551 RKQLEAIIAT 561 DPLNPLTAED571 KELLWHFRYE581 SLKHPKAYPK591 LFSSVKWGQQ601 EIVAKTYQLL 611 ARREVWDQSA621 LDVGLTMQLL631 DCNFSDENVR641 AIAVQKLESL651 EDDDVLHYLL 661 QLVQAVKFEP671 YHDSALARFL681 LKRGLRNKRI691 GHFLFWFLRS701 EIAQSRHYQQ 711 RFAVILEAYL721 RGCGTAMLHD731 FTQQVQVIEM741 LQKVTLDIKS751 LKYDVSSQVI 764 SQLKQKLENL774 QNSQLPESFR784 VPYDPGLKAG794 ALAIEKCKVM804 ASKKKPLWLE 814 FKCADPTALS824 NETIGIIFKH834 GDDLRQDMLI844 LQILRIMESI854 WETESLDLCL 864 LPYGCISTGD874 KIGMIEIVKD884 ATTIAKIQQS894 TVGNAFKDEV906 LNHWLKEKSP 916 TEEKFQAAVE926 RFVYSCAGYC936 VATFVLGIGD946 RHNDNIMITE956 TGNLFHIDFG 966 HIKERVPFVL987 TPDFLFVMGT997 SKTSPHFQKF1009 QDICVKAYLA1019 LRHHTNLLII 1029 LFSMMLMTGM1039 SKEDIEYIRD1053 ALTVGKNEED1063 AKKYFLDQIE1073 VCRDKGWTVQ 1083 FNWFLHLVL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0U0 or .0U02 or .0U03 or :30U0;style chemicals stick;color identity;select .A:804 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.461
SER806
3.400
PRO810
4.381
TRP812
3.399
ILE831
3.714
LYS833
3.204
ASP836
3.214
LEU838
4.119
ASP841
3.493
TYR867
3.383
ILE879
3.509
|
|||||
| Ligand Name: N-(5-{[3-(4-Amino-6-Methyl-1,3,5-Triazin-2-Yl)-5-(Tetrahydro-2h-Pyran-4-Yl)pyridin-2-Yl]amino}-2-Chloropyridin-3-Yl)methanesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of human PI3K-gamma in complex with a pyridyl-triazine-sulfonamide inhibitor | PDB:4F1S | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [56] |
| PDB Sequence |
SQAFQRQLTA
156 LIGYDVTDVS166 NVHDDELEFT176 RRGLVTPRMA186 EVASRDPKLY196 AMHPWVTSKP 206 LPEYLWKKIA216 NNCIFIVIHR226 STTSQTIKVS236 PDDTPGAILQ246 SFDFVLRVCG 276 RDEYLVGETP286 IKNFQWVRHC296 LKNGEEIHVV306 LDTPPDPALD316 EVRKEEWVSL 354 WDCDRKFRVK364 IRGIDIPVLD378 LTVFVEANIQ388 HGQQVLCQRR398 TSPKPFTEEV 408 LWNVWLEFSI418 KIKDLPKGAL428 LNLQIYCGKV458 QLLYYVNLLL468 IDHRFLLRRG 478 EYVLHMWQIS488 SFNADKLTSA505 TNPDKENSMS515 ISILLDNPIA528 LPKHQAEMPN 549 QLRKQLEAII559 ATDPLNPLTA569 EDKELLWHFR579 YESLKHPKAY589 PKLFSSVKWG 599 QQEIVAKTYQ609 LLARREVWDQ619 SALDVGLTMQ629 LLDCNFSDEN639 VRAIAVQKLE 649 SLEDDDVLHY659 LLQLVQAVKF669 EPYHDSALAR679 FLLKRGLRNK689 RIGHFLFWFL 699 RSEIAQSRHY709 QQRFAVILEA719 YLRGCGTAML729 HDFTQQVQVI739 EMLQKVTLDI 749 KSLSADVSSQ762 VISQLKQKLE772 NLQNSQLPES782 FRVPYDPGLK792 AGALAIEKCK 802 VMASKKKPLW812 LEFKCADPTA822 LSNETIGIIF832 KHGDDLRQDM842 LILQILRIME 852 SIWETESLDL862 CLLPYGCIST872 GDKIGMIEIV882 KDATTIAKIQ892 QSTVGGAFKD 904 EVLNHWLKEK914 SPTEEKFQAA924 VERFVYSCAG934 YCVATFVLGI944 GDRHNDNIMI 954 TETGNLFHID964 FGKERVPFVL987 TPDFLFVMGT997 SGKKTSPHFQ1007 KFQDICVKAY 1017 LALRHHTNLL1027 IILFSMMLMT1037 GMPQLTSKED1047 IEYIRDALTV1057 GKNEEDAKKY 1067 FLDQIEVCRD1077 KGWTVQFNWF1087 LHLV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F1S or .F1S2 or .F1S3 or :3F1S;style chemicals stick;color identity;select .A:804 or .A:806 or .A:808 or .A:810 or .A:812 or .A:831 or .A:833 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.336
SER806
4.104
LYS808
4.200
PRO810
3.216
TRP812
3.745
ILE831
3.827
LYS833
3.207
LEU838
4.149
ASP841
3.875
TYR867
3.546
ILE879
3.707
|
|||||
| Ligand Name: [3-(6-{[4-(Methylsulfonyl)piperazin-1-Yl]methyl}-4-Morpholin-4-Ylthieno[3,2-D]pyrimidin-2-Yl)phenyl]methanol | Ligand Info | |||||
| Structure Description | Crystal Structures of Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors | PDB:3L13 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [46] |
| PDB Sequence |
MSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 AEQDFVLRVC275 GRDEYLVGET285 PIKNFQWVRH295 CLKNGEEIHV305 VLDTPPDPAL 315 DEVRKEECDR359 KFRVKIRGID369 IPVLPRNTDL379 TVFVEANIQH389 GQQVLCQRRT 399 SPKPFTEEVL409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCLLYY463 VNLLLIDHRF 473 LLRRGEYVLH483 MWQISGFNAD500 KLTSATNPDK510 ENSMSISILL520 DNHPIARAEM 547 PNQLRKQLEA557 IIATDPLNPL567 TAEDKELLWH577 FRYESLKHPK587 AYPKLFSSVK 597 WGQQEIVAKT607 YQLLARREVW617 DQSALDVGLT627 MQLLDCNFSD637 ENVRAIAVQK 647 LESLEDDDVL657 HYLLQLVQAV667 KFEPYHDSAL677 ARFLLKRGLR687 NKRIGHFLFW 697 FLRSEIAQSR707 HYQQRFAVIL717 EAYLRGCGTA727 MLHDFTQQVQ737 VIEMLQKVTL 747 DIKSLSAEKY757 DVSSQVISQL767 KQKLENLQNS777 QLPESFRVPY787 DPGLKAGALA 797 IEKCKVMASK807 KKPLWLEFKC817 ADPTALSNET827 IGIIFKHGDD837 LRQDMLILQI 847 LRIMESIWET857 ESLDLCLLPY867 GCISTGDKIG877 MIEIVKDATT887 IAKIQQSTVG 897 NTGAFKDEVL907 NHWLKEKSPT917 EEKFQAAVER927 FVYSCAGYCV937 ATFVLGIGDR 947 HNDNIMITET957 GNLFHIDFGH967 ERVPFVLTPD990 FLFVMGTSGK1000 KTSPHFQKFQ 1010 DICVKAYLAL1020 RHHTNLLIIL1030 FSMMLMTGMP1040 QLTSKEDIEY1050 IRDALTVGKN 1060 EEDAKKYFLD1070 QIEVCRDKGW1080 TVQFNWFLHL1090 V
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JZW or .JZW2 or .JZW3 or :3JZW;style chemicals stick;color identity;select .A:802 or .A:803 or .A:804 or .A:805 or .A:806 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:845 or .A:867 or .A:869 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
2.443
VAL803
4.476
MET804
3.109
ALA805
3.051
SER806
4.862
TRP812
4.144
ILE831
3.489
LYS833
4.045
ASP836
3.617
LEU838
3.823
ASP841
