Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T80276 | Target Info | |||
| Target Name | PI3-kinase alpha (PIK3CA) | ||||
| Synonyms | p110alpha; Serine/threonine protein kinase PIK3CA; PtdIns3kinase subunit p110alpha; PtdIns3kinase subunit alpha; PtdIns-3-kinase subunit p110-alpha; PtdIns-3-kinase subunit alpha; Phosphoinositide3kinase catalytic alpha polypeptide; Phosphoinositide-3-kinase catalytic alpha polypeptide; Phosphatidylinositol 4,5bisphosphate 3kinase catalytic subunit alpha isoform; Phosphatidylinositol 4,5bisphosphate 3kinase 110 kDa catalytic subunit alpha; Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform; Phosphatidylinositol 4,5-bisphosphate 3-kinase 110 kDa catalytic subunit alpha; PI3kinase subunit alpha; PI3Kalpha; PI3K-alpha; PI3-kinase subunit alpha | ||||
| Target Type | Successful Target | ||||
| Gene Name | PIK3CA | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Alpelisib | Ligand Info | |||||
| Structure Description | Co-crystal Structures of the Lipid Kinase PI3K alpha with Pan and Isoform Selective Inhibitors | PDB:4JPS | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [1] |
| PDB Sequence |
PPRPSSGELW
11 GIHLMPPRIL21 VECLLPNGMI31 VTLECLREAT41 LITIKHELFK51 EARKYPLHQL 61 LQDESSYIFV71 SVTQEAEREE81 FFDETRRLCD91 LRLFQPFLKV101 IEPVGNREEK 111 ILNREIGFAI121 GMPVCEFDMV131 KDPEVQDFRR141 NILNVCKEAV151 DLRDLNSPHS 161 RAMYVYPPNV171 ESSPELPKHI181 YNKLDKGQII191 VVIWVIVSPN201 NDKQKYTLKI 211 NHDCVPEQVI221 AEAIRKLEYQ247 GKYILKVCGC257 DEYFLEKYPL267 SQYKYIRSCI 277 MLGRMPNLML287 MAKESLYSQL297 PMDCFTMPSY307 SRRISTTKSL327 WVINSALRIK 337 ILCATYVNVN347 IRDIDKIYVR357 TGIYHGGEPL367 CDNVNTQRVP377 CSNPRWNEWL 387 NYDIYIPDLP397 RAARLCLSIC407 SVKGRKGAKE417 EHCPLAWGNI427 NLFDYTDTLV 437 SGKMALNLWP447 VPHGLEDLLN457 PIGVTGSNPN467 KETPCLELEF477 DWFSSVVKFP 487 DMSVIEEHAN497 ENDKEQLKAI534 STRDPLSEIT544 EQEKDFLWSH554 RHYCVTIPEI 564 LPKLLLSVKW574 NSRDEVAQMY584 CLVKDWPPIK594 PEQAMELLDC604 NYPDPMVRGF 614 AVRCLEKYLT624 DDKLSQYLIQ634 LVQVLKYEQY644 LDNLLVRFLL654 KKALTNQRIG 664 HFFFWHLKSE674 MHNKTVSQRF684 GLLLESYCRA694 CGMYLKHLNR704 QVEAMEKLIN 714 LTDILKQEKK724 DETQKVQMKF734 LVEQMRRPDF744 MDALQGFLSP754 LNPAHQLGNL 764 RLEECRIMSS774 AKRPLWLNWE784 NPDIMSELLF794 QNNEIIFKNG804 DDLRQDMLTL 814 QIIRIMENIW824 QNQGLDLRML834 PYGCLSIGDC844 VGLIEVVRNS854 HTIMQIQCKF 872 NSHTLHQWLK882 DKNKGEIYDA892 AIDLFTRSCA902 GYCVATFILG912 IGDRHNSNIM 922 VKDDGQLFHI932 DFGHFLDHKK942 KKFGYKRERV952 PFVLTQDFLI962 VISKGAQECT 972 KTREFERFQE982 MCYKAYLAIR992 QHANLFINLF1002 SMMLGSGMPE1012 LQSFDDIAYI 1022 RKTLALDKTE1032 QEALEYFMKQ1042 MNDAHHGGWT1052 TKMDWIFHT
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ARG770
4.846
MET772
3.811
SER774
4.713
PRO778
3.891
TRP780
3.400
ILE800
3.210
LYS802
3.152
TYR836
3.493
ILE848
3.339
GLU849
3.320
VAL850
3.808
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Salicyclic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragments 20 and 26 | PDB:5SWR | ||||
| Method | X-ray diffraction | Resolution | 3.31 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPQGAMGS0 MPPRPSGELW11 GIHLMPPRIL21 VECLLPNGMI31 VTLECLREAT 41 LITIKHELFK51 EARKYPLHQL61 LQDESSYIFV71 SVTQEAEREE81 FFDETRRLCD 91 LRLFQPFLKV101 IEPVGNREEK111 ILNREIGFAI121 GMPVCEFDMV131 KDPEVQDFRR 141 NILNVCKEAV151 DLRDLNSPHS161 RAMYVYPPNV171 ESSPELPKHI181 YNKLDKGQII 191 VVIWVIVSPN201 NDKQKYTLKI211 NHDCVPEQVI221 AEAIRKKTRS231 MLLSSEQLKL 241 CVLEYQGKYI251 LKVCGCDEYF261 LEKYPLSQYK271 YIRSCIMLGR281 MPNLMLMAKE 291 SLYSQLPMDC301 FTMPSYSETS323 TKSLWVINSA333 LRIKILCATY343 VNVNIRDIDK 353 IYVRTGIYHG363 GEPLCDNVNT373 QRVPCSNPRW383 NEWLNYDIYI393 PDLPRAARLC 403 LSICSVEEHC420 PLAWGNINLF430 DYTDTLVSGK440 MALNLWPVPH450 GLEDLLNPIG 460 VTGSNPNKET470 PCLELEFDWF480 SSVVKFPDMS490 VIEEHANWSV500 SREAGFSYSH 510 AGLSNRLARD520 NELRENDKEQ530 LKAISTRDPL540 SEITEQEKDF550 LWSHRHYCVT 560 IPEILPKLLL570 SVKWNSRDEV580 AQMYCLVKDW590 PPIKPEQAME600 LLDCNYPDPM 610 VRGFAVRCLE620 KYLTDDKLSQ630 YLIQLVQVLK640 YEQYLDNLLV650 RFLLKKALTN 660 QRIGHFFFWH670 LKSEMHNKTV680 SQRFGLLLES690 YCRACGMYLK700 HLNRQVEAME 710 KLINLTDILK720 QEKKDETQKV730 QMKFLVEQMR740 RPDFMDALQG750 FLSPLNPAHQ 760 LGNLRLEECR770 IMSSAKRPLW780 LNWENPDIME791 LLFQNNEIIF801 KNGDDLRQDM 811 LTLQIIRIME821 NIWQNQGLDL831 RMLPYGCLSI841 GDCVGLIEVV851 RNSHTIMQIQ 861 CKGGLKGALQ871 FNSHTLHQWL881 KDKNKGEIYD891 AAIDLFTRSC901 AGYCVATFIL 911 GIGDRHNSNI921 MVKDDGQLFH931 IDFGHFLDHK941 KKKFGYKRER951 VPFVLTQDFL 961 IVISKGAQEC971 TKTREFERFQ981 EMCYKAYLAI991 RQHANLFINL1001 FSMMLGSGMP 1011 ELQSFDDIAY1021 IRKTLALDKT1031 EQEALEYFMK1041 QMNDAHHGGW1051 T |
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| Ligand Name: Fluorouracil | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragment 8 | PDB:5SXC | ||||
| Method | X-ray diffraction | Resolution | 3.55 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPTPPRPS6 GELWGIHLMP17 PRILVECLLP27 NGMIVTLECL37 REATLITIKH 47 ELFKEARKYP57 LHQLLQDESS67 YIFVSVTQEA77 EREEFFDETR87 RLCDLRLFQP 97 FLKVIEPVGN107 REEKILNREI117 GFAIGMPVCE127 FDMVKDPEVQ137 DFRRNILNVC 147 KEAVDLRDLN157 SPHSRAMYVY167 PPNVESSPEL177 PKHIYNKLDK187 GQIIVVIWVI 197 VSPNNDKQKY207 TLKINHDCVP217 EQVIAEAIRK227 KTRSMLLSSE237 QLKLCVLEYQ 247 GKYILKVCGC257 DEYFLEKYPL267 SQYKYIRSCI277 MLGRMPNLML287 MAKESLYSQL 297 PMDCFTMPSY307 SSTKSLWVIN331 SALRIKILCA341 TYVNVNIRDI351 DKIYVRTGIY 361 HGGEPLCDNV371 NTQRVPCSNP381 RWNEWLNYDI391 YIPDLPRAAR401 LCLSICSVHC 420 PLAWGNINLF430 DYTDTLVSGK440 MALNLWPVPH450 GLEDLLNPIG460 VTGSNPNKET 470 PCLELEFDWF480 SSVVKFPDMS490 VIEEHANWSV500 SREAGFSYSH510 AGLSNRLARD 520 NELRENDKEQ530 LKAISTRDPL540 SEITEQEKDF550 LWSHRHYCVT560 IPEILPKLLL 570 SVKWNSRDEV580 AQMYCLVKDW590 PPIKPEQAME600 LLDCNYPDPM610 VRGFAVRCLE 620 KYLTDDKLSQ630 YLIQLVQVLK640 YEQYLDNLLV650 RFLLKKALTN660 QRIGHFFFWH 670 LKSEMHNKTV680 SQRFGLLLES690 YCRACGMYLK700 HLNRQVEAME710 KLINLTDILK 720 QEKKDETQKV730 QMKFLVEQMR740 RPDFMDALQG750 FLSPLNPAHQ760 LGNLRLEECR 770 IMSSAKRPLW780 LNWENPDIME791 LLFQNNEIIF801 KNGDDLRQDM811 LTLQIIRIME 821 NIWQNQGLDL831 RMLPYGCLSI841 GDCVGLIEVV851 RNSHTIMQIQ861 CKGGLKGALQ 871 FNSHTLHQWL881 KDKNKGEIYD891 AAIDLFTRSC901 AGYCVATFIL911 GIGDRHNSNI 921 MVKDDGQLFH931 IDFGHFLDHK941 KKKFRERVPF954 VLTQDFLIVI964 SKGAQECTKT 974 REFERFQEMC984 YKAYLAIRQH994 ANLFINLFSM1004 MLGSGMPELQ1014 SFDDIAYIRK 1024 TLALDKTEQE1034 ALEYFMKQMN1044 DAHHGGWT
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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 .URF or .URF2 or .URF3 or :3URF;style chemicals stick;color identity;select .A:620 or .A:621 or .A:625 or .A:656; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PF-04691502 | Ligand Info | |||||
| Structure Description | Isolated p110a subunit of PI3Ka provides a platform for structure-based drug design | PDB:4TV3 | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [3] |
| PDB Sequence |
NREEKILNRE
116 IGFAIGMPVC126 EFDMVKDPEV136 QDFRRNILNV146 CKEAVDLRDL156 NSPHSRAMYV 166 YPPNVESSPE176 LPKHIYNKLD186 KGQIIVVIWV196 IVSPNNDKQK206 YTLKINHDCV 216 PEQVIAEAIR226 KKTRSMLYQG248 KYILKVCGCD258 EYFLEKYPLS268 QYKYIRSCIM 278 LGRMPNLMLM288 AKESLYSQLP298 MDCFTMPSYS308 RKSLWVINSA333 LRIKILCATY 343 VNVNDKIYVR357 TGIYHGGEPL367 CDNVNTQRVP377 CSNPRWNEWL387 NYDIYIPDLP 397 RAARLCLSIC407 SVKEEHCPLA423 WGNINLFDYT433 DTLVSGKMAL443 NLWPVPHGLE 453 DLLNPIGVTG463 SNPNKETPCL473 ELEFDWFSSV483 VKFPDMSVIE493 EHANWSVSRE 503 AGFSYSHAGL513 SNRLARDNEL523 RENDKEQLKA533 ISTRDPLSEI543 TEQEKDFLWS 553 HRHYCVTIPE563 ILPKLLLSVK573 WNSRDEVAQM583 YCLVKDWPPI593 KPEQAMELLD 603 CNYPDPMVRG613 FAVRCLEKYL623 TDDKLSQYLI633 QLVQVLKYEQ643 YLDNLLVRFL 653 LKKALTNQRI663 GHFFFWHLKS673 EMHNKTVSQR683 FGLLLESYCR693 ACGMYLKHLN 703 RQVEAMEKLI713 NLTDILKQEK723 KDETQKVQMK733 FLVEQMRRPD743 FMDALQGFLS 753 PLNPAHQLGN763 LRLEECRIMS773 SAKRPLWLNW783 ENPDIMSELL793 FQNNEIIFKN 803 GDDLRQDMLT813 LQIIRIMENI823 WQNQGLDLRM833 LPYGCLSIGD843 CVGLIEVVRN 853 SHTIMQIQCK863 GFNSHTLHQW880 LKDKNKGEIY890 DAAIDLFTRS900 CAGYCVATFI 910 LGIGDRHNSN920 IMVKDDGQLF930 HIDFGHFLDR951 VPFVLTQDFL961 IVISTKTREF 977 ERFQEMCYKA987 YLAIRQHANL997 FINLFSMMLG1007 SGMPELQSFD1017 DIAYIRKTLA 1027 LDKTEQEALE1037 YFMKQMNDA
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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 .ML9 or .ML92 or .ML93 or :3ML9;style chemicals stick;color identity;select .A:770 or .A:772 or .A:780 or .A:800 or .A:802 or .A:807 or .A:810 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:856 or .A:858 or .A:859 or .A:922 or .A:930 or .A:932 or .A:933; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG770
3.463
MET772
3.601
TRP780
3.995
ILE800
3.644
LYS802
2.813
LEU807
3.909
ASP810
3.238
TYR836
3.616
ILE848
3.865
GLU849
2.901
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| Ligand Name: INK128 | Ligand Info | |||||
