Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | IPI-549 | Ligand Info | |||
| Canonical SMILES | CC(C1=CC2=C(C(=CC=C2)C#CC3=CN(N=C3)C)C(=O)N1C4=CC=CC=C4)NC(=O)C5=C6N=CC=CN6N=C5N | ||||
| InChI | 1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1 | ||||
| InChIKey | XUMALORDVCFWKV-IBGZPJMESA-N | ||||
| PubChem Compound ID | 91933883 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7JWZ IPI-549 bound to the PI3Kg catalytic subunit p110 gamma | ||||||
| Method | X-ray diffraction | Resolution | 2.65 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 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
|
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|
|
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
|
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| PDB ID: 6XRL Crystal structure of human PI3K-gamma in complex with inhibitor IPI-549 | ||||||
| Method | X-ray diffraction | Resolution | 2.99 Å | Mutation | No | [2] |
| PDB Sequence |
SEESQAFQRQ
153 LTALIGYDVT163 DVSNVHDDEL173 EFTRRGLVTP183 RMAEVASRDP193 KLYAMHPWVT 203 SKPLPEYLWK213 KIANNCIFIV223 IHRSTTSQTI233 KVSPDDTPGA243 ILQSFFTKSE 267 QDFVLRVCGR277 DEYLVGETPI287 KNFQWVRHCL297 KNGEEIHVVL307 DTPPDPALDE 317 VRKEECDRKF361 RVKIRGIDIP371 VLLTVFVEAN386 IQHGQQVLCQ396 RRTSPKPFTE 406 EVLWNVWLEF416 SIKIKDLPKG426 ALLNLQIYCV458 QLLYYVNLLL468 IDHRFLLRRG 478 EYVLHMWQIS488 SFNADKLTSA505 TNPDKENSMS515 ISILLDNIAL529 PVRAEMPNQL 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 ALSNETIGII831 FKHGDDLRQD841 MLILQILRIM 851 ESIWETESLD861 LCLLPYGCIS871 TGDKIGMIEI881 VKDATTIAKI891 QQSTGAFKDE 905 VLNHWLKEKS915 PTEEKFQAAV925 ERFVYSCAGY935 CVATFVLGIG945 DRHNDNIMIT 955 ETGNLFHIDF965 GHILGERVPF985 VLTPDFLFVM995 GTSGKKTSPH1005 FQKFQDICVK 1015 AYLALRHHTN1025 LLIILFSMML1035 MTGMPQTSKE1046 DIEYIRDALT1056 VGKNEEDAKK 1066 YFLDQIEVCR1076 DKGWTVQFNW1086 FLHLV
|
|||||
|
|
VAL759
4.112
LYS802
1.706
VAL803
2.949
MET804
2.389
ALA805
4.398
PRO810
2.474
LEU811
2.437
TRP812
2.722
ILE831
2.105
TYR867
2.577
ILE879
2.311
GLU880
2.425
ILE881
2.543
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Disease-related mutations in PI3KGamma disrupt regulatory C-terminal dynamics and reveal a path to selective inhibitors. Elife. 2021 Mar 4;10:e64691. | ||||
| REF 2 | Discovery of Potent and Selective PI3KGamma Inhibitors. J Med Chem. 2020 Oct 8;63(19):11235-11257. | ||||
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