2.781
LEU845
4.120
TYR867
2.551
|
|||||
| Ligand Name: N-[6-(5-Methylsulfonylpyridin-3-Yl)-[1,2,4]triazolo[1,5-A]pyridin-2-Yl]ethanamide | Ligand Info | |||||
| Structure Description | Selective small molecule inhibitor discovered by chemoproteomic assay platform reveals regulation of Th17 cell differentiation by PI3Kgamma | PDB:4AOF | ||||
| Method | X-ray diffraction | Resolution | 3.30 Å | Mutation | No | [57] |
| PDB Sequence |
MSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 AEQDFVLRVC275 GRDEYLVGET285 PIKNFQWVRH295 CLKNGEEIHV305 VLDTPPDPAL 315 DEVRKECDRK360 FRVKIRGIDI370 PVLPRNTDLT380 VFVEANIQHG390 QQVLCQRRTS 400 PKPFTEEVLW410 NVWLEFSIKI420 KDLPKGALLN430 LQIYCLLYYV464 NLLLIDHRFL 474 LRRGEYVLHM484 WQISGFNADK501 LTSATNPDKE511 NSMSISILLD521 NRAEMPNQLR 552 KQLEAIIATD562 PLNPLTAEDK572 ELLWHFRYES582 LKHPKAYPKL592 FSSVKWGQQE 602 IVAKTYQLLA612 RREVWDQSAL622 DVGLTMQLLD632 CNFSDENVRA642 IAVQKLESLE 652 DDDVLHYLLQ662 LVQAVKFEPY672 HDSALARFLL682 KRGLRNKRIG692 HFLFWFLRSE 702 IAQSRHYQQR712 FAVILEAYLR722 GCGTAMLHDF732 TQQVQVIEML742 QKVTLDIKSL 752 SAEKYDVSSQ762 VISQLKQKLE772 NLQNSQLPES782 FRVPYDPGLK792 AGALAIEKCK 802 VMASKKKPLW812 LEFKCADPTA822 LSNETIGIIF832 KHGDDLRQDM842 LILQILRIME 852 SIWETESLDL862 CLLPYGCIST872 GDKIGMIEIV882 KDATTIAKIQ892 QSTVGNTGAF 902 KDEVLNHWLK912 EKSPTEEKFQ922 AAVERFVYSC932 AGYCVATFVL942 GIGDRHNDNI 952 MITETGNLFH962 IDFGHVPFVL987 TPDFLFVMGT997 SGKKTSPHFQ1007 KFQDICVKAY 1017 LALRHHTNLL1027 IILFSMMLMT1037 GMPQLTSKED1047 IEYIRDALTV1057 GKNEEDAKKY 1067 FLDQIEVCRD1077 KGWTVQFNWF1087 LHLVLGI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7L0 or .7L02 or .7L03 or :37L0;style chemicals stick;color identity;select .A:804 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:836 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.607
SER806
4.321
PRO810
3.732
TRP812
3.373
ILE831
3.390
LYS833
4.416
ASP836
4.458
ASP841
4.252
TYR867
3.502
ILE879
3.518
GLU880
3.108
|
|||||
| Ligand Name: N-{(1s)-1-[8-Chloro-2-(3-Fluorophenyl)quinolin-3-Yl]ethyl}-9h-Purin-6-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of human PI3K-gamma in complex with phenylquinoline inhibitor N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine | PDB:4WWO | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [11] |
| PDB Sequence |
SQAFQRQLTA
156 LIGYDVTDVS166 NVHDDELEFT176 RRGLVTPRMA186 EVASRDPKLY196 AMHPWVTSKP 206 LPEYLWKKIA216 NNCIFIVIHR226 STTSQTIKVS236 PDDTPGAILQ246 VLRVCGRDEY 280 LVGETPIKNF290 QWVRHCLKNG300 EEIHVVLDTP310 PDPALDEVRK320 EVSLWDCDRK 360 FRVKIRGIDI370 PVLLTVFVEA385 NIQHGQQVLC395 QRRTSPKPFT405 EEVLWNVWLE 415 FSIKIKDLPK425 GALLNLQIYC435 GVQLLYYVNL466 LLIDHRFLLR476 RGEYVLHMWQ 486 ISGSFNADKL502 TSATNPDKEN512 SMSISILLDN522 AEMPNQLRKQ554 LEAIIATDPL 564 NPLTAEDKEL574 LWHFRYESLK584 HPKAYPKLFS594 SVKWGQQEIV604 AKTYQLLARR 614 EVWDQSALDV624 GLTMQLLDCN634 FSDENVRAIA644 VQKLESLEDD654 DVLHYLLQLV 664 QAVKFEPYHD674 SALARFLLKR684 GLRNKRIGHF694 LFWFLRSEIA704 QSRHYQQRFA 714 VILEAYLRGC724 GTAMLHDFTQ734 QVQVIEMLQK744 VTLDIKSLSV759 SSQVISQLKQ 769 KLENLQNSQL779 PESFRVPYDP789 GLKAGALAIE799 KCKVMASKKK809 PLWLEFKCAD 819 PTALSNETIG829 IIFKHGDDLR839 QDMLILQILR849 IMESIWETES859 LDLCLLPYGC 869 ISTGDKIGMI879 EIVKDATTIA889 KIQQSTVGFK903 DEVLNHWLKE913 KSPTEEKFQA 923 AVERFVYSCA933 GYCVATFVLG943 IGDRHNDNIM953 ITETGNLFHI963 DFGHIKERVP 984 FVLTPDFLFV994 MGTSGKKTSP1004 HFQKFQDICV1014 KAYLALRHHT1024 NLLIILFSMM 1034 LMTGMPTSKE1046 DIEYIRDALT1056 VGKNEEDAKK1066 YFLDQIEVCR1076 DKGWTVQFNW 1086 FLHL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3VD or .3VD2 or .3VD3 or :33VD;style chemicals stick;color identity;select .A:802 or .A:803 or .A:804 or .A:810 or .A:811 or .A:812 or .A:831 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:886 or .A:887 or .A:890 or .A:950 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
3.491
VAL803
4.261
MET804
3.361
PRO810
3.593
LEU811
4.119
TRP812
3.544
ILE831
3.363
TYR867
3.736
ILE879
3.268
GLU880
2.759
ILE881
3.527
|
|||||
| Ligand Name: 1-Methyl-3-Naphthalen-2-Yl-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine | Ligand Info | |||||
| Structure Description | Complex of PI3K gamma with an inhibitor | PDB:3ENE | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [24] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKMA 253 KQDFVLRVCG276 RDEYLVGETP286 IKNFQWVRHC296 LKNGEEIHVV306 LDTPPDPALD 316 EVRKEEWCDR359 KFRVKIRGID369 IPVLPRNTDL379 TVFVEANIQH389 GQQVLCQRRT 399 SPKPFTEEVL409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCRLLY462 YVNLLLIDHR 472 FLLRRGEYVL482 HMWQISGFNA499 DKLTSATNPD509 KENSMSISIL519 LDNHPIARAE 546 MPNQLRKQLE556 AIIATDPLNP566 LTAEDKELLW576 HFRYESLKHP586 KAYPKLFSSV 596 KWGQQEIVAK606 TYQLLARREV616 WDQSALDVGL626 TMQLLDCNFS636 DENVRAIAVQ 646 KLESLEDDDV656 LHYLLQLVQA666 VKFEPYHDSA676 LARFLLKRGL686 RNKRIGHFLF 696 WFLRSEIAQS706 RHYQQRFAVI716 LEAYLRGCGT726 AMLHDFTQQV736 QVIEMLQKVT 746 LDIKSLSAEK756 YDVSSQVISQ766 LKQKLENLQN776 SQLPESFRVP786 YDPGLKAGAL 796 AIEKCKVMAS806 KKKPLWLEFK816 