| Structure Description | Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine | PDB:6GVF | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [4] |
| PDB Sequence |
NREEKILNRE
116 IGFAIGMPVC126 EFDMVKDPEV136 QDFRRNILNV146 CKEAVDLRDL156 NSPHSRAMYV 166 YPPNVESSPE176 LPKHIYNKLD186 KGQIIVVIWV196 IVSPNNDKQK206 YTLKINHDCV 216 PEQVIAEAIR226 KKTRSMLLSS236 EQLKLCVLEY246 QGKYILKVCG256 CDEYFLEKYP 266 LSQYKYIRSC276 IMLGRMPNLM286 LMAKESLYSQ296 LPMDCFTMPS306 YSRRTKSLWV 329 INSALRIKIL339 CATYVNVNIR349 DIDKIYVRTG359 IYHGGEPLCD369 NVNTQRVPCS 379 NPRWNEWLNY389 DIYIPDLPRA399 ARLCLSICSV409 KGRKGAKEEH419 CPLAWGNINL 429 FDYTDTLVSG439 KMALNLWPVP449 HGLEDLLNPI459 GVTGSNPNKE469 TPCLELEFDW 479 FSSVVKFPDM489 SVIEEHANWS499 VSYSHAGLSN515 RLARDNELRE525 NDKEQLKAIS 535 TRDPLSEITE545 QEKDFLWSHR555 HYCVTIPEIL565 PKLLLSVKWN575 SRDEVAQMYC 585 LVKDWPPIKP595 EQAMELLDCN605 YPDPMVRGFA615 VRCLEKYLTD625 DKLSQYLIQL 635 VQVLKYEQYL645 DNLLVRFLLK655 KALTNQRIGH665 FFFWHLKSEM675 HNKTVSQRFG 685 LLLESYCRAC695 GMYLKHLNRQ705 VEAMEKLINL715 TDILKQEKKD725 ETQKVQMKFL 735 VEQMRRPDFM745 DALQGFLSPL755 NPAHQLGNLR765 LEECRIMSSA775 KRPLWLNWEN 785 PDIMSELLFQ795 NNEIIFKNGD805 DLRQDMLTLQ815 IIRIMENIWQ825 NQGLDLRMLP 835 YGCLSIGDCV845 GLIEVVRNSH855 TIMQIQCNSH875 TLHQWLKDKN885 KGEIYDAAID 895 LFTRSCAGYC905 VATFILGIGD915 RHNSNIMVKD925 DGQLFHIDFG935 HFLDHKKRER 951 VPFVLTQDFL961 IVISKGAQEC971 TKTREFERFQ981 EMCYKAYLAI991 RQHANLFINL 1001 FSMMLGSGMP1011 ELQSFDDIAY1021 IRKTLALDKT1031 EQEALEYFMK1041 QMNDAHHGGW 1051
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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 .FE5 or .FE52 or .FE53 or :3FE5;style chemicals stick;color identity;select .A:770 or .A:772 or .A:780 or .A:800 or .A:802 or .A:807 or .A:810 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:856 or .A:919 or .A:922 or .A:932 or .A:933 or .A:934; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PI-103 | Ligand Info | |||||
| Structure Description | Crystal Structure of p110alpha complexed with niSH2 of p85alpha and PI-103 | PDB:4L23 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [5] |
| PDB Sequence |
GELWGIHLMP
17 PRILVECLLP27 NGMIVTLECL37 REATLITIKH47 ELFKEARKYP57 LHQLLQDESS 67 YIFVSVTQEA77 EREEFFDETR87 RLCDLRLFQP97 FLKVIEPVGN107 REEKILNREI 117 GFAIGMPVCE127 FDMVKDPEVQ137 DFRRNILNVC147 KEAVDLRDLN157 SPHSRAMYVY 167 PPNVESSPEL177 PKHIYNKLDK187 GQIIVVIWVI197 VSPNNDKQKY207 TLKINHDCVP 217 EQVIAEAIRK227 LLSSEQLKLC242 VLEYQGKYIL252 KVCGCDEYFL262 EKYPLSQYKY 272 IRSCIMLGRM282 PNLMLMAKES292 LYSQLPMDCF302 TMPSYSGETS323 TKSLWVINSA 333 LRIKILCATY343 VNVNIRDIDK353 IYVRTGIYHG363 GEPLCDNVNT373 QRVPCSNPRW 383 NEWLNYDIYI393 PDLPRAARLC403 LSICSVKGAK416 EEHCPLAWGN426 INLFDYTDTL 436 VSGKMALNLW446 PVPHGLEDLL456 NPIGVTGSNP466 NKETPCLELE476 FDWFSSVVKF 486 PDMSVIEEHA496 NWSVSREANR516 LARDNELREN526 DKEQLKAIST536 RDPLSEITEQ 546 EKDFLWSHRH556 YCVTIPEILP566 KLLLSVKWNS576 RDEVAQMYCL586 VKDWPPIKPE 596 QAMELLDCNY606 PDPMVRGFAV616 RCLEKYLTDD626 KLSQYLIQLV636 QVLKYEQYLD 646 NLLVRFLLKK656 ALTNQRIGHF666 FFWHLKSEMH676 NKTVSQRFGL686 LLESYCRACG 696 MYLKHLNRQV706 EAMEKLINLT716 DILKQEKKDE726 TQKVQMKFLV736 EQMRRPDFMD 746 ALQGFLSPLN756 PAHQLGNLRL766 EECRIMSSAK776 RPLWLNWENP786 DIMSELLFQN 796 NEIIFKNGDD806 LRQDMLTLQI816 IRIMENIWQN826 QGLDLRMLPY836 GCLSIGDCVG 846 LIEVVRNSHT856 IMQIQCKNSH875 TLHQWLKDKN885 KGEIYDAAID895 LFTRSCAGYC 905 VATFILGIGD915 RHNSNIMVKD925 DGQLFHIDFG935 HFLDHKKKKF945 GYKRERVPFV 955 LTQDFLIVIS965 KGAQECTKTR975 EFERFQEMCY985 KAYLAIRQHA995 NLFINLFSMM 1005 LGSGMPELQS1015 FDDIAYIRKT1025 LALDKTEQEA1035 LEYFMKQMND1045 AHHGGWTTKM 1055 DWIF
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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 .X6K or .X6K2 or .X6K3 or :3X6K;style chemicals stick;color identity;select .A:772 or .A:780 or .A:800 or .A:802 or .A:807 or .A:810 or .A:814 or .A:836 or .A:838 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:856 or .A:859 or .A:922 or .A:930 or .A:932 or .A:933 or .A:934; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET772
3.674
TRP780
4.318
ILE800
4.189
LYS802
3.778
LEU807
3.904
ASP810
2.391
LEU814
4.667
TYR836
2.972
CYS838
4.809
ILE848
3.525
GLU849
3.194
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| Ligand Name: Wortmannin | Ligand Info | |||||
| Structure Description | Crystal structure of p110alpha H1047R mutant in complex with niSH2 of p85alpha and the drug wortmannin | PDB:3HHM | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [6] |
| PDB Sequence |
SYYHHHHHHD
-18 YPSSGELWGI13 HLMPPRILVE23 CLLPNGMIVT33 LECLREATLI43 TIKHELFKEA 53 RKYPLHQLLQ63 DESSYIFVSV73 TQEAEREEFF83 DETRRLCDLR93 LFQPFLKVIE 103 PVGNREEKIL113 NREIGFAIGM123 PVCEFDMVKD133 PEVQDFRRNI143 LNVCKEAVDL 153 RDLNSPHSRA163 MYVYPPNVES173 SPELPKHIYN183 KLDKGQIIVV193 IWVIVSPNND 203 KQKYTLKINH213 DCVPEQVIAE223 AIRKKTRSML233 LSSEQLKLCV243 LEYQGKYILK 253 VCGCDEYFLE263 KYPLSQYKYI273 RSCIMLGRMP283 NLMLMAKESL293 YSQLPMDCFT 303 MPSYSRETST324 KSLWVINSAL334 RIKILCATYV344 NVNIRDIDKI354 YVRTGIYHGG 364 EPLCDNVNTQ374 RVPCSNPRWN384 EWLNYDIYIP394 DLPRAARLCL404 SICSVKGRKP 421 LAWGNINLFD431 YTDTLVSGKM441 ALNLWPVPHG451 LEDLLNPIGV461 TGSNPNKETP 471 CLELEFDWFS481 SVVKFPDMSV491 IEEHANWSVS501 REAGFSYSHA511 GLSNRRENDK 528 EQLKAISTRD538 PLSEITEQEK548 DFLWSHRHYC558 VTIPEILPKL568 LLSVKWNSRD 578 EVAQMYCLVK588 DWPPIKPEQA598 MELLDCNYPD608 PMVRGFAVRC618 LEKYLTDDKL 628 SQYLIQLVQV638 LKYEQYLDNL648 LVRFLLKKAL658 TNQRIGHFFF668 WHLKSEMHNK 678 TVSQRFGLLL688 ESYCRACGMY698 LKHLNRQVEA708 MEKLINLTDI718 LKQEKKDETQ 728 KVQMKFLVEQ738 MRRPDFMDAL748 QGFLSPLNPA758 HQLGNLRLEE768 CRIMSSAKRP 778 LWLNWENPDI788 MSELLFQNNE798 IIFKNGDDLR808 QDMLTLQIIR818 IMENIWQNQG 828 LDLRMLPYGC838 LSIGDCVGLI848 EVVRNSHTIM858 QIQCKGGLKG868 ALQFNSHTLH 878 QWLKDKNKGE888 IYDAAIDLFT898 RSCAGYCVAT908 FILGIGDRHN918 SNIMVKDDGQ 928 LFHIDFGHFL938 DHPFVLTQDF960 LIVISKGAQE970 CTKTREFERF980 QEMCYKAYLA 990 IRQHANLFIN1000 LFSMMLGSGM1010 PELQSFDDIA1020 YIRKTLALDK1030 TEQEALEYFM 1040 KQMNDARHGG1050 WTTKMDWIFH1060 TI
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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 .KWT or .KWT2 or .KWT3 or :3KWT;style chemicals stick;color identity;select .A:772 or .A:774 or .A:776 or .A:778 or .A:780 or .A:800 or .A:802 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:856 or .A:859 or .A:919 or .A:922 or .A:930 or .A:932 or .A:933; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET772
3.745
SER774
3.543
LYS776
3.399
PRO778
3.696
TRP780
3.387
ILE800
3.682
LYS802
2.599
TYR836
3.620
ILE848
3.703
GLU849
3.589
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| Ligand Name: Catechol | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragments 5 and 21 | PDB:5SWG | ||||
| Method | X-ray diffraction | Resolution | 3.11 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPMPPRPS6 SGELWGIHLM16 PPRILVECLL26 PNGMIVTLEC36 LREATLITIK 46 HELFKEARKY56 PLHQLLQDES66 SYIFVSVTQE76 AEREEFFDET86 RRLCDLRLFQ 96 PFLKVIEPVG106 NREEKILNRE116 IGFAIGMPVC126 EFDMVKDPEV136 QDFRRNILNV 146 CKEAVDLRDL156 NSPHSRAMYV166 YPPNVESSPE176 LPKHIYNKLD186 KGQIIVVIWV 196 IVSPNNDKQK206 YTLKINHDCV216 PEQVIAEAIR226 KKTRSMLLSS236 EQLKLCVLEY 246 QGKYILKVCG256 CDEYFLEKYP266 LSQYKYIRSC276 IMLGRMPNLM286 LMAKESLYSQ 296 LPMDCFTMPS306 YSTSTKSLWV329 INSALRIKIL339 CATYVNVNIR349 DIDKIYVRTG 359 IYHGGEPLCD369 NVNTQRVPCS379 NPRWNEWLNY389 DIYIPDLPRA399 ARLCLSICSV 409 EEHCPLAWGN426 INLFDYTDTL436 VSGKMALNLW446 PVPHGLEDLL456 NPIGVTGSNP 466 NKETPCLELE476 FDWFSSVVKF486 PDMSVIEEHA496 NWSVSREAGF506 SYSHAGLSND 520 NELRENDKEQ530 LKAISTRDPL540 SEITEQEKDF550 LWSHRHYCVT560 IPEILPKLLL 570 SVKWNSRDEV580 AQMYCLVKDW590 PPIKPEQAME600 LLDCNYPDPM610 VRGFAVRCLE 620 KYLTDDKLSQ630 YLIQLVQVLK640 YEQYLDNLLV650 RFLLKKALTN660 QRIGHFFFWH 670 LKSEMHNKTV680 SQRFGLLLES690 YCRACGMYLK700 HLNRQVEAME710 KLINLTDILK 720 QEKKDETQKV730 QMKFLVEQMR740 RPDFMDALQG750 FLSPLNPAHQ760 LGNLRLEECR 770 IMSSAKRPLW780 LNWENPDIME791 LLFQNNEIIF801 KNGDDLRQDM811 LTLQIIRIME 821 NIWQNQGLDL831 RMLPYGCLSI841 GDCVGLIEVV851 RNSHTIMQIQ861 CKGGLKGALQ 871 FNSHTLHQWL881 KDKNKGEIYD891 AAIDLFTRSC901 AGYCVATFIL911 GIGDRHNSNI 921 MVKDDGQLFH931 IDFGHFLDHK941 KKKFGYKRER951 VPFVLTQDFL961 IVISKGAQEC 971 TKTREFERFQ981 EMCYKAYLAI991 RQHANLFINL1001 FSMMLGSGMP1011 ELQSFDDIAY 1021 IRKTLALDKT1031 EQEALEYFMK1041 QMNDAHHGGW1051 T
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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 .CAQ or .CAQ2 or .CAQ3 or :3CAQ;style chemicals stick;color identity;select .A:363 or .A:364 or .A:570 or .A:605; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: L-serine-O-phosphate | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragments 5 and 21 | PDB:5SWG | ||||