CADPTALSNE826 TIGIIFKHGD836 DLRQDMLILQ 846 ILRIMESIWE856 TESLDLCLLP866 YGCISTGDKI876 GMIEIVKDAT886 TIAKIQQSTV 896 GNTGAFKDEV906 LNHWLKEKSP916 TEEKFQAAVE926 RFVYSCAGYC936 VATFVLGIGD 946 RHNDNIMITE956 TGNLFHIDFG966 HERVPFVLTP989 DFLFVMGTSG999 KKTSPHFQKF 1009 QDICVKAYLA1019 LRHHTNLLII1029 LFSMMLMTGM1039 PQLTSKEDIE1049 YIRDALTVGK 1059 NEEDAKKYFL1069 DQIEVCRDKG1079 WTVQFNWFLH1089 LVL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NPZ or .NPZ2 or .NPZ3 or :3NPZ;style chemicals stick;color identity;select .A:804 or .A:812 or .A:831 or .A:833 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:953 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{(1s)-1-[8-Chloro-2-(2-Methylpyridin-3-Yl)quinolin-3-Yl]ethyl}-9h-Purin-6-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of human PI3K-gamma in complex with pyridinylquinoline inhibitor N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine | PDB:4WWP | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [11] |
| PDB Sequence |
QAFQRQLTAL
157 IGYDVTDVSN167 VHDDELEFTR177 RGLVTPRMAE187 VASRDPKLYA197 MHPWVTSKPL 207 PEYLWKKIAN217 NCIFIVIHRS227 TTSQTIKVSP237 DDTPGAILQV271 LRVCGRDEYL 281 VGETPIKNFQ291 WVRHCLKNGE301 EIHVVLDTPP311 DPALDEVRKE321 ETVSLWDCDR 359 KFRVKIRGID369 IPVLLTVFVE384 ANIQHGQQVL394 CQRRTSPKPF404 TEEVLWNVWL 414 EFSIKIKDLP424 KGALLNLQIY434 CGKKVQLLYY463 VNLLLIDHRF473 LLRRGEYVLH 483 MWQISSFNAD500 KLTSATNPDK510 ENSMSISILL520 DNEMPNQLRK553 QLEAIIATDP 563 LNPLTAEDKE573 LLWHFRYESL583 KHPKAYPKLF593 SSVKWGQQEI603 VAKTYQLLAR 613 REVWDQSALD623 VGLTMQLLDC633 NFSDENVRAI643 AVQKLESLED653 DDVLHYLLQL 663 VQAVKFEPYH673 DSALARFLLK683 RGLRNKRIGH693 FLFWFLRSEI703 AQSRHYQQRF 713 AVILEAYLRG723 CGTAMLHDFT733 QQVQVIEMLQ743 KVTLDIKSLS753 DVSSQVISQL 767 KQKLENLQNS777 QLPESFRVPY787 DPGLKAGALA797 IEKCKVMASK807 KKPLWLEFKC 817 ADPTALSNET827 IGIIFKHGDD837 LRQDMLILQI847 LRIMESIWET857 ESLDLCLLPY 867 GCISTGDKIG877 MIEIVKDATT887 IAKIQQSTVG897 NTGAFKDEVL907 NHWLKEKSPT 917 EEKFQAAVER927 FVYSCAGYCV937 ATFVLGIGDR947 HNDNIMITET957 GNLFHIDFGH 967 IKERVPFVLT988 PDFLFVMGTS998 GKKTSPHFQK1008 FQDICVKAYL1018 ALRHHTNLLI 1028 ILFSMMLMTG1038 MPTSKEDIEY1050 IRDALTVGKN1060 EEDAKKYFLD1070 QIEVCRDKGW 1080 TVQFNWFLHL1090
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3VE or .3VE2 or .3VE3 or :33VE;style chemicals stick;color identity;select .A:802 or .A:803 or .A:804 or .A:810 or .A:811 or .A:812 or .A:831 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:886 or .A:887 or .A:890 or .A:950 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
3.385
VAL803
4.177
MET804
3.579
PRO810
3.477
LEU811
3.985
TRP812
3.178
ILE831
3.365
TYR867
3.668
ILE879
3.168
GLU880
2.650
ILE881
3.448
|
|||||
| Ligand Name: 4-Azanyl-6-[[(1~{s})-1-(6-Fluoranyl-3-Phenyl-4-Piperazin-1-Ylcarbonyl-Quinolin-2-Yl)ethyl]amino]pyrimidine-5-Carbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of human PI3K-gamma in complex with quinoline-containing inhibitor 5g | PDB:5KAE | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [58] |
| PDB Sequence |
SQAFQRQLTA
156 LIGYDVTDVS166 NVHDDELEFT176 RRGLVTPRMA186 EVASRDPKLY196 AMHPWVTSKP 206 LPEYLWKKIA216 NNCIFIVIHR226 STTSQTIKVS236 PDDTPGAILQ246 SFFTDFVLRV 274 CGRDEYLVGE284 TPIKNFQWVR294 HCLKNGEEIH304 VVLDTPPDPA314 LDEVRKEVSL 354 WDCDRKFRVK364 IRGIDIPVLD378 LTVFVEANIQ388 HGQQVLCQRR398 TSPKPFTEEV 408 LWNVWLEFSI418 KIKDLPKGAL428 LNLQIYCGKV458 QLLYYVNLLL468 IDHRFLLRRG 478 EYVLHMWQIS488 GSFNADKLTS504 ATNPDKENSM514 SISILLDNPI527 ALPKHVRAEM 547 PNQLRKQLEA557 IIATDPLNPL567 TAEDKELLWH577 FRYESLKHPK587 AYPKLFSSVK 597 WGQQEIVAKT607 YQLLARREVW617 DQSALDVGLT627 MQLLDCNFSD637 ENVRAIAVQK 647 LESLEDDDVL657 HYLLQLVQAV667 KFEPYHDSAL677 ARFLLKRGLR687 NKRIGHFLFW 697 FLRSEIAQSR707 HYQQRFAVIL717 EAYLRGCGTA727 MLHDFTQQVQ737 VIEMLQKVTL 747 DIKSLSAVSS761 QVISQLKQKL771 ENLQNSQLPE781 SFRVPYDPGL791 KAGALAIEKC 801 KVMASKKKPL811 WLEFKCADPT821 ALSNETIGII831 FKHGDDLRQD841 MLILQILRIM 851 ESIWETESLD861 LCLLPYGCIS871 TGDKIGMIEI881 VKDATTIAKI891 QQSTVGNTGA 901 FKDEVLNHWL911 KEKSPTEEKF921 QAAVERFVYS931 CAGYCVATFV941 LGIGDRHNDN 951 IMITETGNLF961 HIDFGHIKER982 VPFVLTPDFL992 FVMGTSGKKT1002 SPHFQKFQDI 1012 CVKAYLALRH1022 HTNLLIILFS1032 MMLMTGMPQL1042 TSKEDIEYIR1052 DALTVGKNEE 1062 DAKKYFLDQI1072 EVCRDKGWTV1082 QFNWFLHLVL1092
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6RF or .6RF2 or .6RF3 or :36RF;style chemicals stick;color identity;select .A:802 or .A:803 or .A:804 or .A:810 or .A:811 or .A:812 or .A:831 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:886 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
3.344
VAL803
3.014
MET804
2.953
PRO810
3.150
LEU811
3.574
TRP812
3.476
ILE831
3.469
TYR867
4.109
ILE879
3.521
GLU880
2.830
|
|||||
| Ligand Name: 4-Azanyl-6-[[(1~{s})-1-[6-Fluoranyl-1-(3-Methylsulfonylphenyl)benzimidazol-2-Yl]ethyl]amino]pyrimidine-5-Carbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of human PI3K-gamma in complex with benzimidazole inhibitor 5 | PDB:5EDS | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [59] |
| PDB Sequence |
SQAFQRQLTA
156 LIGYDVTDVS166 NVHDDELEFT176 RRGLVTPRMA186 EVASRDPKLY196 AMHPWVTSKP 206 LPEYLWKKIA216 NNCIFIVIHR226 STTSQTIKVS236 PDDTPGAILQ246 SDFVLRVCGR 277 DEYLVGETPI287 KNFQWVRHCL297 KNGEEIHVVL307 DTPPDPALDE317 VRKEVSLWDC 357 DRKFRVKIRG367 IDIPVLDLTV381 FVEANIQHGQ391 QVLCQRRTSP401 KPFTEEVLWN 411 VWLEFSIKIK421 DLPKGALLNL431 QIYCKVQLLY462 YVNLLLIDHR472 FLLRRGEYVL 482 HMWQISSFNA499 DKLTSATNPD509 KENSMSISIL519 LDPIALPKHE546 MPNQLRKQLE 556 AIIATDPLNP566 LTAEDKELLW576 HFRYESLKHP586 KAYPKLFSSV596 KWGQQEIVAK 606 TYQLLARREV616 WDQSALDVGL626 TMQLLDCNFS636 DENVRAIAVQ646 KLESLEDDDV 656 LHYLLQLVQA666 VKFEPYHDSA676 LARFLLKRGL686 RNKRIGHFLF696 WFLRSEIAQS 706 RHYQQRFAVI716 LEAYLRGCGT726 AMLHDFTQQV736 QVIEMLQKVT746 LDIKSLSAVS 760 SQVISQLKQK770 LENLQNSQLP780 ESFRVPYDPG790 LKAGALAIEK800 CKVMASKKKP 810 LWLEFKCADP820 TALSNETIGI830 IFKHGDDLRQ840 DMLILQILRI850 MESIWETESL 860 DLCLLPYGCI870 STGDKIGMIE880 IVKDATTIAK890 IQQSTVGAFK903 DEVLNHWLKE 913 KSPTEEKFQA923 AVERFVYSCA933 GYCVATFVLG943 IGDRHNDNIM953 ITETGNLFHI 963 DFGHKERVPF985 VLTPDFLFVM995 GTSGKKTSPH1005 FQKFQDICVK1015 AYLALRHHTN 1025 LLIILFSMML1035 MTGMPQLTSK1045 EDIEYIRDAL1055 TVGKNEEDAK1065 KYFLDQIEVC 1075 RDKGWTVQFN1085 WFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5MT or .5MT2 or .5MT3 or :35MT;style chemicals stick;color identity;select .A:802 or .A:803 or .A:804 or .A:810 or .A:811 or .A:812 or .A:831 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:886 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
3.833
VAL803
3.341
MET804
3.426
PRO810
3.328
LEU811
4.548
TRP812
3.394
ILE831
3.714
TYR867
3.340
ILE879
3.491
GLU880
2.776
|
|||||
| Ligand Name: 4-(2-[(6-Methoxypyridin-3-Yl)amino]-5-{[4-(Methylsulfonyl)piperazin-1-Yl]methyl}pyridin-3-Yl)-6-Methyl-1,3,5-Triazin-2-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of human PI3K-gamma in complex with a pyridyl-triazine inhibitor | PDB:4DK5 | ||||
| Method | X-ray diffraction | Resolution | 2.95 Å | Mutation | No | [60] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTDFV 271 LRVCGRDEYL281 VGETPIKNFQ291 WVRHCLKNGE301 EIHVVLDTPP311 DPALDEVRKE 321 VSLWDCDRKF361 RVKIRGIDIP371 VLDLTVFVEA385 NIQHGQQVLC395 QRRTSPKPFT 405 EEVLWNVWLE415 FSIKIKDLPK425 GALLNLQIYC435 GKVQLLYYVN465 LLLIDHRFLL 475 RRGEYVLHMW485 QISSFNADKL502 TSATNPDKEN512 SMSISILLDN522 PIALPKHMPN 549 QLRKQLEAII559 ATDPLNPLTA569 EDKELLWHFR579 YESLKHPKAY589 PKLFSSVKWG 599 QQEIVAKTYQ609 LLARREVWDQ619 SALDVGLTMQ629 LLDCNFSDEN639 VRAIAVQKLE 649 SLEDDDVLHY659 LLQLVQAVKF669 EPYHDSALAR679 FLLKRGLRNK689 RIGHFLFWFL 699 RSEIAQSRHY709 QQRFAVILEA719 YLRGCGTAML729 HDFTQQVQVI739 EMLQKVTLDI 749 KSLSADVSSQ762 VISQLKQKLE772 NLQNSQLPES782 FRVPYDPGLK792 AGALAIEKCK 802 VMASKKKPLW812 LEFKCADPTA822 LSNETIGIIF832 KHGDDLRQDM842 LILQILRIME 852 SIWETESLDL862 CLLPYGCIST872 GDKIGMIEIV882 KDATTIAKIQ892 QSTVGNTGAF 902 KDEVLNHWLK912 EKSPTEEKFQ922 AAVERFVYSC932 AGYCVATFVL942 GIGDRHNDNI 952 MITETGNLFH962 IDFGHKERVP984 FVLTPDFLFV994 MGTSGKKTSP1004 HFQKFQDICV 1014 KAYLALRHHT1024 NLLIILFSMM1034 LMTGMPQLTS1044 KEDIEYIRDA1054 LTVGKNEEDA 1064 KKYFLDQIEV1074 CRDKGWTVQF1084 NWFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0KO or .0KO2 or .0KO3 or :30KO;style chemicals stick;color identity;select .A:802 or .A:803 or .A:804 or .A:805 or .A:806 or .A:812 or .A:831 or .A:833 or .A:836 or .A:838 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964 or .A:965 or .A:966; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
2.791
VAL803
4.129
MET804
2.987
ALA805
2.579
SER806
4.979
TRP812
4.431
ILE831
3.713
LYS833
3.453
ASP836
4.937
LEU838
3.810
ASP841
3.475
TYR867
3.555
ILE879
3.783
|
|||||
| Ligand Name: 6-(2h-Indazol-4-Yl)-1-Methyl-N-[3-(Methylsulfonyl)propyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine | Ligand Info | |||||
| Structure Description | Structure-based Optimization of Pyrazolo -Pyrimidine and -Pyridine Inhibitors of PI3-Kinase | PDB:3NZU | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [61] |
| PDB Sequence |
QAFQRQLTAL
157 IGYDVTDVSN167 VHDDELEFTR177 RGLVTPRMAE187 VASRDPKLYA197 MHPWVTSKPL 207 PEYLWKKIAN217 NCIFIVIHRS227 TTSQTIKVSP237 DDTPGAILQS247 FDFVLRVCGR 277 DEYLVGETPI287 KNFQWVRHCL297 KNGEEIHVVL307 DTPPDPALDE317 VRKCDRKFRV 363 KIRGIDIPVL373 PRNTDLTVFV383 EANIQHGQQV393 LCQRRTSPKP403 FTEEVLWNVW 413 LEFSIKIKDL423 PKGALLNLQI433 YCLLYYVNLL467 LIDHRFLLRR477 GEYVLHMWQI 487 SFNADKLTSA505 TNPDKENSMS515 ISILLDEMPN549 QLRKQLEAII559 ATDPLNPLTA 569 EDKELLWHFR579 YESLKHPKAY589 PKLFSSVKWG599 QQEIVAKTYQ609 LLARREVWDQ 619 SALDVGLTMQ629 LLDCNFSDEN639 VRAIAVQKLE649 SLEDDDVLHY659 LLQLVQAVKF 669 EPYHDSALAR679 FLLKRGLRNK689 RIGHFLFWFL699 RSEIAQSRHY709 QQRFAVILEA 719 YLRGCGTAML729 HDFTQQVQVI739 EMLQKVTLDI749 KSLYDVSSQV763 ISQLKQKLEN 773 LQNSQLPESF783 RVPYDPGLKA793 GALAIEKCKV803 MASKKKPLWL813 EFKCADPTAL 823 SNETIGIIFK833 HGDDLRQDML843 ILQILRIMES853 IWETESLDLC863 LLPYGCISTG 873 DKIGMIEIVK883 DATTIAKIQQ893 STVGNTGAFK903 DEVLNHWLKE913 KSPTEEKFQA 923 AVERFVYSCA933 GYCVATFVLG943 IGDRHNDNIM953 ITETGNLFHI963 DFGHILGNYR 982 VPFVLTPDFL992 FVMGTSGKKT1002 SPHFQKFQDI1012 CVKAYLALRH1022 HTNLLIILFS 1032 MMLMTGMPQL1042 TSKEDIEYIR1052 DALTVGKNEE1062 DAKKYFLDQI1072 EVCRDKGWTV 1082 QFNWFLHLVL1092 GI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NZU or .NZU2 or .NZU3 or :3NZU;style chemicals stick;color identity;select .A:804 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:841 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:886 or .A:887 or .A:890 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