| Method | X-ray diffraction | Resolution | 3.11 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPMPPRPS6 SGELWGIHLM16 PPRILVECLL26 PNGMIVTLEC36 LREATLITIK 46 HELFKEARKY56 PLHQLLQDES66 SYIFVSVTQE76 AEREEFFDET86 RRLCDLRLFQ 96 PFLKVIEPVG106 NREEKILNRE116 IGFAIGMPVC126 EFDMVKDPEV136 QDFRRNILNV 146 CKEAVDLRDL156 NSPHSRAMYV166 YPPNVESSPE176 LPKHIYNKLD186 KGQIIVVIWV 196 IVSPNNDKQK206 YTLKINHDCV216 PEQVIAEAIR226 KKTRSMLLSS236 EQLKLCVLEY 246 QGKYILKVCG256 CDEYFLEKYP266 LSQYKYIRSC276 IMLGRMPNLM286 LMAKESLYSQ 296 LPMDCFTMPS306 YSTSTKSLWV329 INSALRIKIL339 CATYVNVNIR349 DIDKIYVRTG 359 IYHGGEPLCD369 NVNTQRVPCS379 NPRWNEWLNY389 DIYIPDLPRA399 ARLCLSICSV 409 EEHCPLAWGN426 INLFDYTDTL436 VSGKMALNLW446 PVPHGLEDLL456 NPIGVTGSNP 466 NKETPCLELE476 FDWFSSVVKF486 PDMSVIEEHA496 NWSVSREAGF506 SYSHAGLSND 520 NELRENDKEQ530 LKAISTRDPL540 SEITEQEKDF550 LWSHRHYCVT560 IPEILPKLLL 570 SVKWNSRDEV580 AQMYCLVKDW590 PPIKPEQAME600 LLDCNYPDPM610 VRGFAVRCLE 620 KYLTDDKLSQ630 YLIQLVQVLK640 YEQYLDNLLV650 RFLLKKALTN660 QRIGHFFFWH 670 LKSEMHNKTV680 SQRFGLLLES690 YCRACGMYLK700 HLNRQVEAME710 KLINLTDILK 720 QEKKDETQKV730 QMKFLVEQMR740 RPDFMDALQG750 FLSPLNPAHQ760 LGNLRLEECR 770 IMSSAKRPLW780 LNWENPDIME791 LLFQNNEIIF801 KNGDDLRQDM811 LTLQIIRIME 821 NIWQNQGLDL831 RMLPYGCLSI841 GDCVGLIEVV851 RNSHTIMQIQ861 CKGGLKGALQ 871 FNSHTLHQWL881 KDKNKGEIYD891 AAIDLFTRSC901 AGYCVATFIL911 GIGDRHNSNI 921 MVKDDGQLFH931 IDFGHFLDHK941 KKKFGYKRER951 VPFVLTQDFL961 IVISKGAQEC 971 TKTREFERFQ981 EMCYKAYLAI991 RQHANLFINL1001 FSMMLGSGMP1011 ELQSFDDIAY 1021 IRKTLALDKT1031 EQEALEYFMK1041 QMNDAHHGGW1051 T
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:256 or .A:785 or .A:786 or .A:787 or .A:788 or .A:789 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795; 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: 2-amino-4,6-dimethylpyridine | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragment 14 | PDB:5SX9 | ||||
| Method | X-ray diffraction | Resolution | 3.52 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPTQGAMG-1 SMPPRPSSGE9 LWGIHLMPPR19 ILVECLLPNG29 MIVTLECLRE 39 ATLITIKHEL49 FKEARKYPLH59 QLLQDESSYI69 FVSVTQEAER79 EEFFDETRRL 89 CDLRLFQPFL99 KVIEPVGNRE109 EKILNREIGF119 AIGMPVCEFD129 MVKDPEVQDF 139 RRNILNVCKE149 AVDLRDLNSP159 HSRAMYVYPP169 NVESSPELPK179 HIYNKLDKGQ 189 IIVVIWVIVS199 PNNDKQKYTL209 KINHDCVPEQ219 VIAEAIRKKT229 RSMLLSSEQL 239 KLCVLEYQGK249 YILKVCGCDE259 YFLEKYPLSQ269 YKYIRSCIML279 GRMPNLMLMA 289 KESLYSQLPM299 DCFTMPSYST324 KSLWVINSAL334 RIKILCATYV344 NVNIRDIDKI 354 YVRTGIYHGG364 EPLCDNVNTQ374 RVPCSNPRWN384 EWLNYDIYIP394 DLPRAARLCL 404 SICSVHCPLA423 WGNINLFDYT433 DTLVSGKMAL443 NLWPVPHGLE453 DLLNPIGVTG 463 SNPNKETPCL473 ELEFDWFSSV483 VKFPDMSVIE493 EHANWSVSRE503 AGFSYSHAGL 513 SNRLARDNEL523 RENDKEQLKA533 ISTRDPLSEI543 TEQEKDFLWS553 HRHYCVTIPE 563 ILPKLLLSVK573 WNSRDEVAQM583 YCLVKDWPPI593 KPEQAMELLD603 CNYPDPMVRG 613 FAVRCLEKYL623 TDDKLSQYLI633 QLVQVLKYEQ643 YLDNLLVRFL653 LKKALTNQRI 663 GHFFFWHLKS673 EMHNKTVSQR683 FGLLLESYCR693 ACGMYLKHLN703 RQVEAMEKLI 713 NLTDILKQEK723 KDETQKVQMK733 FLVEQMRRPD743 FMDALQGFLS753 PLNPAHQLGN 763 LRLEECRIMS773 SAKRPLWLNW783 ENPDIMELLF794 QNNEIIFKNG804 DDLRQDMLTL 814 QIIRIMENIW824 QNQGLDLRML834 PYGCLSIGDC844 VGLIEVVRNS854 HTIMQIQCKG 864 GLKGAFNSHT876 LHQWLKDKNK886 GEIYDAAIDL896 FTRSCAGYCV906 ATFILGIGDR 916 HNSNIMVKDD926 GQLFHIDFGH936 FLDHKKKKKR949 ERVPFVLTQD959 FLIVISKGAQ 969 ECTKTREFER979 FQEMCYKAYL989 AIRQHANLFI999 NLFSMMLGSG1009 MPELQSFDDI 1019 AYIRKTLALD1029 KTEQEALEYF1039 MKQMNDAHHG1049 GWTT
|
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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 .71L or .71L2 or .71L3 or :371L;style chemicals stick;color identity;select .A:364 or .A:542 or .A:605 or .A:1016; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: CNX-1351 | Ligand Info | |||||
| Structure Description | Discovery of a potent and isoform-selective targeted covalent inhibitor of the lipid kinase PI3Kalpha | PDB:3ZIM | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [7] |
| PDB Sequence |
NREEKILNRE
116 IGFAIGMPVC126 EFDMVKDPEV136 QDFRRNILNV146 CKEAVDLRDL156 NSPHSRAMYV 166 YPPNVESSPE176 LPKHIYNKLD186 KGQIIVVIWV196 IVSPNNDKQK206 YTLKINHDCV 216 PEQVIAEAIR226 KKTRSMLEYQ247 GKYILKVCGC257 DEYFLEKYPL267 SQYKYIRSCI 277 MLGRMPNLML287 MAKESLYSQL297 PMDCFTMPSY307 SRKSLWVINS332 ALRIKILCAT 342 YVNVNDKIYV356 RTGIYHGGEP366 LCDNVNTQRV376 PCSNPRWNEW386 LNYDIYIPDL 396 PRAARLCLSI406 CSHCPLAWGN426 INLFDYTDTL436 VSGKMALNLW446 PVPHGLEDLL 456 NPIGVTGSNP466 NKETPCLELE476 FDWFSSVVKF486 PDMSVIEEHA496 NWSVSREAGF 506 SYSHAGLSNR516 LARDNELREN526 DKEQLKAIST536 RDPLSEITEQ546 EKDFLWSHRH 556 YCVTIPEILP566 KLLLSVKWNS576 RDEVAQMYCL586 VKDWPPIKPE596 QAMELLDCNY 606 PDPMVRGFAV616 RCLEKYLTDD626 KLSQYLIQLV636 QVLKYEQYLD646 NLLVRFLLKK 656 ALTNQRIGHF666 FFWHLKSEMH676 NKTVSQRFGL686 LLESYCRACG696 MYLKHLNRQV 706 EAMEKLINLT716 DILKQEKKDE726 TQKVQMKFLV736 EQMRRPDFMD746 ALQGFLSPLN 756 PAHQLGNLRL766 EECRIMSSAK776 RPLWLNWENP786 DIMSELLFQN796 NEIIFKNGDD 806 LRQDMLTLQI816 IRIMENIWQN826 QGLDLRMLPY836 GCLSIGDCVG846 LIEVVRNSHT 856 IMQIQCKGGL866 KGALQFNSHT876 LHQWLKDKNK886 GEIYDAAIDL896 FTRSCAGYCV 906 ATFILGIGDR916 HNSNIMVKDD926 GQLFHIDFGH936 FLDRERVPFV955 LTQDFLIVIS 965 CTKTREFERF980 QEMCYKAYLA990 IRQHANLFIN1000 LFSMMLGSGM1010 PELQSFDDIA 1020 YIRKTLALDK1030 TEQEALEYFM1040 KQMNDA
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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 .KKR or .KKR2 or .KKR3 or :3KKR;style chemicals stick;color identity;select .A:772 or .A:780 or .A:800 or .A:802 or .A:807 or .A:810 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:856 or .A:858 or .A:859 or .A:862 or .A:871 or .A:919 or .A:922 or .A:930 or .A:932 or .A:933 or .A:934; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET772
3.260
TRP780
3.957
ILE800
3.464
LYS802
3.658
LEU807
4.120
ASP810
3.072
TYR836
2.702
ILE848
3.402
GLU849
3.245
VAL850
3.540
VAL851
2.915
SER854
3.453
|
|||||
| Ligand Name: 3-Amino-5-[4-(Morpholin-4-Yl)pyrido[3',2':4,5]furo[3,2-D]pyrimidin-2-Yl]phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of p110alpha complexed with niSH2 of p85alpha and compound 9d | PDB:4L2Y | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [5] |
| PDB Sequence |
GELWGIHLMP
17 PRILVECLLP27 NGMIVTLECL37 REATLITIKH47 ELFKEARKYP57 LHQLLQDESS 67 YIFVSVTQEA77 EREEFFDETR87 RLCDLRLFQP97 FLKVIEPVGN107 REEKILNREI 117 GFAIGMPVCE127 FDMVKDPEVQ137 DFRRNILNVC147 KEAVDLRDLN157 SPHSRAMYVY 167 PPNVESSPEL177 PKHIYNKLDK187 GQIIVVIWVI197 VSPNNDKQKY207 TLKINHDCVP 217 EQVIAEAIRK227 QLKLCVLEYQ247 GKYILKVCGC257 DEYFLEKYPL267 SQYKYIRSCI 277 MLGRMPNLML287 MAKESLYSQL297 PMDCFTMPSY307 STKSLWVINS332 ALRIKILCAT 342 YVNVNIRDID352 KIYVRTGIYH362 GGEPLCDNVN372 TQRVPCSNPR382 WNEWLNYDIY 392 IPDLPRAARL402 CLSICSVKGA415 KEEHCPLAWG425 NINLFDYTDT435 LVSGKMALNL 445 WPVPHGLEDL455 LNPIGVTGSN465 PNKETPCLEL475 EFDWFSSVVK485 FPDMSVIEEH 495 ANWSVSRDNE522 LRENDKEQLK532 AISTRDPLSE542 ITEQEKDFLW552 SHRHYCVTIP 562 EILPKLLLSV572 KWNSRDEVAQ582 MYCLVKDWPP592 IKPEQAMELL602 DCNYPDPMVR 612 GFAVRCLEKY622 LTDDKLSQYL632 IQLVQVLKYE642 QYLDNLLVRF652 LLKKALTNQR 662 IGHFFFWHLK672 SEMHNKTVSQ682 RFGLLLESYC692 RACGMYLKHL702 NRQVEAMEKL 712 INLTDILKQE722 KKDETQKVQM732 KFLVEQMRRP742 DFMDALQGFL752 SPLNPAHQLG 762 NLRLEECRIM772 SSAKRPLWLN782 WENPDIMSEL792 LFQNNEIIFK802 NGDDLRQDML 812 TLQIIRIMEN822 IWQNQGLDLR832 MLPYGCLSIG842 DCVGLIEVVR852 NSHTIMQIQC 862 NSHTLHQWLK882 DKNKGEIYDA892 AIDLFTRSCA902 GYCVATFILG912 IGDRHNSNIM 922 VKDDGQLFHI932 DFGHFLDHKK942 KKFGYKRERV952 PFVLTQDFLI962 VISKGAQECT 972 KTREFERFQE982 MCYKAYLAIR992 QHANLFINLF1002 SMMLGSGMPE1012 LQSFDDIAYI 1022 RKTLALDKTE1032 QEALEYFMKQ1042 MNDAHHGGWT1052 T
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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 .XXK or .XXK2 or .XXK3 or :3XXK;style chemicals stick;color identity;select .A:772 or .A:780 or .A:800 or .A:802 or .A:805 or .A:807 or .A:810 or .A:814 or .A:836 or .A:838 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:856 or .A:859 or .A:922 or .A:930 or .A:932 or .A:933 or .A:934; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET772
3.879
TRP780
4.114
ILE800
3.784
LYS802
3.293
ASP805
4.109
LEU807
3.743
ASP810
2.551
LEU814
4.552
TYR836
2.869
CYS838
4.855
ILE848
3.721
|
|||||
| Ligand Name: Methyl {2-[4-(2-Chlorophenyl)-4h-1,2,4-Triazol-3-Yl]-4,5-Dihydrothieno[3,2-D][1]benzoxepin-8-Yl}carbamate | Ligand Info | |||||
| Structure Description | p110alpha/p85alpha with compound 5 | PDB:5DXH | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [8] |
| PDB Sequence |
PPRPSSGELW