3.181
SER806
4.821
PRO810
4.942
TRP812
3.828
ILE831
3.499
LYS833
4.408
ASP841
4.605
TYR867
3.315
ILE879
3.409
GLU880
3.024
|
|||||
| Ligand Name: 6-(1,1-Dioxidothiomorpholin-4-Yl)-N-(3-Methoxyphenyl)-1-Methyl-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine | Ligand Info | |||||
| Structure Description | Structure-based Optimization of Pyrazolo -Pyrimidine and -Pyridine Inhibitors of PI3-Kinase | PDB:3NZS | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [61] |
| PDB Sequence |
SQAFQRQLTA
156 LIGYDVTDVS166 NVHDDELEFT176 RRGLVTPRMA186 EVASRDPKLY196 AMHPWVTSKP 206 LPEYLWKKIA216 NNCIFIVIHR226 STTSQTIKVS236 PDDTPGAILQ246 SFFTDFVLRV 274 CGRDEYLVGE284 TPIKNFQWVR294 HCLKNGEEIH304 VVLDTPPDPA314 LDEVRKSLWD 356 CDRKFRVKIR366 GIDIPVLPRN376 TDLTVFVEAN386 IQHGQQVLCQ396 RRTSPKPFTE 406 EVLWNVWLEF416 SIKIKDLPKG426 ALLNLQIYCQ459 LLYYVNLLLI469 DHRFLLRRGE 479 YVLHMWQISF497 NADKLTSATN507 PDKENSMSIS517 ILLDALPKEM547 PNQLRKQLEA 557 IIATDPLNPL567 TAEDKELLWH577 FRYESLKHPK587 AYPKLFSSVK597 WGQQEIVAKT 607 YQLLARREVW617 DQSALDVGLT627 MQLLDCNFSD637 ENVRAIAVQK647 LESLEDDDVL 657 HYLLQLVQAV667 KFEPYHDSAL677 ARFLLKRGLR687 NKRIGHFLFW697 FLRSEIAQSR 707 HYQQRFAVIL717 EAYLRGCGTA727 MLHDFTQQVQ737 VIEMLQKVTL747 DIKSLYDVSS 761 QVISQLKQKL771 ENLQNSQLPE781 SFRVPYDPGL791 KAGALAIEKC801 KVMASKKKPL 811 WLEFKCADPT821 ALSNETIGII831 FKHGDDLRQD841 MLILQILRIM851 ESIWETESLD 861 LCLLPYGCIS871 TGDKIGMIEI881 VKDATTIAKI891 QQSTVGNTGA901 FKDEVLNHWL 911 KEKSPTEEKF921 QAAVERFVYS931 CAGYCVATFV941 LGIGDRHNDN951 IMITETGNLF 961 HIDFGHIRVP984 FVLTPDFLFV994 MGTSGKKTSP1004 HFQKFQDICV1014 KAYLALRHHT 1024 NLLIILFSMM1034 LMTGMPQLTS1044 KEDIEYIRDA1054 LTVGKNEEDA1064 KKYFLDQIEV 1074 CRDKGWTVQF1084 NWFLHLVL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NZS or .NZS2 or .NZS3 or :3NZS;style chemicals stick;color identity;select .A:804 or .A:810 or .A:812 or .A:831 or .A:833 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:885 or .A:887 or .A:890 or .A:950 or .A:953 or .A:961 or .A:963 or .A:964; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-[2-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one | Ligand Info | |||||
| Structure Description | Crystal structure of human PI3K-gamma in complex with Compound 4 | PDB:6XRM | ||||
| Method | X-ray diffraction | Resolution | 2.88 Å | Mutation | No | [62] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKME 267 QDFVLRVCGR277 DEYLVGETPI287 KNFQWVRHCL297 KNGEEIHVVL307 DTPPDPALDE 317 VRKEEWTVSL354 WDCDRKFRVK364 IRGIDIPVDL379 TVFVEANIQH389 GQQVLCQRRT 399 SPKPFTEEVL409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCVQLL461 YYVNLLLIDH 471 RFLLRRGEYV481 LHMWQISSFN498 ADKLTSATNP508 DKENSMSISI518 LLDNVRAEMP 548 NQLRKQLEAI558 IATDPLNPLT568 AEDKELLWHF578 RYESLKHPKA588 YPKLFSSVKW 598 GQQEIVAKTY608 QLLARREVWD618 QSALDVGLTM628 QLLDCNFSDE638 NVRAIAVQKL 648 ESLEDDDVLH658 YLLQLVQAVK668 FEPYHDSALA678 RFLLKRGLRN688 KRIGHFLFWF 698 LRSEIAQSRH708 YQQRFAVILE718 AYLRGCGTAM728 LHDFTQQVQV738 IEMLQKVTLD 748 IKSLDVSSQV763 ISQLKQKLEN773 LQNSQLPESF783 RVPYDPGLKA793 GALAIEKCKV 803 MASKKKPLWL813 EFKCADPTAL823 SNETIGIIFK833 HGDDLRQDML843 ILQILRIMES 853 IWETESLDLC863 LLPYGCISTG873 DKIGMIEIVK883 DATTIAKIQQ893 STGAFKDEVL 907 NHWLKEKSPT917 EEKFQAAVER927 FVYSCAGYCV937 ATFVLGIGDR947 HNDNIMITET 957 GNLFHIDFGE981 RVPFVLTPDF991 LFVMGTSGKK1001 TSPHFQKFQD1011 ICVKAYLALR 1021 HHTNLLIILF1031 SMMLMTGMPT1043 SKEDIEYIRD1053 ALTVGKNEED1063 AKKYFLDQIE 1073 VCRDKGWTVQ1083 FNWFLHLV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V81 or .V812 or .V813 or :3V81;style chemicals stick;color identity;select .A:804 or .A:810 or .A:812 or .A:831 or .A:833 or .A:838 or .A:841 or .A:842 or .A:845 or .A:867 or .A:869 or .A:870 or .A:877 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:886 or .A:887 or .A:950 or .A:951 or .A:953 or .A:961 or .A:962 or .A:963 or .A:964 or .A:965; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
2.456
PRO810
2.724
TRP812
2.473
ILE831
2.685
LYS833
1.929
LEU838
2.227
ASP841
2.187
MET842
3.541
LEU845
2.209
TYR867
2.756
CYS869
2.428
ILE870
4.924
GLY877
4.865
ILE879
2.684
GLU880
2.606
|
|||||
| Ligand Name: 2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human PI3K-gamma in complex with Compound 17 | PDB:6XRN | ||||