11 GIHLMPPRIL21 VECLLPNGMI31 VTLECLREAT41 LITIKHELFK51 EARKYPLHQL 61 LQDESSYIFV71 SVTQEAEREE81 FFDETRRLCD91 LRLFQPFLKV101 IEPVGNREEK 111 ILNREIGFAI121 GMPVCEFDMV131 KDPEVQDFRR141 NILNVCKEAV151 DLRDLNSPHS 161 RAMYVYPPNV171 ESSPELPKHI181 YNKLDKGQII191 VVIWVIVSPN201 NDKQKYTLKI 211 NHDCVPEQVI221 AEAIRKKTRS231 MLLSSEQLKL241 CVLEYQGKYI251 LKVCGCDEYF 261 LEKYPLSQYK271 YIRSCIMLGR281 MPNLMLMAKE291 SLYSQLPMDC301 FTMPSSTKSL 327 WVINSALRIK337 ILCATYVNVN347 IRDIDKIYVR357 TGIYHGGEPL367 CDNVNTQRVP 377 CSNPRWNEWL387 NYDIYIPDLP397 RAARLCLSIC407 SVKEHCPLAW424 GNINLFDYTD 434 TLVSGKMALN444 LWPVPHGLED454 LLNPIGVTGS464 NPNKETPCLE474 LEFDWFSSVV 484 KFPDMSVIEE494 HANWSLREND527 KEQLKAISTR537 DPLSEITEQE547 KDFLWSHRHY 557 CVTIPEILPK567 LLLSVKWNSR577 DEVAQMYCLV587 KDWPPIKPEQ597 AMELLDCNYP 607 DPMVRGFAVR617 CLEKYLTDDK627 LSQYLIQLVQ637 VLKYEQYLDN647 LLVRFLLKKA 657 LTNQRIGHFF667 FWHLKSEMHN677 KTVSQRFGLL687 LESYCRACGM697 YLKHLNRQVE 707 AMEKLINLTD717 ILKQEKKDET727 QKVQMKFLVE737 QMRRPDFMDA747 LQGFLSPLNP 757 AHQLGNLRLE767 ECRIMSSAKR777 PLWLNWENPD787 IMSELLFQNN797 EIIFKNGDDL 807 RQDMLTLQII817 RIMENIWQNQ827 GLDLRMLPYG837 CLSIGDCVGL847 IEVVRNSHTI 857 MQIQCKALQF872 NSHTLHQWLK882 DKNKGEIYDA892 AIDLFTRSCA902 GYCVATFILG 912 IGDRHNSNIM922 VKDDGQLFHI932 DFGHRVPFVL956 TQDFLIVISK966 GAQECTKTRE 976 FERFQEMCYK986 AYLAIRQHAN996 LFINLFSMML1006 GSGMPELQSF1016 DDIAYIRKTL 1026 ALDKTEQEAL1036 EYFMKQMNDA1046 KMDWIFHTI
|
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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 .5H2 or .5H22 or .5H23 or :35H2;style chemicals stick;color identity;select .A:772 or .A:774 or .A:778 or .A:780 or .A:800 or .A:802 or .A:810 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:853 or .A:854 or .A:855 or .A:859 or .A:922 or .A:930 or .A:932 or .A:933; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET772
3.748
SER774
4.179
PRO778
4.360
TRP780
3.825
ILE800
3.444
LYS802
3.748
ASP810
3.898
TYR836
3.778
ILE848
3.537
GLU849
3.594
|
|||||
| Ligand Name: N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of a novel tetrahydropyrazolo[1,5-a]pyrazine in an engineered PI3K alpha | PDB:4WAF | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | Yes | [9] |
| PDB Sequence |
PPRPSSGELW
11 GIHLMPPRIL21 VECLLPNGMI31 VTLECLREAT41 LITIKHELFK51 EARKYPLHQL 61 LQDESSYIFV71 SVTQEAEREE81 FFDETRRLCD91 LRLFQPFLKV101 IEPVGNREEK 111 ILNREIGFAI121 GMPVCEFDMV131 KDPEVQDFRR141 NILNVCKEAV151 DLRDLNSPHS 161 RAMYVYPPNV171 ESSPELPKHI181 YNKLDKGQII191 VVIWVIVSPN201 NDKQKYTLKI 211 NHDCVPEQVI221 AEAIRKKTRL234 SSEQLKLCVL244 EYQGKYILKV254 CGCDEYFLEK 264 YPLSQYKYIR274 SCIMLGRMPN284 LMLMAKESLY294 SQLPMDCFTM304 PSYSRRISST 324 KSLWVINSAL334 RIKILCATYV344 NVNIRDIDKI354 YVRTGIYHGG364 EPLCDNVNTQ 374 RVPCSNPRWN384 EWLNYDIYIP394 DLPRAARLCL404 SICSVKGRKG414 AKEEHCPLAW 424 GNINLFDYTD434 TLVSGKMALN444 LWPVPHGLED454 LLNPIGVTGS464 NPNKETPCLE 474 LEFDWFSSVV484 KFPDMSVIEE494 HANWSVREND527 KEQLKAISTR537 DPLSEITEQE 547 KDFLWSHRHY557 CVTIPEILPK567 LLLSVKWNSR577 DEVAQMYCLV587 KDWPPIKPEQ 597 AMELLDCNYP607 DPMVRGFAVR617 CLEKYLTDDK627 LSQYLIQLVQ637 VLKYEQYLDN 647 LLVRFLLKKA657 LTNQRIGHFF667 FWHLKSEMHN677 KTVSQRFGLL687 LESYCRACGM 697 YLKHLNRQVE707 AMEKLINLTD717 ILKQEKKDET727 QKVQMKFLVE737 QMRRPDFMDA 747 LQGFLSPLNP757 AHQLGNLRLE767 ECRIMSSAKR777 PLWLNWENPD787 IMSELLFQNN 797 EIMFKNGDDL807 RQDMLTLQII817 RIMENIWQNQ827 GLDLRMLPYG837 CLSIGDCVGL 847 IEVVRNSHTI857 MQIQCKGFNS874 HTLHQWLKDK884 NKGEIYDAAI894 DLFTRSCAGY 904 CVATFILGIG914 DRHNSNIMVK924 DDGQLVHIDF934 GHFLDHKKKK944 FGYKRERVPF 954 VLTQDFLIVI964 SKGAQECTKT974 REFERFQEMC984 YKAYLAIRQH994 ANLFINLFSM 1004 MLGSGMPELQ1014 SFDDIAYIRK1024 TLALDKTEQE1034 ALEYFMKQMN1044 DAHHGGWTTK 1054 MDWIFHT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3K6 or .3K62 or .3K63 or :33K6;style chemicals stick;color identity;select .A:772 or .A:780 or .A:800 or .A:802 or .A:807 or .A:810 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:855 or .A:856 or .A:859 or .A:922 or .A:932 or .A:933; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Nvp-clr457 | Ligand Info | |||||
| Structure Description | PI3K alpha in complex with an inhibitor | PDB:7TZ7 | ||||
| Method | X-ray diffraction | Resolution | 2.41 Å | Mutation | Yes | [10] |
| PDB Sequence |
PPRPSSGELW
11 GIHLMPPRIL21 VECLLPNGMI31 VTLECLREAT41 LITIKHELFK51 EARKYPLHQL 61 LQDESSYIFV71 SVTQEAEREE81 FFDETRRLCD91 LRLFQPFLKV101 IEPVGNREEK 111 ILNREIGFAI121 GMPVCEFDMV131 KDPEVQDFRR141 NILNVCKEAV151 DLRDLNSPHS 161 RAMYVYPPNV171 ESSPELPKHI181 YNKLDKIIVV193 IWVIVSPNND203 KQKYTLKINH 213 DCVPEQVIAE223 AIRKKKVCGC257 DEYFLEKYPL267 SQYKYIRSCI277 MLGRMPNLML 287 MAKESLYSQL297 PMDCFTMPSY307 SRRISTKSLW328 VINSALRIKI338 LCATYVNVNI 348 RDIDKIYVRT358 GIYHGGEPLC368 DNVNTQRVPC378 SNPRWNEWLN388 YDIYIPDLPR 398 AARLCLSICS408 VKGRKGAKEE418 HCPLAWGNIN428 LFDYTDTLVS438 GKMALNLWPV 448 PHGLEDLLNP458 IGVTGSNPNK468 ETPCLELEFD478 WFSSVVKFPD488 MSVIEEHANW 498 SVSNELREND527 KEQLKAISTR537 DPLSEITEQE547 KDFLWSHRHY557 CVTIPEILPK 567 LLLSVKWNSR577 DEVAQMYCLV587 KDWPPIKPEQ597 AMELLDCNYP607 DPMVRGFAVR 617 CLEKYLTDDK627 LSQYLIQLVQ637 VLKYEQYLDN647 LLVRFLLKKA657 LTNQRIGHFF 667 FWHLKSEMHN677 KTVSQRFGLL687 LESYCRACGM697 YLKHLNRQVE707 AMEKLINLTD 717 ILKQEKKDET727 QKVQMKFLVE737 QMRRPDFMDA747 LQGFLSPLNP757 AHQLGNLRLE 767 ECRIMSSAKR777 PLWLNWENPD787 IMSELLFQNN797 EIIFKNGDDL807 RQDMLTLQII 817 RIMENIWQNQ827 GLDLRMLPYG837 CLSIGDCVGL847 IEVVRNSHTI857 MQIQCKQFNS 874 HTLHQWLKDK884 NKGEIYDAAI894 DLFTRSCAGY904 CVATFILGIG914 DRHNSNIMVK 924 DDGQLFHIDF934 GHFLDHKKKK944 FGYKRERVPF954 VLTQDFLIVI964 SKGAQECTKT 974 REFERFQEMC984 YKAYLAIRQH994 ANLFINLFSM1004 MLGSGMPELQ1014 SFDDIAYIRK 1024 TLALDKTEQE1034 ALEYFMKQMN1044 DAHHGGWT
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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 .KVJ or .KVJ2 or .KVJ3 or :3KVJ;style chemicals stick;color identity;select .A:772 or .A:778 or .A:780 or .A:800 or .A:802 or .A:807 or .A:810 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:856 or .A:859 or .A:922 or .A:930 or .A:932 or .A:933; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 4-{4-[1-(Cyclopropylsulfonyl)cyclopropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl}-1H-indole | Ligand Info | |||||
| Structure Description | The co-structure of (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine and a rationally designed PI3K-alpha mutant that mimics ATR | PDB:5UK8 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [11] |
| PDB Sequence |
PPRPSSGELW
11 GIHLMPPRIL21 VECLLPNGMI31 VTLECLREAT41 LITIKHELFK51 EARKYPLHQL 61 LQDESSYIFV71 SVTQEAEREE81 FFDETRRLCD91 LRLFQPFLKV101 IEPVGNREEK 111 ILNREIGFAI121 GMPVCEFDMV131 KDPEVQDFRR141 NILNVCKEAV151 DLRDLNSPHS 161 RAMYVYPPNV171 ESSPELPKHI181 YNKLDKGQII191 VVIWVIVSPN201 NDKQKYTLKI 211 NHDCVPEQVI221 AEAIRKKTRQ238 LKLCVLEYQG248 KYILKVCGCD258 EYFLEKYPLS 268 QYKYIRSCIM278 LGRMPNLMLM288 AKESLYSQLP298 MDCFTMPSYS308 RRISTSTKSL 327 WVINSALRIK337 ILCATYVNVN347 IRDIDKIYVR357 TGIYHGGEPL367 CDNVNTQRVP 377 CSNPRWNEWL387 NYDIYIPDLP397 RAARLCLSIC407 SVKGRKGAKE417 EHCPLAWGNI 427 NLFDYTDTLV437 SGKMALNLWP447 VPHGLEDLLN457 PIGVTGSNPN467 KETPCLELEF 477 DWFSSVVKFP487 DMSVIEEHAN497 WSRENDKEQL531 KAISTRDPLS541 EITEQEKDFL 551 WSHRHYCVTI561 PEILPKLLLS571 VKWNSRDEVA581 QMYCLVKDWP591 PIKPEQAMEL 601 LDCNYPDPMV611 RGFAVRCLEK621 YLTDDKLSQY631 LIQLVQVLKY641 EQYLDNLLVR 651 FLLKKALTNQ661 RIGHFFFWHL671 KSEMHNKTVS681 QRFGLLLESY691 CRACGMYLKH 701 LNRQVEAMEK711 LINLTDILKQ721 EKKDETQKVQ731 MKFLVEQMRR741 PDFMDALQGF 751 LSPLNPAHQL761 GNLRLEECEI771 MSSAKRPLKL781 NWENPDIMSE791 LLFQNNIIMF 801 KNGDDLRQDM811 LTLQIIRIME821 NIWQNQGLDL831 RMLPYGCLSI841 GDCVGLIEWV 851 RNSHTIMQIQ861 CKFNSHTLHQ879 WLKDKNKGEI889 YDAAIDLFTR899 SCAGYCVATF 909 ILGIGDRHNS919 NIMVKDDGQL929 VHIDFGHFLD939 HKKKKFGYKR949 ERVPFVLTQD 959 FLIVISKGAQ969 ECTKTREFER979 FQEMCYKAYL989 AIRQHANLFI999 NLFSMMLGSG 1009 MPELQSFDDI1019 AYIRKTLALD1029 KTEQEALEYF1039 MKQMNDAHHG1049 GWTTKMDW |
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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 .8DV or .8DV2 or .8DV3 or :38DV;style chemicals stick;color identity;select .A:772 or .A:774 or .A:778 or .A:800 or .A:802 or .A:807 or .A:810 or .A:814 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:856 or .A:859 or .A:919 or .A:922 or .A:930 or .A:932 or .A:933 or .A:934; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET772
3.752
SER774
3.312
PRO778
3.560
MET800
3.708
LYS802
3.327
LEU807
4.390
ASP810
2.804
LEU814
4.769
TYR836
3.061
ILE848
3.586
GLU849
3.596
|
|||||
| Ligand Name: N-[6-[5-amino-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]acetamide | Ligand Info | |||||
| Structure Description | Discovery of imidazo[1,2-a]-pyridine inhibitors of pan-PI3 kinases that are efficacious in a mouse xenograft model | PDB:5FI4 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [12] |