| Method | X-ray diffraction | Resolution | 2.96 Å | Mutation | No | [63] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKME 267 QDFVLRVCGR277 DEYLVGETPI287 KNFQWVRHCL297 KNGEEIHVVL307 DTPPDPALDE 317 VRKECDRKFR362 VKIRGIDIPV372 LLTVFVEANI387 QHGQQVLCQR397 RTSPKPFTEE 407 VLWNVWLEFS417 IKIKDLPKGA427 LLNLQIYCVQ459 LLYYVNLLLI469 DHRFLLRRGE 479 YVLHMWQISF497 NADKLTSATN507 PDKENSMSIS517 ILLDNIALPR544 AEMPNQLRKQ 554 LEAIIATDPL564 NPLTAEDKEL574 LWHFRYESLK584 HPKAYPKLFS594 SVKWGQQEIV 604 AKTYQLLARR614 EVWDQSALDV624 GLTMQLLDCN634 FSDENVRAIA644 VQKLESLEDD 654 DVLHYLLQLV664 QAVKFEPYHD674 SALARFLLKR684 GLRNKRIGHF694 LFWFLRSEIA 704 QSRHYQQRFA714 VILEAYLRGC724 GTAMLHDFTQ734 QVQVIEMLQK744 VTLDIKSLEK 756 YDVSSQVISQ766 LKQKLENLQN776 SQLPESFRVP786 YDPGLKAGAL796 AIEKCKVMAS 806 KKKPLWLEFK816 CADPTALSNE826 TIGIIFKHGD836 DLRQDMLILQ846 ILRIMESIWE 856 TESLDLCLLP866 YGCISTGDKI876 GMIEIVKDAT886 TIAKIQQSGA901 FKDEVLNHWL 911 KEKSPTEEKF921 QAAVERFVYS931 CAGYCVATFV941 LGIGDRHNDN951 IMITETGNLF 961 HIDFGERVPF985 VLTPDFLFVM995 GTSGKKTSPH1005 FQKFQDICVK1015 AYLALRHHTN 1025 LLIILFSMML1035 MTGMPTSKED1047 IEYIRDALTV1057 GKNEEDAKKY1067 FLDQIEVCRD 1077 KGWTVQFNWF1087 LHLV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V84 or .V842 or .V843 or :3V84;style chemicals stick;color identity;select .A:804 or .A:805 or .A:806 or .A:810 or .A:812 or .A:831 or .A:833 or .A:836 or .A:837 or .A:838 or .A:841 or .A:842 or .A:845 or .A:867 or .A:869 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:886 or .A:887 or .A:950 or .A:953 or .A:961 or .A:962 or .A:963 or .A:964 or .A:965; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET804
2.179
ALA805
4.715
SER806
4.735
PRO810
3.202
TRP812
2.651
ILE831
2.486
LYS833
2.323
ASP836
4.223
ASP837
4.489
LEU838
2.055
ASP841
2.066
MET842
3.468
LEU845
3.238
TYR867
1.773
CYS869
2.696
ILE879
2.298
|
|||||
| Ligand Name: Methylated Ruthenium Pyridocarbazole | Ligand Info | |||||
| Structure Description | Crystal structure of PI3K p110gamma catalytical domain in complex with organoruthenium inhibitor E5E2 | PDB:3CST | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [40] |
| PDB Sequence |
MSEESQAFQR
152 QLTALIGYDV162 TDVSNVHDDE172 LEFTRRGLVT182 PRMAEVASRD192 PKLYAMHPWV 202 TSKPLPEYLW212 KKIANNCIFI222 VIHRSTTSQT232 IKVSPDDTPG242 AILQSFFTKM 252 AEQDFVLRVC275 GRDEYLVGET285 PIKNFQWVRH295 CLKNGEEIHV305 VLDTPPDPAL 315 DEVRKEECDR359 KFRVKIRGID369 IPVLPRNTDL379 TVFVEANIQH389 GQQVLCQRRT 399 SPKPFTEEVL409 WNVWLEFSIK419 IKDLPKGALL429 NLQIYCLLYY463 VNLLLIDHRF 473 LLRRGEYVLH483 MWQISGFNAD500 KLTSATNPDK510 ENSMSISILL520 DNHPIARAEM 547 PNQLRKQLEA557 IIATDPLNPL567 TAEDKELLWH577 FRYESLKHPK587 AYPKLFSSVK 597 WGQQEIVAKT607 YQLLARREVW617 DQSALDVGLT627 MQLLDCNFSD637 ENVRAIAVQK 647 LESLEDDDVL657 HYLLQLVQAV667 KFEPYHDSAL677 ARFLLKRGLR687 NKRIGHFLFW 697 FLRSEIAQSR707 HYQQRFAVIL717 EAYLRGCGTA727 MLHDFTQQVQ737 VIEMLQKVTL 747 DIKSLSAEKY757 DVSSQVISQL767 KQKLENLQNS777 QLPESFRVPY787 DPGLKAGALA 797 IEKCKVMASK807 KKPLWLEFKC817 ADPTALSNET827 IGIIFKHGDD837 LRQDMLILQI 847 LRIMESIWET857 ESLDLCLLPY867 GCISTGDKIG877 MIEIVKDATT887 IAKIQQSTVG 897 NTGFKDEVLN908 HWLKEKSPTE918 EKFQAAVERF928 VYSCAGYCVA938 TFVLGIGDRH 948 NDNIMITETG958 NLFHIDFGHE981 RVPFVLTPDF991 LFVMGTSGKK1001 TSPHFQKFQD 1011 ICVKAYLALR1021 HHTNLLIILF1031 SMMLMTGMPQ1041 LTSKEDIEYI1051 RDALTVGKNE 1061 EDAKKYFLDQ1071 IEVCRDKGWT1081 VQFNWF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E52 or .E522 or .E523 or :3E52;style chemicals stick;color identity;select .A:802 or .A:804 or .A:805 or .A:806 or .A:812 or .A:867 or .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:886 or .A:887 or .A:890 or .A:893 or .A:950 or .A:953 or .A:961 or .A:963 or .A:964; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS802
4.372
MET804
3.321
ALA805
2.411
SER806
4.122
TRP812
3.176
TYR867
3.795
ILE879
4.088
GLU880
3.455
ILE881
3.939
VAL882
2.635
LYS883
3.306
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery and SAR of Novel 2,3-Dihydroimidazo[1,2-c]quinazoline PI3K Inhibitors: Identification of Copanlisib (BAY 80-6946). ChemMedChem. 2016 Jul 19;11(14):1517-30. | ||||
| REF 2 | Identification and characterization of NVP-BKM120, an orally available pan-class I PI3-kinase inhibitor. Mol Cancer Ther. 2012 Feb;11(2):317-28. | ||||
| REF 3 | Discovery and biological activity of a novel class I PI3K inhibitor, CH5132799. Bioorg Med Chem Lett. 2011 Mar 15;21(6):1767-72. | ||||
| REF 4 | Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04979064 through Structure-Based Drug Design. ACS Med Chem Lett. 2012 Nov 7;4(1):91-7. | ||||
| REF 5 | Disease-related mutations in PI3KGamma disrupt regulatory C-terminal dynamics and reveal a path to selective inhibitors. Elife. 2021 Mar 4;10:e64691. | ||||
| REF 6 | The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor. J Med Chem. 2020 Apr 9;63(7):3461-3471. | ||||
| REF 7 | 5-(4,6-Dimorpholino-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine (PQR309), a Potent, Brain-Penetrant, Orally Bioavailable, Pan-Class I PI3K/mTOR Inhibitor as Clinical Candidate in Oncology. J Med Chem. 2017 Sep 14;60(17):7524-7538. | ||||