| PDB Sequence |
PPRPSSGELW
11 GIHLMPPRIL21 VECLLPNGMI31 VTLECLREAT41 LITIKHELFK51 EARKYPLHQL 61 LQDESSYIFV71 SVTQEAEREE81 FFDETRRLCD91 LRLFQPFLKV101 IEPVGNREEK 111 ILNREIGFAI121 GMPVCEFDMV131 KDPEVQDFRR141 NILNVCKEAV151 DLRDLNSPHS 161 RAMYVYPPNV171 ESSPELPKHI181 YNKLDKGQII191 VVIWVIVSPN201 NDKQKYTLKI 211 NHDCVPEQVI221 AEAIRKKTRS231 SEQLKLCVLE245 YQGKYILKVC255 GCDEYFLEKY 265 PLSQYKYIRS275 CIMLGRMPNL285 MLMAKESLYS295 QLPMDCFTMP305 SYSRRISTKS 326 LWVINSALRI336 KILCATYVNV346 NIRDIDKIYV356 RTGIYHGGEP366 LCDNVNTQRV 376 PCSNPRWNEW386 LNYDIYIPDL396 PRAARLCLSI406 CSVKGRKGAK416 EEHCPLAWGN 426 INLFDYTDTL436 VSGKMALNLW446 PVPHGLEDLL456 NPIGVTGSNP466 NKETPCLELE 476 FDWFSSVVKF486 PDMSVIEERE525 NDKEQLKAIS535 TRDPLSEITE545 QEKDFLWSHR 555 HYCVTIPEIL565 PKLLLSVKWN575 SRDEVAQMYC585 LVKDWPPIKP595 EQAMELLDCN 605 YPDPMVRGFA615 VRCLEKYLTD625 DKLSQYLIQL635 VQVLKYEQYL645 DNLLVRFLLK 655 KALTNQRIGH665 FFFWHLKSEM675 HNKTVSQRFG685 LLLESYCRAC695 GMYLKHLNRQ 705 VEAMEKLINL715 TDILKQEKKD725 ETQKVQMKFL735 VEQMRRPDFM745 DALQGFLSPL 755 NPAHQLGNLR765 LEECRIMSSA775 KRPLWLNWEN785 PDIMSELLFQ795 NNEIIFKNGD 805 DLRQDMLTLQ815 IIRIMENIWQ825 NQGLDLRMLP835 YGCLSIGDCV845 GLIEVVRNSH 855 TIMQIQCQFN873 SHTLHQWLKD883 KNKGEIYDAA893 IDLFTRSCAG903 YCVATFILGI 913 GDRHNSNIMV923 KDDGQLFHID933 FGHFLDHKKK943 KFGYKRERVP953 FVLTQDFLIV 963 ISKGAQECTK973 TREFERFQEM983 CYKAYLAIRQ993 HANLFINLFS1003 MMLGSGMPEL 1013 QSFDDIAYIR1023 KTLALDKTEQ1033 EALEYFMKQM1043 NDAHHGGWTT1053 KMDWIFHTI |
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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 .5XV or .5XV2 or .5XV3 or :35XV;style chemicals stick;color identity;select .A:772 or .A:774 or .A:778 or .A:780 or .A:800 or .A:802 or .A:807 or .A:810 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:852 or .A:853 or .A:854 or .A:855 or .A:922 or .A:930 or .A:932 or .A:933 or .A:934; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET772
3.210
SER774
2.561
PRO778
3.485
TRP780
3.353
ILE800
3.295
LYS802
3.295
LEU807
4.560
ASP810
3.666
TYR836
2.573
ILE848
3.155
GLU849
3.015
|
|||||
| Ligand Name: (2s,3r)-N~1~-(8-Tert-Butyl-4,5-Dihydro[1,3]thiazolo[4,5-H]quinazolin-2-Yl)-3-Methylpyrrolidine-1,2-Dicarboxamide | Ligand Info | |||||
| Structure Description | Co-crystal Structure of Lipid Kinase PI3K alpha with a selective phosphatidylinositol-3 kinase alpha inhibitor | PDB:4ZOP | ||||
| Method | X-ray diffraction | Resolution | 2.62 Å | Mutation | Yes | [13] |
| PDB Sequence |
PPRPSSGELW
11 GIHLMPPRIL21 VECLLPNGMI31 VTLECLREAT41 LITIKHELFK51 EARKYPLHQL 61 LQDESSYIFV71 SVTQEAEREE81 FFDETRRLCD91 LRLFQPFLKV101 IEPVGNREEK 111 ILNREIGFAI121 GMPVCEFDMV131 KDPEVQDFRR141 NILNVCKEAV151 DLRDLNSPHS 161 RAMYVYPPNV171 ESSPELPKHI181 YNKLDKGQII191 VVIWVIVSPN201 NDKQKYTLKI 211 NHDCVPEQVI221 AEAIRKKYQG248 KYILKVCGCD258 EYFLEKYPLS268 QYKYIRSCIM 278 LGRMPNLMLM288 AKESLYSQLP298 MDCFTMPSYS308 RRISTASTKS326 LWVINSALRI 336 KILCATYVNV346 NIRDIDKIYV356 RTGIYHGGEP366 LCDNVNTQRV376 PCSNPRWNEW 386 LNYDIYIPDL396 PRAARLCLSI406 CSVKGRKGAK416 EEHCPLAWGN426 INLFDYTDTL 436 VSGKMALNLW446 PVPHGLEDLL456 NPIGVTGSNP466 NKETPCLELE476 FDWFSSVVKF 486 PDMSVIEEHA496 ENDKEQLKAI534 STRDPLSEIT544 EQEKDFLWSH554 RHYCVTIPEI 564 LPKLLLSVKW574 NSRDEVAQMY584 CLVKDWPPIK594 PEQAMELLDC604 NYPDPMVRGF 614 AVRCLEKYLT624 DDKLSQYLIQ634 LVQVLKYEQY644 LDNLLVRFLL654 KKALTNQRIG 664 HFFFWHLKSE674 MHNKTVSQRF684 GLLLESYCRA694 CGMYLKHLNR704 QVEAMEKLIN 714 LTDILKQEKK724 DETQKVQMKF734 LVEQMRRPDF744 MDALQGFLSP754 LNPAHQLGNL 764 RLEECRIMSS774 AKRPLWLNWE784 NPDIMSELLF794 QNNEIIFKNG804 DDLRQDMLTL 814 QIIRIMENIW824 QNQGLDLRML834 PYGCLSIGDC844 VGLIEVVRNS854 HTIMQIQCKG 864 FNSHTLHQWL881 KDKNKGEIYD891 AAIDLFTRSC901 AGYCVATFIL911 GIGDRHNSNI 921 MVKDDGQLFH931 IDFGHFLDHK941 KKKFGYKRER951 VPFVLTQDFL961 IVISKGAQEC 971 TKTREFERFQ981 EMCYKAYLAI991 RQHANLFINL1001 FSMMLGSGMP1011 ELQSFDDIAY 1021 IRKTLALDKT1031 EQEALEYFMK1041 QMNDAHHGGW1051 TTKMDWIFHT1061 |
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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 .4Q2 or .4Q22 or .4Q23 or :34Q2;style chemicals stick;color identity;select .A:770 or .A:772 or .A:774 or .A:778 or .A:780 or .A:798 or .A:800 or .A:802 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:852 or .A:853 or .A:854 or .A:855 or .A:856 or .A:859 or .A:922 or .A:930 or .A:932 or .A:933; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG770
3.719
MET772
2.955
SER774
3.669
PRO778
4.327
TRP780
3.199
GLU798
4.599
ILE800
3.469
LYS802
3.128
TYR836
2.732
ILE848
2.843
GLU849
2.667
VAL850
3.216
|
|||||
| Ligand Name: 3-Amino-6-(4-{[(2s)-1-(Dimethylamino)propan-2-Yl]sulfonyl}phenyl)-N-Phenylpyrazine-2-Carboxamide | Ligand Info | |||||
| Structure Description | The co-structure of 3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide and a rationally designed PI3K-alpha mutant that mimics ATR | PDB:5UL1 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | Yes | [11] |
| PDB Sequence |
PPRPSSGELW
11 GIHLMPPRIL21 VECLLPNGMI31 VTLECLREAT41 LITIKHELFK51 EARKYPLHQL 61 LQDESSYIFV71 SVTQEAEREE81 FFDETRRLCD91 LRLFQPFLKV101 IEPVGNREEK 111 ILNREIGFAI121 GMPVCEFDMV131 KDPEVQDFRR141 NILNVCKEAV151 DLRDLNSPHS 161 RAMYVYPPNV171 ESSPELPKHI181 YNKLDKGQII191 VVIWVIVSPN201 NDKQKYTLKI 211 NHDCVPEQVI221 AEAIRKKTEQ238 LKLCVLEYQG248 KYILKVCGCD258 EYFLEKYPLS 268 QYKYIRSCIM278 LGRMPNLMLM288 AKESLYSQLP298 MDCFTMPSYS308 RRITKSLWVI 330 NSALRIKILC340 ATYVNVNIRD350 IDKIYVRTGI360 YHGGEPLCDN370 VNTQRVPCSN 380 PRWNEWLNYD390 IYIPDLPRAA400 RLCLSICSVK410 GRKGAKEEHC420 PLAWGNINLF 430 DYTDTLVSGK440 MALNLWPVPH450 GLEDLLNPIG460 VTGSNPNKET470 PCLELEFDWF 480 SSVVKFPDMS490 VIEEHANWSV500 RENDKEQLKA533 ISTRDPLSEI543 TEQEKDFLWS 553 HRHYCVTIPE563 ILPKLLLSVK573 WNSRDEVAQM583 YCLVKDWPPI593 KPEQAMELLD 603 CNYPDPMVRG613 FAVRCLEKYL623 TDDKLSQYLI633 QLVQVLKYEQ643 YLDNLLVRFL 653 LKKALTNQRI663 GHFFFWHLKS673 EMHNKTVSQR683 FGLLLESYCR693 ACGMYLKHLN 703 RQVEAMEKLI713 NLTDILKQEK723 KDETQKVQMK733 FLVEQMRRPD743 FMDALQGFLS 753 PLNPAHQLGN763 LRLEECEIMS773 SAKRPLKLNW783 ENPDIMSELL793 FQNNIIMFKN 803 GDDLRQDMLT813 LQIIRIMENI823 WQNQGLDLRM833 LPYGCLSIGD843 CVGLIEWVRN 853 SHTIMQIQCN873 SHTLHQWLKD883 KNKGEIYDAA893 IDLFTRSCAG903 YCVATFILGI 913 GDRHNSNIMV923 KDDGQLVHID933 FGHFLDHKKK943 KFGYKRERVP953 FVLTQDFLIV 963 ISKGAQECTK973 TREFERFQEM983 CYKAYLAIRQ993 HANLFINLFS1003 MMLGSGMPEL 1013 QSFDDIAYIR1023 KTLALDKTEQ1033 EALEYFMKQM1043 NDAHHGGWTT1053 |
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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 .8DY or .8DY2 or .8DY3 or :38DY;style chemicals stick;color identity;select .A:770 or .A:800 or .A:802 or .A:810 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:855 or .A:856 or .A:859 or .A:922 or .A:932 or .A:933; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 5-{4-[3-(4-Acetylpiperazine-1-Carbonyl)phenyl]quinazolin-6-Yl}-2-Methoxypyridine-3-Carbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of PI3K alpha with PI3K delta inhibitor | PDB:5ITD | ||||
| Method | X-ray diffraction | Resolution | 3.02 Å | Mutation | Yes | [14] |
| PDB Sequence |
PPRPSSGELW
11 GIHLMPPRIL21 VECLLPNGMI31 VTLECLREAT41 LITIKHELFK51 EARKYPLHQL 61 LQDESSYIFV71 SVTQEAEREE81 FFDETRRLCD91 LRLFQPFLKV101 IEPVGNREEK 111 ILNREIGFAI121 GMPVCEFDMV131 KDPEVQDFRR141 NILNVCKEAV151 DLRDLNSPHS 161 RAMYVYPPNV171 ESSPELPKHI181 YNKLDKGQII191 VVIWVIVSPN201 NDKQKYTLKI 211 NHDCVPEQVI221 AEAIRKEYQG248 KYILKVCGCD258 EYFLEKYPLS268 QYKYIRSCIM 278 LGRMPNLMLM288 AKESLYSQLP298 MDCFTMPSYS308 RRISTKSLWV329 INSALRIKIL 339 CATYVNVNIR349 DIDKIYVRTG359 IYHGGEPLCD369 NVNTQRVPCS379 NPRWNEWLNY 389 DIYIPDLPRA399 ARLCLSICSV409 KGRKGAKEEH419 CPLAWGNINL429 FDYTDTLVSG 439 KMALNLWPVP449 HGLEDLLNPI459 GVTGSNPNKE469 TPCLELEFDW479 FSSVVKFPDM 489 SVIEEHANEN526 DKEQLKAIST536 RDPLSEITEQ546 EKDFLWSHRH556 YCVTIPEILP 566 KLLLSVKWNS576 RDEVAQMYCL586 VKDWPPIKPE596 QAMELLDCNY606 PDPMVRGFAV 616 RCLEKYLTDD626 KLSQYLIQLV636 QVLKYEQYLD646 NLLVRFLLKK656 ALTNQRIGHF 666 FFWHLKSEMH676 NKTVSQRFGL686 LLESYCRACG696 MYLKHLNRQV706 EAMEKLINLT 716 DILKQEKKDE726 TQKVQMKFLV736 EQMRRPDFMD746 ALQGFLSPLN756 PAHQLGNLRL 766 EECRIMSSAK776 RPLWLNWENP786 DIMSELLFQN796 NEIIFKNGDD806 LRQDMLTLQI 816 IRIMENIWQN826 QGLDLRMLPY836 GCLSIGDCVG846 LIEVVRNSHT856 IMQIQCKFNS 874 HTLHQWLKDK884 NKGEIYDAAI894 DLFTRSCAGY904 CVATFILGIG914 DRHNSNIMVK 924 DDGQLFHIDF934 GHFLDHKKKK944 FGYKRERVPF954 VLTQDFLIVI964 SKGAQECTKT 974 REFERFQEMC984 YKAYLAIRQH994 ANLFINLFSM1004 MLGSGMPELQ1014 SFDDIAYIRK 1024 TLALDKTEQE1034 ALEYFMKQMN1044 DAHHGGWTTK1054 MDWIF