| REF 8 | Discovery of a potent, selective, and orally available class I phosphatidylinositol 3-kinase (PI3K)/mammalian target of rapamycin (mTOR) kinase inhibitor (GDC-0980) for the treatment of cancer. J Med Chem. 2011 Nov 10;54(21):7579-87. | ||||
| REF 9 | The identification of 2-(1H-indazol-4-yl)-6-(4-methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine (GDC-0941) as a potent, selective, orally bioavailable inhibitor of class I PI3 kinase for the treatment of cancer. J Med Chem. 2008 Sep 25;51(18):5522-32. | ||||
| REF 10 | Discovery of GSK2126458, a Highly Potent Inhibitor of PI3K and the Mammalian Target of Rapamycin. ACS Med Chem Lett. 2010 Jan 19;1(1):39-43. | ||||
| REF 11 | Discovery and in vivo evaluation of (S)-N-(1-(7-fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine (AMG319) and related PI3KDelta inhibitors for inflammation and autoimmune disease. J Med Chem. 2015 Jan 8;58(1):480-511. | ||||
| REF 12 | Structural determinants of phosphoinositide 3-kinase inhibition by wortmannin, LY294002, quercetin, myricetin, and staurosporine. Mol Cell. 2000 Oct;6(4):909-19. | ||||
| REF 13 | A pharmacological map of the PI3-K family defines a role for p110alpha in insulin signaling. Cell. 2006 May 19;125(4):733-47. | ||||
| REF 14 | Blockade of PI3Kgamma suppresses joint inflammation and damage in mouse models of rheumatoid arthritis. Nat Med. 2005 Sep;11(9):936-43. | ||||
| REF 15 | Discovery of 9-(1-phenoxyethyl)-2-morpholino-4-oxo-pyrido[1,2-a]pyrimidine-7-carboxamides as oral PI3K inhibitors, useful as antiplatelet agents. Bioorg Med Chem Lett. 2014 Aug 15;24(16):3936-43. | ||||
| REF 16 | Discovery of a novel series of potent and orally bioavailable phosphoinositide 3-kinase Gamma inhibitors. J Med Chem. 2012 Jun 14;55(11):5467-82. | ||||
| REF 17 | Design and Synthesis of a Novel Series of Orally Bioavailable, CNS-Penetrant, Isoform Selective Phosphoinositide 3-Kinase Gamma (PI3KGamma) Inhibitors with Potential for the Treatment of Multiple Sclerosis (MS). J Med Chem. 2018 Jun 28;61(12):5245-5256. | ||||
| REF 18 | Discovery of a Novel Series of Potent and Selective Alkynylthiazole-Derived PI3KGamma Inhibitors. ACS Med Chem Lett. 2020 Dec 18;12(1):129-135. | ||||
| REF 19 | Design of Selective Benzoxazepin PI3KDelta Inhibitors Through Control of Dihedral Angles. ACS Med Chem Lett. 2017 Aug 25;8(9):936-940. | ||||
| REF 20 | Discovery and optimization of 2-(4-substituted-pyrrolo[2,3-b]pyridin-3-yl)methylene-4-hydroxybenzofuran-3(2H)-ones as potent and selective ATP-competitive inhibitors of the mammalian target of rapamycin (mTOR). Bioorg Med Chem Lett. 2010 Apr 1;20(7):2321-5. | ||||
| REF 21 | Potent and highly selective benzimidazole inhibitors of PI3-kinase delta. J Med Chem. 2012 Sep 13;55(17):7686-95. | ||||
| REF 22 | Discovery of Novel 3-Quinoline Carboxamides as Potent, Selective, and Orally Bioavailable Inhibitors of Ataxia Telangiectasia Mutated (ATM) Kinase. J Med Chem. 2016 Jul 14;59(13):6281-92. | ||||
| REF 23 | Identification of pyrimidine derivatives as hSMG-1 inhibitors. Bioorg Med Chem Lett. 2012 Nov 1;22(21):6636-41. | ||||
| REF 24 | Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases. Nat Chem Biol. 2008 Nov;4(11):691-9. | ||||
| REF 25 | Fragment based discovery of a novel and selective PI3 kinase inhibitor. Bioorg Med Chem Lett. 2011 Nov 1;21(21):6586-90. | ||||
| REF 26 | Structure-based design of thienobenzoxepin inhibitors of PI3-kinase. Bioorg Med Chem Lett. 2011 Jul 1;21(13):4054-8. | ||||
| REF 27 | Rational Design of PI3K-alpha Inhibitors that Exhibit Selectivity Over the PI3K-beta Isoform | ||||
| REF 28 | Quinazolines with intra-molecular hydrogen bonding scaffold (iMHBS) as PI3K/mTOR dual inhibitors. Bioorg Med Chem Lett. 2011 Feb 15;21(4):1270-4. | ||||
| REF 29 | Structure of PI3K gamma in complex with an inhibitor | ||||
| REF 30 | Potent and selective inhibitors of PI3KDelta: obtaining isoform selectivity from the affinity pocket and tryptophan shelf. Bioorg Med Chem Lett. 2012 Jul 1;22(13):4296-302. | ||||
| REF 31 | Structural basis for isoform selectivity in a class of benzothiazole inhibitors of phosphoinositide 3-kinase Gamma. J Med Chem. 2015 Jan 8;58(1):517-21. | ||||
| REF 32 | Design and synthesis of a novel pyrrolidinyl pyrido pyrimidinone derivative as a potent inhibitor of PI3KAlpha and mTOR. Bioorg Med Chem Lett. 2012 Aug 1;22(15):5098-103. | ||||
| REF 33 | The Identification of 5-(2,4-dimorpholinopyrimidin-6-yl)-4-(trifluoromethyl)pyridin-2-amine (NVP-BKM120) as a Potent, Selective and Orally Bioavailable Class I PI3 Kinase Inhibitor for the Treatment of Cancer | ||||
| REF 34 | Optimization of hERG and Pharmacokinetic Properties for Basic Dihydro-8H-purin-8-one Inhibitors of DNA-PK. ACS Med Chem Lett. 2022 Jul 7;13(8):1295-1301. | ||||
| REF 35 | 4-methylpteridinones as orally active and selective PI3K/mTOR dual inhibitors. Bioorg Med Chem Lett. 2010 Oct 15;20(20):6096-9. | ||||