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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 .6CY or .6CY2 or .6CY3 or :36CY;style chemicals stick;color identity;select .A:772 or .A:778 or .A:780 or .A:800 or .A:802 or .A:807 or .A:810 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:856 or .A:859 or .A:919 or .A:922 or .A:930 or .A:932 or .A:933; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET772
4.237
PRO778
3.794
TRP780
3.730
ILE800
3.791
LYS802
3.341
LEU807
3.737
ASP810
3.818
TYR836
3.697
ILE848
3.650
GLU849
3.265
|
|||||
| Ligand Name: 3-Azanyl-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol | Ligand Info | |||||
| Structure Description | Crystal structure of PI3K complex with an inhibitor | PDB:5XGI | ||||
| Method | X-ray diffraction | Resolution | 2.56 Å | Mutation | No | [15] |
| PDB Sequence |
GELWGIHLMP
17 PRILVECLLP27 NGMIVTLECL37 REATLITIKH47 ELFKEARKYP57 LHQLLQDESS 67 YIFVSVTQEA77 EREEFFDETR87 RLCDLRLFQP97 FLKVIEPVGN107 REEKILNREI 117 GFAIGMPVCE127 FDMVKDPEVQ137 DFRRNILNVC147 KEAVDLRDLN157 SPHSRAMYVY 167 PPNVESSPEL177 PKHIYNKLDK187 GQIIVVIWVI197 VSPNNDKQKY207 TLKINHDCVP 217 EQVIAEAIRK227 LLSSEQLKLC242 VLEYQGKYIL252 KVCGCDEYFL262 EKYPLSQYKY 272 IRSCIMLGRM282 PNLMLMAKES292 LYSQLPMDCF302 TMPSYSGETS323 TKSLWVINSA 333 LRIKILCATY343 VNVNIRDIDK353 IYVRTGIYHG363 GEPLCDNVNT373 QRVPCSNPRW 383 NEWLNYDIYI393 PDLPRAARLC403 LSICSVKGGA415 KEEHCPLAWG425 NINLFDYTDT 435 LVSGKMALNL445 WPVPHGLEDL455 LNPIGVTGSN465 PNKETPCLEL475 EFDWFSSVVK 485 FPDMSVIEEH495 ANWSVSREAR516 LARDNELREN526 DKEQLKAIST536 RDPLSEITEQ 546 EKDFLWSHRH556 YCVTIPEILP566 KLLLSVKWNS576 RDEVAQMYCL586 VKDWPPIKPE 596 QAMELLDCNY606 PDPMVRGFAV616 RCLEKYLTDD626 KLSQYLIQLV636 QVLKYEQYLD 646 NLLVRFLLKK656 ALTNQRIGHF666 FFWHLKSEMH676 NKTVSQRFGL686 LLESYCRACG 696 MYLKHLNRQV706 EAMEKLINLT716 DILKQEKKDE726 TQKVQMKFLV736 EQMRRPDFMD 746 ALQGFLSPLN756 PAHQLGNLRL766 EECRIMSSAK776 RPLWLNWENP786 DIMSELLFQN 796 NEIIFKNGDD806 LRQDMLTLQI816 IRIMENIWQN826 QGLDLRMLPY836 GCLSIGDCVG 846 LIEVVRNSHT856 IMQIQCNSHT876 LHQWLKDKNK886 GEIYDAAIDL896 FTRSCAGYCV 906 ATFILGIGDR916 HNSNIMVKDD926 GQLFHIDFGH936 FLDHKKKKFG946 YKRERVPFVL 956 TQDFLIVISK966 GAQECTKTRE976 FERFQEMCYK986 AYLAIRQHAN996 LFINLFSMML 1006 GSGMPELQSF1016 DDIAYIRKTL1026 ALDKTEQEAL1036 EYFMKQMNDA1046 HHGGWTTKMD 1056 WIF
|
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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 .84R or .84R2 or .84R3 or :384R;style chemicals stick;color identity;select .A:772 or .A:780 or .A:800 or .A:802 or .A:807 or .A:810 or .A:814 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:856 or .A:922 or .A:930 or .A:932 or .A:933; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(4-Morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)-5-[(phenylmethyl)amino]phenol | Ligand Info | |||||
| Structure Description | Crystal structure of PI3K complex with an inhibitor | PDB:5XGJ | ||||
| Method | X-ray diffraction | Resolution | 2.97 Å | Mutation | No | [16] |
| PDB Sequence |
GELWGIHLMP
17 PRILVECLLP27 NGMIVTLECL37 REATLITIKH47 ELFKEARKYP57 LHQLLQDESS 67 YIFVSVTQEA77 EREEFFDETR87 RLCDLRLFQP97 FLKVIEPVGN107 REEKILNREI 117 GFAIGMPVCE127 FDMVKDPEVQ137 DFRRNILNVC147 KEAVDLRDLN157 SPHSRAMYVY 167 PPNVESSPEL177 PKHIYNKLDK187 GQIIVVIWVI197 VSPNNDKQKY207 TLKINHDCVP 217 EQVIAEAIRK227 GKYILKVCGC257 DEYFLEKYPL267 SQYKYIRSCI277 MLGRMPNLML 287 MAKESLYSQL297 PGETSTKSLW328 VINSALRIKI338 LCATYVNVNI348 RDIDKIYVRT 358 GIYHGGEPLC368 DNVNTQRVPC378 SNPRWNEWLN388 YDIYIPDLPR398 AARLCLSICS 408 VKGAKEEHCP421 LAWGNINLFD431 YTDTLVSGKM441 ALNLWPVPHG451 LEDLLNPIGV 461 TGSNPNKETP471 CLELEFDWFS481 SVVKFPDMSV491 IEEHANWSVS501 REAELRENDK 528 EQLKAISTRD538 PLSEITEQEK548 DFLWSHRHYC558 VTIPEILPKL568 LLSVKWNSRD 578 EVAQMYCLVK588 DWPPIKPEQA598 MELLDCNYPD608 PMVRGFAVRC618 LEKYLTDDKL 628 SQYLIQLVQV638 LKYEQYLDNL648 LVRFLLKKAL658 TNQRIGHFFF668 WHLKSEMHNK 678 TVSQRFGLLL688 ESYCRACGMY698 LKHLNRQVEA708 MEKLINLTDI718 LKQEKKDETQ 728 KVQMKFLVEQ738 MRRPDFMDAL748 QGFLSPLNPA758 HQLGNLRLEE768 CRIMSSAKRP 778 LWLNWENPDI788 MSELLFQNNE798 IIFKNGDDLR808 QDMLTLQIIR818 IMENIWQNQG 828 LDLRMLPYGC838 LSIGDCVGLI848 EVVRNSHTIM858 QIQCKGGNSH875 TLHQWLKDKN 885 KGEIYDAAID895 LFTRSCAGYC905 VATFILGIGD915 RHNSNIMVKD925 DGQLFHIDFG 935 HFLDHKKKKF945 GYKRERVPFV955 LTQDFLIVIS965 KGAQECTKTR975 EFERFQEMCY 985 KAYLAIRQHA995 NLFINLFSMM1005 LGSGMPELQS1015 FDDIAYIRKT1025 LALDKTEQEA 1035 LEYFMKQMND1045 AHHGGWTTKM1055
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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 .84X or .84X2 or .84X3 or :384X;style chemicals stick;color identity;select .A:772 or .A:774 or .A:778 or .A:780 or .A:800 or .A:802 or .A:805 or .A:807 or .A:810 or .A:814 or .A:836 or .A:838 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:922 or .A:930 or .A:932 or .A:933 or .A:934; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET772
3.844
SER774
4.323
PRO778
3.377
TRP780
3.923
ILE800
3.959
LYS802
3.234
ASP805
4.107
LEU807
3.973
ASP810
2.694
LEU814
4.481
TYR836
2.678
|
|||||
| Ligand Name: 3-[(4-Fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol | Ligand Info | |||||
| Structure Description | Crystal structure of PI3K complex with an inhibitor | PDB:5XGH | ||||
| Method | X-ray diffraction | Resolution | 2.97 Å | Mutation | No | [17] |
| PDB Sequence |
GELWGIHLMP
17 PRILVECLLP27 NGMIVTLECL37 REATLITIKH47 ELFKEARKYP57 LHQLLQDESS 67 YIFVSVTQEA77 EREEFFDETR87 RLCDLRLFQP97 FLKVIEPVGN107 REEKILNREI 117 GFAIGMPVCE127 FDMVKDPEVQ137 DFRRNILNVC147 KEAVDLRDLN157 SPHSRAMYVY 167 PPNVESSPEL177 PKHIYNKLDK187 GQIIVVIWVI197 VSPNNDKQKY207 TLKINHDCVP 217 EQVIAEAIRK227 GKYILKVCGC257 DEYFLEKYPL267 SQYKYIRSCI277 MLGRMPNLML 287 MAKESLYSQL297 PMDCFTMPSY307 SGETSTKSLW328 VINSALRIKI338 LCATYVNVNI 348 RDIDKIYVRT358 GIYHGGEPLC368 DNVNTQRVPC378 SNPRWNEWLN388 YDIYIPDLPR 398 AARLCLSICS408 VKGAKEEHCP421 LAWGNINLFD431 YTDTLVSGKM441 ALNLWPVPHG 451 LEDLLNPIGV461 TGSNPNKETP471 CLELEFDWFS481 SVVKFPDMSV491 IEEHANWSVS 501 REARLARDNE522 LRENDKEQLK532 AISTRDPLSE542 ITEQEKDFLW552 SHRHYCVTIP 562 EILPKLLLSV572 KWNSRDEVAQ582 MYCLVKDWPP592 IKPEQAMELL602 DCNYPDPMVR 612 GFAVRCLEKY622 LTDDKLSQYL632 IQLVQVLKYE642 QYLDNLLVRF652 LLKKALTNQR 662 IGHFFFWHLK672 SEMHNKTVSQ682 RFGLLLESYC692 RACGMYLKHL702 NRQVEAMEKL 712 INLTDILKQE722 KKDETQKVQM732 KFLVEQMRRP742 DFMDALQGFL752 SPLNPAHQLG 762 NLRLEECRIM772 SSAKRPLWLN782 WENPDIMSEL792 LFQNNEIIFK802 NGDDLRQDML 812 TLQIIRIMEN822 IWQNQGLDLR832 MLPYGCLSIG842 DCVGLIEVVR852 NSHTIMQIQC 862 NSHTLHQWLK882 DKNKGEIYDA892 AIDLFTRSCA902 GYCVATFILG912 IGDRHNSNIM 922 VKDDGQLFHI932 DFGHFLDHKK942 KKFGYKRERV952 PFVLTQDFLI962 VISKGAQECT 972 KTREFERFQE982 MCYKAYLAIR992 QHANLFINLF1002 SMMLGSGMPE1012 LQSFDDIAYI 1022 RKTLALDKTE1032 QEALEYFMKQ1042 MNDAHHGGWT1052 TKM
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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 .84U or .84U2 or .84U3 or :384U;style chemicals stick;color identity;select .A:772 or .A:773 or .A:774 or .A:778 or .A:780 or .A:800 or .A:802 or .A:805 or .A:807 or .A:810 or .A:814 or .A:836 or .A:838 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:922 or .A:930 or .A:932 or .A:933 or .A:934; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET772
3.957
SER773
3.528
SER774
3.866
PRO778
4.640
TRP780
4.145
ILE800
3.884
LYS802
3.156
ASP805
4.420
LEU807
3.983
ASP810
2.892
LEU814
4.702
TYR836
2.886
|
|||||
| Ligand Name: 2-Aminobenzimidazole | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragments 5 and 21 | PDB:5SWG | ||||
| Method | X-ray diffraction | Resolution | 3.11 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPMPPRPS6 SGELWGIHLM16 PPRILVECLL26 PNGMIVTLEC36 LREATLITIK 46 HELFKEARKY56 PLHQLLQDES66 SYIFVSVTQE76 AEREEFFDET86 RRLCDLRLFQ 96 PFLKVIEPVG106 NREEKILNRE116 IGFAIGMPVC126 EFDMVKDPEV136 QDFRRNILNV 146 CKEAVDLRDL156 NSPHSRAMYV166 YPPNVESSPE176 LPKHIYNKLD186 KGQIIVVIWV 196 IVSPNNDKQK206 YTLKINHDCV216 PEQVIAEAIR226 KKTRSMLLSS236 EQLKLCVLEY 246 QGKYILKVCG256 CDEYFLEKYP266 LSQYKYIRSC276 IMLGRMPNLM286 LMAKESLYSQ 296 LPMDCFTMPS306 YSTSTKSLWV329 INSALRIKIL339 CATYVNVNIR349 DIDKIYVRTG 359 IYHGGEPLCD369 NVNTQRVPCS379 NPRWNEWLNY389 DIYIPDLPRA399 ARLCLSICSV 409 EEHCPLAWGN426 INLFDYTDTL436 VSGKMALNLW446 PVPHGLEDLL456 NPIGVTGSNP 466 NKETPCLELE476 FDWFSSVVKF486 PDMSVIEEHA496 NWSVSREAGF506 SYSHAGLSND 520 NELRENDKEQ530 LKAISTRDPL540 SEITEQEKDF550 LWSHRHYCVT560 IPEILPKLLL 570 SVKWNSRDEV580 AQMYCLVKDW590 PPIKPEQAME600 LLDCNYPDPM610 VRGFAVRCLE 620 KYLTDDKLSQ630 YLIQLVQVLK640 YEQYLDNLLV650 RFLLKKALTN660 QRIGHFFFWH 670 LKSEMHNKTV680 SQRFGLLLES690 YCRACGMYLK700 HLNRQVEAME710 KLINLTDILK 720 QEKKDETQKV730 QMKFLVEQMR740 RPDFMDALQG750 FLSPLNPAHQ760 LGNLRLEECR 770 IMSSAKRPLW780 LNWENPDIME791 LLFQNNEIIF801 KNGDDLRQDM811 LTLQIIRIME 821 NIWQNQGLDL831 RMLPYGCLSI841 GDCVGLIEVV851 RNSHTIMQIQ861 CKGGLKGALQ 871 FNSHTLHQWL881 KDKNKGEIYD891 AAIDLFTRSC901 AGYCVATFIL911 GIGDRHNSNI 921 MVKDDGQLFH931 IDFGHFLDHK941 KKKFGYKRER951 VPFVLTQDFL961 IVISKGAQEC 971 TKTREFERFQ981 EMCYKAYLAI991 RQHANLFINL1001 FSMMLGSGMP1011 ELQSFDDIAY 1021 IRKTLALDKT1031 EQEALEYFMK1041 QMNDAHHGGW1051 T
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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 .AX7 or .AX72 or .AX73 or :3AX7;style chemicals stick;color identity;select .A:629 or .A:633 or .A:666 or .A:670 or .A:755 or .A:811 or .A:818 or .A:838 or .A:839; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Chlorobenzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of PI3Kalpha in complex with fragments 7 and 11 | PDB:5SW8 | ||||
| Method | X-ray diffraction | Resolution | 3.30 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPMPPRPS6 SGELWGIHLM16 PPRILVECLL26 PNGMIVTLEC36 LREATLITIK 46 HELFKEARKY56 PLHQLLQDES66 SYIFVSVTQE76 AEREEFFDET86 RRLCDLRLFQ 96 PFLKVIEPVG106 NREEKILNRE116 IGFAIGMPVC126 EFDMVKDPEV136 QDFRRNILNV 146 CKEAVDLRDL156 NSPHSRAMYV166 YPPNVESSPE176 LPKHIYNKLD186 KGQIIVVIWV 196 IVSPNNDKQK206 YTLKINHDCV216 PEQVIAEAIR226 KKTRSMLLSS236 EQLKLCVLEY 246 QGKYILKVCG256 CDEYFLEKYP266 LSQYKYIRSC276 IMLGRMPNLM286 LMAKESLYSQ 296 LPMDCFTMPS306 YSRETSTKSL327 WVINSALRIK337 ILCATYVNVI348 RDIDKIYVRT 358 GIYHGGEPLC368 DNVNTQRVPC378 SNWNEWLNYD390 IYIPDLPRAA400 RLCLSICSVC 420 PLAWGNINLF430 DYTDTLVSGK440 MALNLWPVPH450 GLEDLLNPIG460 VTGSNPNKET 470 PCLELEFDWF480 SSVVKFPDMS490 VIEEHANWSV500 SREAGFSYSH510 AGNELRENDK 528 EQLKAISTRD538 PLSEITEQEK548 DFLWSHRHYC558 VTIPEILPKL568 LLSVKWNSRD 578 EVAQMYCLVK588 DWPPIKPEQA598 MELLDCNYPD608 PMVRGFAVRC618 LEKYLTDDKL 628 SQYLIQLVQV638 LKYEQYLDNL648 LVRFLLKKAL658 TNQRIGHFFF668 WHLKSEMHNK 678 TVSQRFGLLL688 ESYCRACGMY698 LKHLNRQVEA708 MEKLINLTDI718 LKQEKKDETQ 728 KVQMKFLVEQ738 MRRPDFMDAL748 QGFLSPLNPA758 HQLGNLRLEE768 CRIMSSAKRP 778 LWLNWENPDI788 MELLFQNNEI799 IFKNGDDLRQ809 DMLTLQIIRI819 MENIWQNQGL 829 DLRMLPYGCL839 SIGDCVGLIE849 VVRNSHTIMQ859 IQCKGGLKGA869 LQFNSHTLHQ 879 WLKDKNKGEI889 YDAAIDLFTR899 SCAGYCVATF909 ILGIGDRHNS919 NIMVKDDGQL 929 FHIDFGHFLD939 HKKKKRERVP953 FVLTQDFLIV963 ISKGAQECTK973 TREFERFQEM 983 CYKAYLAIRQ993 HANLFINLFS1003 MMLGSGMPEL1013 QSFDDIAYIR1023 KTLALDKTEQ 1033 EALEYFMKQM1043 NDAHHGGWTT1053
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FB1 or .FB12 or .FB13 or :3FB1;style chemicals stick;color identity;select .A:84 or .A:86 or .A:87 or .A:468 or .A:469 or .A:704 or .A:707 or .A:746 or .A:747; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Aminoindazole | Ligand Info | |||||
| Structure Description | Crystal structure of PI3Kalpha in complex with fragments 7 and 11 | PDB:5SW8 | ||||
| Method | X-ray diffraction | Resolution | 3.30 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPMPPRPS6 SGELWGIHLM16 PPRILVECLL26 PNGMIVTLEC36 LREATLITIK 46 HELFKEARKY56 PLHQLLQDES66 SYIFVSVTQE76 AEREEFFDET86 RRLCDLRLFQ 96 PFLKVIEPVG106 NREEKILNRE116 IGFAIGMPVC126 EFDMVKDPEV136 QDFRRNILNV 146 CKEAVDLRDL156 NSPHSRAMYV166 YPPNVESSPE176 LPKHIYNKLD186 KGQIIVVIWV 196 IVSPNNDKQK206 YTLKINHDCV216 PEQVIAEAIR226 KKTRSMLLSS236 EQLKLCVLEY 246 QGKYILKVCG256 CDEYFLEKYP266 LSQYKYIRSC276 IMLGRMPNLM286 LMAKESLYSQ 296 LPMDCFTMPS306 YSRETSTKSL327 WVINSALRIK337 ILCATYVNVI348 RDIDKIYVRT 358 GIYHGGEPLC368 DNVNTQRVPC378 SNWNEWLNYD390 IYIPDLPRAA400 RLCLSICSVC 420 PLAWGNINLF430 DYTDTLVSGK440 MALNLWPVPH450 GLEDLLNPIG460 VTGSNPNKET 470 PCLELEFDWF480 SSVVKFPDMS490 VIEEHANWSV500 SREAGFSYSH510 AGNELRENDK 528 EQLKAISTRD538 PLSEITEQEK548 DFLWSHRHYC558 VTIPEILPKL568 LLSVKWNSRD 578 EVAQMYCLVK588 DWPPIKPEQA598 MELLDCNYPD608 PMVRGFAVRC618 LEKYLTDDKL 628 SQYLIQLVQV638 LKYEQYLDNL648 LVRFLLKKAL658 TNQRIGHFFF668 WHLKSEMHNK 678 TVSQRFGLLL688 ESYCRACGMY698 LKHLNRQVEA708 MEKLINLTDI718 LKQEKKDETQ 728 KVQMKFLVEQ738 MRRPDFMDAL748 QGFLSPLNPA758 HQLGNLRLEE768 CRIMSSAKRP 778 LWLNWENPDI788 MELLFQNNEI799 IFKNGDDLRQ809 DMLTLQIIRI819 MENIWQNQGL 829 DLRMLPYGCL839 SIGDCVGLIE849 VVRNSHTIMQ859 IQCKGGLKGA869 LQFNSHTLHQ 879 WLKDKNKGEI889 YDAAIDLFTR899 SCAGYCVATF909 ILGIGDRHNS919 NIMVKDDGQL 929 FHIDFGHFLD939 HKKKKRERVP953 FVLTQDFLIV963 ISKGAQECTK973 TREFERFQEM 983 CYKAYLAIRQ993 HANLFINLFS1003 MMLGSGMPEL1013 QSFDDIAYIR1023 KTLALDKTEQ 1033 EALEYFMKQM1043 NDAHHGGWTT1053
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .70S or .70S2 or .70S3 or :370S;style chemicals stick;color identity;select .A:620 or .A:621 or .A:623 or .A:624 or .A:625 or .A:656; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Isatoic anhydride | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragment 23 | PDB:5SXB | ||||
| Method | X-ray diffraction | Resolution | 3.30 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPTYFQGA-3 SMPPRPSGEL10 WGIHLMPPRI20 LVECLLPNGM30 IVTLECLREA 40 TLITIKHELF50 KEARKYPLHQ60 LLQDESSYIF70 VSVTQEAERE80 EFFDETRRLC 90 DLRLFQPFLK100 VIEPVGNREE110 KILNREIGFA120 IGMPVCEFDM130 VKDPEVQDFR 140 RNILNVCKEA150 VDLRDLNSPH160 SRAMYVYPPN170 VESSPELPKH180 IYNKLDKGQI 190 IVVIWVIVSP200 NNDKQKYTLK210 INHDCVPEQV220 IAEAIRKKTR230 SMLLSSEQLK 240 LCVLEYQGKY250 ILKVCGCDEY260 FLEKYPLSQY270 KYIRSCIMLG280 RMPNLMLMAK 290 ESLYSQLPMD300 CFTMPSYSGE321 TSTKSLWVIN331 SALRIKILCA341 TYVNVNIRDI 351 DKIYVRTGIY361 HGGEPLCDNV371 NTQRVPCSNP381 RWNEWLNYDI391 YIPDLPRAAR 401 LCLSICSVEE418 HCPLAWGNIN428 LFDYTDTLVS438 GKMALNLWPV448 PHGLEDLLNP 458 IGVTGSNPNK468 ETPCLELEFD478 WFSSVVKFPD488 MSVIEEHANW498 SVSREAGFSY 508 SHAGLSNRLA518 RDNELRENDK528 EQLKAISTRD538 PLSEITEQEK548 DFLWSHRHYC 558 VTIPEILPKL568 LLSVKWNSRD578 EVAQMYCLVK588 DWPPIKPEQA598 MELLDCNYPD 608 PMVRGFAVRC618 LEKYLTDDKL628 SQYLIQLVQV638 LKYEQYLDNL648 LVRFLLKKAL 658 TNQRIGHFFF668 WHLKSEMHNK678 TVSQRFGLLL688 ESYCRACGMY698 LKHLNRQVEA 708 MEKLINLTDI718 LKQEKKDETQ728 KVQMKFLVEQ738 MRRPDFMDAL748 QGFLSPLNPA 758 HQLGNLRLEE768 CRIMSSAKRP778 LWLNWENPDI788 MELLFQNNEI799 IFKNGDDLRQ 809 DMLTLQIIRI819 MENIWQNQGL829 DLRMLPYGCL839 SIGDCVGLIE849 VVRNSHTIMQ 859 IQCKGGLKGA869 LQFNSHTLHQ879 WLKDKNKGEI889 YDAAIDLFTR899 SCAGYCVATF 909 ILGIGDRHNS919 NIMVKDDGQL929 FHIDFGHFLD939 HKKKKFGKRE950 RVPFVLTQDF 960 LIVISKGAQE970 CTKTREFERF980 QEMCYKAYLA990 IRQHANLFIN1000 LFSMMLGSGM 1010 PELQSFDDIA1020 YIRKTLALDK1030 TEQEALEYFM1040 KQMNDAHHGG1050 WTTKMD |
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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 .SOA or .SOA2 or .SOA3 or :3SOA;style chemicals stick;color identity;select .A:605 or .A:1016; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-Hydroxy-1-tetralone | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragments 20 and 26 | PDB:5SWR | ||||
| Method | X-ray diffraction | Resolution | 3.31 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPQGAMGS0 MPPRPSGELW11 GIHLMPPRIL21 VECLLPNGMI31 VTLECLREAT 41 LITIKHELFK51 EARKYPLHQL61 LQDESSYIFV71 SVTQEAEREE81 FFDETRRLCD 91 LRLFQPFLKV101 IEPVGNREEK111 ILNREIGFAI121 GMPVCEFDMV131 KDPEVQDFRR 141 NILNVCKEAV151 DLRDLNSPHS161 RAMYVYPPNV171 ESSPELPKHI181 YNKLDKGQII 191 VVIWVIVSPN201 NDKQKYTLKI211 NHDCVPEQVI221 AEAIRKKTRS231 MLLSSEQLKL 241 CVLEYQGKYI251 LKVCGCDEYF261 LEKYPLSQYK271 YIRSCIMLGR281 MPNLMLMAKE 291 SLYSQLPMDC301 FTMPSYSETS323 TKSLWVINSA333 LRIKILCATY343 VNVNIRDIDK 353 IYVRTGIYHG363 GEPLCDNVNT373 QRVPCSNPRW383 NEWLNYDIYI393 PDLPRAARLC 403 LSICSVEEHC420 PLAWGNINLF430 DYTDTLVSGK440 MALNLWPVPH450 GLEDLLNPIG 460 VTGSNPNKET470 PCLELEFDWF480 SSVVKFPDMS490 VIEEHANWSV500 SREAGFSYSH 510 AGLSNRLARD520 NELRENDKEQ530 LKAISTRDPL540 SEITEQEKDF550 LWSHRHYCVT 560 IPEILPKLLL570 SVKWNSRDEV580 AQMYCLVKDW590 PPIKPEQAME600 LLDCNYPDPM 610 VRGFAVRCLE620 KYLTDDKLSQ630 YLIQLVQVLK640 YEQYLDNLLV650 RFLLKKALTN 660 QRIGHFFFWH670 LKSEMHNKTV680 SQRFGLLLES690 YCRACGMYLK700 HLNRQVEAME 710 KLINLTDILK720 QEKKDETQKV730 QMKFLVEQMR740 RPDFMDALQG750 FLSPLNPAHQ 760 LGNLRLEECR770 IMSSAKRPLW780 LNWENPDIME791 LLFQNNEIIF801 KNGDDLRQDM 811 LTLQIIRIME821 NIWQNQGLDL831 RMLPYGCLSI841 GDCVGLIEVV851 RNSHTIMQIQ 861 CKGGLKGALQ871 FNSHTLHQWL881 KDKNKGEIYD891 AAIDLFTRSC901 AGYCVATFIL 911 GIGDRHNSNI921 MVKDDGQLFH931 IDFGHFLDHK941 KKKFGYKRER951 VPFVLTQDFL 961 IVISKGAQEC971 TKTREFERFQ981 EMCYKAYLAI991 RQHANLFINL1001 FSMMLGSGMP 1011 ELQSFDDIAY1021 IRKTLALDKT1031 EQEALEYFMK1041 QMNDAHHGGW1051 T |
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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 .718 or .7182 or .7183 or :3718;style chemicals stick;color identity;select .A:296 or .A:760; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Amino-2-(trifluoromethyl)benzimidazole | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragment 10 | PDB:5SXA | ||||