| REF 36 | Structure of PI3K gamma in complex with an inhibitor | ||||
| REF 37 | Cis-amide isosteric replacement in thienobenzoxepin inhibitors of PI3-kinase. Bioorg Med Chem Lett. 2013 Feb 1;23(3):897-901. | ||||
| REF 38 | Discovery of triazole aminopyrazines as a highly potent and selective series of PI3KDelta inhibitors. Bioorg Med Chem Lett. 2017 Feb 1;27(3):679-687. | ||||
| REF 39 | ATP-competitive inhibitors of the mammalian target of rapamycin: design and synthesis of highly potent and selective pyrazolopyrimidines. J Med Chem. 2009 Aug 27;52(16):5013-6. | ||||
| REF 40 | Structure-based design of an organoruthenium phosphatidyl-inositol-3-kinase inhibitor reveals a switch governing lipid kinase potency and selectivity. ACS Chem Biol. 2008 May 16;3(5):305-16. | ||||
| REF 41 | Discovery and Optimisation of a Novel Series of 3-Cinnoline Carboxamides as Orally Bioavailable, Highly Potent and Selective Ataxia Telangiectasia Mutated (ATM) inhibitors | ||||
| REF 42 | Achieving multi-isoform PI3K inhibition in a series of substituted 3,4-dihydro-2H-benzo[1,4]oxazines. Bioorg Med Chem Lett. 2008 Aug 15;18(16):4700-4. | ||||
| REF 43 | 5-ureidobenzofuranone indoles as potent and efficacious inhibitors of PI3 kinase-alpha and mTOR for the treatment of breast cancer. Bioorg Med Chem Lett. 2010 Jun 15;20(12):3526-9. | ||||
| REF 44 | Structure guided optimization of a fragment hit to imidazopyridine inhibitors of PI3K. Bioorg Med Chem Lett. 2013 Aug 15;23(16):4652-6. | ||||
| REF 45 | Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform. Bioorg Med Chem Lett. 2013 May 1;23(9):2606-13. | ||||
| REF 46 | Discovery of (thienopyrimidin-2-yl)aminopyrimidines as potent, selective, and orally available pan-PI3-kinase and dual pan-PI3-kinase/mTOR inhibitors for the treatment of cancer. J Med Chem. 2010 Feb 11;53(3):1086-97. | ||||
| REF 47 | Identification and structure-activity relationship of 2-morpholino 6-(3-hydroxyphenyl) pyrimidines, a class of potent and selective PI3 kinase inhibitors. Bioorg Med Chem Lett. 2010 Dec 1;20(23):6895-8. | ||||
| REF 48 | Preparation and optimization of new 4-(morpholin-4-yl)-(6-oxo-1,6-dihydropyrimidin-2-yl)amide derivatives as PI3Kbeta inhibitors. Bioorg Med Chem Lett. 2012 Oct 15;22(20):6381-4. | ||||
| REF 49 | Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention. Nat Commun. 2017 Mar 9;8:14683. | ||||
| REF 50 | Phospshoinositide 3-kinase (PI3K)/mammalian target of rapamycin (mTOR) dual inhibitors: discovery and structure-activity relationships of a series of quinoline and quinoxaline derivatives. J Med Chem. 2011 Jul 14;54(13):4735-51. | ||||
| REF 51 | Discovery and optimization of potent and selective imidazopyridine and imidazopyridazine mTOR inhibitors. Bioorg Med Chem Lett. 2012 Aug 1;22(15):4967-74 | ||||
| REF 52 | Selective class I phosphoinositide 3-kinase inhibitors: optimization of a series of pyridyltriazines leading to the identification of a clinical candidate, AMG 511. J Med Chem. 2012 Sep 13;55(17):7796-816. | ||||
| REF 53 | Discovery of triazine-benzimidazoles as selective inhibitors of mTOR. Bioorg Med Chem Lett. 2011 Apr 1;21(7):2064-70. | ||||
| REF 54 | Discovery and optimization of a series of benzothiazole phosphoinositide 3-kinase (PI3K)/mammalian target of rapamycin (mTOR) dual inhibitors. J Med Chem. 2011 Mar 24;54(6):1789-811 | ||||
| REF 55 | Discovery and in vivo evaluation of dual PI3K/ inhibitors. J Med Chem. 2012 Sep 13;55(17):7667-85. | ||||
| REF 56 | Synthesis and structure-activity relationships of dual PI3K/mTOR inhibitors based on a 4-amino-6-methyl-1,3,5-triazine sulfonamide scaffold. Bioorg Med Chem Lett. 2012 Sep 1;22(17):5714-20. | ||||
| REF 57 | A selective inhibitor reveals PI3Kgamma dependence of T(H)17 cell differentiation. Nat Chem Biol. 2012 Apr 29;8(6):576-82. | ||||
| REF 58 | Discovery and in vivo evaluation of the potent and selective PI3K-delta inhibitors AM-0687 and AM-1430 | ||||
| REF 59 | Discovery, Optimization, and in Vivo Evaluation of Benzimidazole Derivatives AM-8508 and AM-9635 as Potent and Selective PI3KDelta Inhibitors. J Med Chem. 2016 Jan 14;59(1):431-47. | ||||
| REF 60 | Structure-based design of a novel series of potent, selective inhibitors of the class I phosphatidylinositol 3-kinases. J Med Chem. 2012 Jun 14;55(11):5188-219. | ||||
| REF 61 | Structure-based optimization of pyrazolo-pyrimidine and -pyridine inhibitors of PI3-kinase. Bioorg Med Chem Lett. 2010 Oct 15;20(20):6048-51. | ||||
| REF 62 | Discovery of Potent and Selective PI3KGamma Inhibitors. J Med Chem. 2020 Oct 8;63(19):11235-11257. | ||||
| REF 63 | Design, Synthesis, and Structure-Activity Relationship Optimization of Pyrazolopyrimidine Amide Inhibitors of Phosphoinositide 3-Kinase Gamma (PI3KGamma). J Med Chem. 2022 Jan 27;65(2):1418-1444. | ||||
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