| Method | X-ray diffraction | Resolution | 3.35 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPTTLYQG-4 PRGELWGIHL15 MPPRILVECL25 LPNGMIVTLE35 CLREATLITI 45 KHELFKEARK55 YPLHQLLQDE65 SSYIFVSVTQ75 EAEREEFFDE85 TRRLCDLRLF 95 QPFLKVIEPV105 GNREEKILNR115 EIGFAIGMPV125 CEFDMVKDPE135 VQDFRRNILN 145 VCKEAVDLRD155 LNPHSRAMYV166 YPPNVESSPE176 LPKHIYNKLD186 KGQIIVVIWV 196 IVSPNNDKQK206 YTLKINHDCV216 PEQVIAEAIR226 KKTRSMLLSS236 EQLKLCVLEY 246 QGKYILKVCG256 CDEYFLEKYP266 LSQYKYIRSC276 IMLGRMPNLM286 LMAKESLYSQ 296 LPMDCFTMPS306 YSYMNGETST324 KSLWVINSAL334 RIKILCATYV344 NVNIRDIDKI 354 YVRTGIYHGG364 EPLCDNVNTQ374 RVPCSNPRWN384 EWLNYDIYIP394 DLPRAARLCL 404 SICSVEHCPL422 AWGNINLFDY432 TDTLVSGKMA442 LNLWPVPHGL452 EDLLNPIGVT 462 GSNPNKETPC472 LELEFDWFSS482 VVKFPDMSVI492 EEHANWSVSR502 EAGFSYSHAG 512 LSNRDNELRE525 NDKEQLKAIS535 TRDPLSEITE545 QEKDFLWSHR555 HYCVTIPEIL 565 PKLLLSVKWN575 SRDEVAQMYC585 LVKDWPPIKP595 EQAMELLDCN605 YPDPMVRGFA 615 VRCLEKYLTD625 DKLSQYLIQL635 VQVLKYEQYL645 DNLLVRFLLK655 KALTNQRIGH 665 FFFWHLKSEM675 HNKTVSQRFG685 LLLESYCRAC695 GMYLKHLNRQ705 VEAMEKLINL 715 TDILKQEKKD725 ETQKVQMKFL735 VEQMRRPDFM745 DALQGFLSPL755 NPAHQLGNLR 765 LEECRIMSSA775 KRPLWLNWEN785 PDIMELLFQN796 NEIIFKNGDD806 LRQDMLTLQI 816 IRIMENIWQN826 QGLDLRMLPY836 GCLSIGDCVG846 LIEVVRNSHT856 IMQIQCKGGL 866 KGALQFNSHT876 LHQWLKDKNK886 GEIYDAAIDL896 FTRSCAGYCV906 ATFILGIGDR 916 HNSNIMVKDD926 GQLFHIDFGH936 FLDHKKKKFR949 ERVPFVLTQD959 FLIVISKGAQ 969 ECTKTREFER979 FQEMCYKAYL989 AIRQHANLFI999 NLFSMMLGSG1009 MPELQSFDDI 1019 AYIRKTLALD1029 KTEQEALEYF1039 MKQMNDAHHG1049 GWTTKMDWI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .71N or .71N2 or .71N3 or :371N;style chemicals stick;color identity;select .A:263 or .A:265 or .A:625 or .A:656; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Tris-hydroxymethyl-methyl-ammonium | Ligand Info | |||||
| Structure Description | Structure of p110alpha/niSH2 - vector data collection | PDB:6NCT | ||||
| Method | X-ray diffraction | Resolution | 3.35 Å | Mutation | No | [18] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPPPRPSS7 GELWGIHLMP17 PRILVECLLP27 NGMIVTLECL37 REATLITIKH 47 ELFKEARKYP57 LHQLLQDESS67 YIFVSVTQEA77 EREEFFDETR87 RLCDLRLFQP 97 FLKVIEPVGN107 REEKILNREI117 GFAIGMPVCE127 FDMVKDPEVQ137 DFRRNILNVC 147 KEAVDLRDLN157 SPHSRAMYVY167 PPNVESSPEL177 PKHIYNKLDK187 GQIIVVIWVI 197 VSPNNDKQKY207 TLKINHDCVP217 EQVIAEAIRK227 KTRSMLLSSE237 QLKLCVLEYQ 247 GKYILKVCGC257 DEYFLEKYPL267 SQYKYIRSCI277 MLGRMPNLML287 MAKESLYSQL 297 PMDCFTMPSY307 SETSTKSLWV329 INSALRIKIL339 CATYVNVNIR349 DIDKIYVRTG 359 IYHGGEPLCD369 NVNTQRVPCS379 NPRWNEWLNY389 DIYIPDLPRA399 ARLCLSICSV 409 KEEHCPLAWG425 NINLFDYTDT435 LVSGKMALNL445 WPVPHGLEDL455 LNPIGVTGSN 465 PNKETPCLEL475 EFDWFSSVVK485 FPDMSVIEEH495 ANWSVSREAG505 FSYSHAGLNE 522 LRENDKEQLK532 AISTRDPLSE542 ITEQEKDFLW552 SHRHYCVTIP562 EILPKLLLSV 572 KWNSRDEVAQ582 MYCLVKDWPP592 IKPEQAMELL602 DCNYPDPMVR612 GFAVRCLEKY 622 LTDDKLSQYL632 IQLVQVLKYE642 QYLDNLLVRF652 LLKKALTNQR662 IGHFFFWHLK 672 SEMHNKTVSQ682 RFGLLLESYC692 RACGMYLKHL702 NRQVEAMEKL712 INLTDILKQE 722 KKDETQKVQM732 KFLVEQMRRP742 DFMDALQGFL752 SPLNPAHQLG762 NLRLEECRIM 772 SSAKRPLWLN782 WENPDIMSEL792 LFQNNEIIFK802 NGDDLRQDML812 TLQIIRIMEN 822 IWQNQGLDLR832 MLPYGCLSIG842 DCVGLIEVVR852 NSHTIMQIQC862 KGGLKGALQF 872 NSHTLHQWLK882 DKNKGEIYDA892 AIDLFTRSCA902 GYCVATFILG912 IGDRHNSNIM 922 VKDDGQLFHI932 DFGHFLDHKK942 KERVPFVLTQ958 DFLIVISKGA968 QECTKTREFE 978 RFQEMCYKAY988 LAIRQHANLF998 INLFSMMLGS1008 GMPELQSFDD1018 IAYIRKTLAL 1028 DKTEQEALEY1038 FMKQMNDAHH1048 GGWTTKMDW
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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 .144 or .1442 or .1443 or :3144;style chemicals stick;color identity;select .A:433 or .A:434 or .A:78 or .A:130; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1,4-Cyclohexanediol | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragment 13 | PDB:5SXI | ||||
| Method | X-ray diffraction | Resolution | 3.40 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPPSGELW11 GIHLMPPRIL21 VECLLPNGMI31 VTLECLREAT41 LITIKHELFK 51 EARKYPLHQL61 LQDESSYIFV71 SVTQEAEREE81 FFDETRRLCD91 LRLFQPFLKV 101 IEPVGNREEK111 ILNREIGFAI121 GMPVCEFDMV131 KDPEVQDFRR141 NILNVCKEAV 151 DLRDLNSPHS161 RAMYVYPPNV171 ESSPELPKHI181 YNKLDKGQII191 VVIWVIVSPN 201 NDKQKYTLKI211 NHDCVPEQVI221 AEAIRKKTRS231 MLLSSEQLKL241 CVLEYQGKYI 251 LKVCGCDEYF261 LEKYPLSQYK271 YIRSCIMLGR281 MPNLMLMAKE291 SLYSQLPMDC 301 FTMPSYSSTK325 SLWVINSALR335 IKILCATYVN345 VNIRDIDKIY355 VRTGIYHGGE 365 PLCDNVNTQR375 VPCSNPRWNE385 WLNYDIYIPD395 LPRAARLCLS405 ICSVEEHCPL 422 AWGNINLFDY432 TDTLVSGKMA442 LNLWPVPHGL452 EDLLNPIGVT462 GSNPNKETPC 472 LELEFDWFSS482 VVKFPDMSVI492 EEHANWSVSR502 EAGFSYSHAG512 LSNRLARDNE 522 LRENDKEQLK532 AISTRDPLSE542 ITEQEKDFLW552 SHRHYCVTIP562 EILPKLLLSV 572 KWNSRDEVAQ582 MYCLVKDWPP592 IKPEQAMELL602 DCNYPDPMVR612 GFAVRCLEKY 622 LTDDKLSQYL632 IQLVQVLKYE642 QYLDNLLVRF652 LLKKALTNQR662 IGHFFFWHLK 672 SEMHNKTVSQ682 RFGLLLESYC692 RACGMYLKHL702 NRQVEAMEKL712 INLTDILKQE 722 KKDETQKVQM732 KFLVEQMRRP742 DFMDALQGFL752 SPLNPAHQLG762 NLRLEECRIM 772 SSAKRPLWLN782 WENPDIMELL793 FQNNEIIFKN803 GDDLRQDMLT813 LQIIRIMENI 823 WQNQGLDLRM833 LPYGCLSIGD843 CVGLIEVVRN853 SHTIMQIQCK863 GGLKGALQFN 873 SHTLHQWLKD883 KNKGEIYDAA893 IDLFTRSCAG903 YCVATFILGI913 GDRHNSNIMV 923 KDDGQLFHID933 FGHFLDHKKK943 KKRERVPFVL956 TQDFLIVISK966 GAQECTKTRE 976 FERFQEMCYK986 AYLAIRQHAN996 LFINLFSMML1006 GSGMPELQSF1016 DDIAYIRKTL 1026 ALDKTEQEAL1036 EYFMKQMNDA1046 HHGGWTTKMD1056
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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 .71J or .71J2 or .71J3 or :371J;style chemicals stick;color identity;select .A:459 or .A:542 or .A:605 or .A:1016; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Methylcyclohexane-1,3-dione | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragments 6 and 24 | PDB:5SWP | ||||
| Method | X-ray diffraction | Resolution | 3.41 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPTTFQGA-3 MGSMPPRPSG8 ELWGIHLMPP18 RILVECLLPN28 GMIVTLECLR 38 EATLITIKHE48 LFKEARKYPL58 HQLLQDESSY68 IFVSVTQEAE78 REEFFDETRR 88 LCDLRLFQPF98 LKVIEPVGNR108 EEKILNREIG118 FAIGMPVCEF128 DMVKDPEVQD 138 FRRNILNVCK148 EAVDLRDLNS158 PHSRAMYVYP168 PNVESSPELP178 KHIYNKLDKG 188 QIIVVIWVIV198 SPNNDKQKYT208 LKINHDCVPE218 QVIAEAIRKK228 TRSMLLSSEQ 238 LKLCVLEYQG248 KYILKVCGCD258 EYFLEKYPLS268 QYKYIRSCIM278 LGRMPNLMLM 288 AKESLYSQLP298 MDCFTMPSYS308 NGETSTKSLW328 VINSALRIKI338 LCATYVNVNI 348 RDIDKIYVRT358 GIYHGGEPLC368 DNVNTQRVPC378 SNPRWNEWLN388 YDIYIPDLPR 398 AARLCLSICS408 VEEHCPLAWG425 NINLFDYTDT435 LVSGKMALNL445 WPVPHGLEDL 455 LNPIGVTGSN465 PNKETPCLEL475 EFDWFSSVVK485 FPDMSVIEEH495 ANWSVSREAG 505 FSYSHAGLSN515 RLARDNELRE525 NDKEQLKAIS535 TRDPLSEITE545 QEKDFLWSHR 555 HYCVTIPEIL565 PKLLLSVKWN575 SRDEVAQMYC585 LVKDWPPIKP595 EQAMELLDCN 605 YPDPMVRGFA615 VRCLEKYLTD625 DKLSQYLIQL635 VQVLKYEQYL645 DNLLVRFLLK 655 KALTNQRIGH665 FFFWHLKSEM675 HNKTVSQRFG685 LLLESYCRAC695 GMYLKHLNRQ 705 VEAMEKLINL715 TDILKQEKKD725 ETQKVQMKFL735 VEQMRRPDFM745 DALQGFLSPL 755 NPAHQLGNLR765 LEECRIMSSA775 KRPLWLNWEN785 PDIMELLFQN796 NEIIFKNGDD 806 LRQDMLTLQI816 IRIMENIWQN826 QGLDLRMLPY836 GCLSIGDCVG846 LIEVVRNSHT 856 IMQIQCKGGL866 KGALQFNSHT876 LHQWLKDKNK886 GEIYDAAIDL896 FTRSCAGYCV 906 ATFILGIGDR916 HNSNIMVKDD926 GQLFHIDFGH936 FLDHKKKKFG946 YKRERVPFVL 956 TQDFLIVISK966 GAQECTKTRE976 FERFQEMCYK986 AYLAIRQHAN996 LFINLFSMML 1006 GSGMPELQSF1016 DDIAYIRKTL1026 ALDKTEQEAL1036 EYFMKQMNDA1046 HHGGWTTK |
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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 .70V or .70V2 or .70V3 or :370V;style chemicals stick;color identity;select .A:-2 or .A:725 or .A:726 or .A:727 or .A:364 or .A:605 or .A:1016; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 4-Amino-1-Boc-piperidine | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragments 6 and 24 | PDB:5SWP | ||||
| Method | X-ray diffraction | Resolution | 3.41 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPTTFQGA-3 MGSMPPRPSG8 ELWGIHLMPP18 RILVECLLPN28 GMIVTLECLR 38 EATLITIKHE48 LFKEARKYPL58 HQLLQDESSY68 IFVSVTQEAE78 REEFFDETRR 88 LCDLRLFQPF98 LKVIEPVGNR108 EEKILNREIG118 FAIGMPVCEF128 DMVKDPEVQD 138 FRRNILNVCK148 EAVDLRDLNS158 PHSRAMYVYP168 PNVESSPELP178 KHIYNKLDKG 188 QIIVVIWVIV198 SPNNDKQKYT208 LKINHDCVPE218 QVIAEAIRKK228 TRSMLLSSEQ 238 LKLCVLEYQG248 KYILKVCGCD258 EYFLEKYPLS268 QYKYIRSCIM278 LGRMPNLMLM 288 AKESLYSQLP298 MDCFTMPSYS308 NGETSTKSLW328 VINSALRIKI338 LCATYVNVNI 348 RDIDKIYVRT358 GIYHGGEPLC368 DNVNTQRVPC378 SNPRWNEWLN388 YDIYIPDLPR 398 AARLCLSICS408 VEEHCPLAWG425 NINLFDYTDT435 LVSGKMALNL445 WPVPHGLEDL 455 LNPIGVTGSN465 PNKETPCLEL475 EFDWFSSVVK485 FPDMSVIEEH495 ANWSVSREAG 505 FSYSHAGLSN515 RLARDNELRE525 NDKEQLKAIS535 TRDPLSEITE545 QEKDFLWSHR 555 HYCVTIPEIL565 PKLLLSVKWN575 SRDEVAQMYC585 LVKDWPPIKP595 EQAMELLDCN 605 YPDPMVRGFA615 VRCLEKYLTD625 DKLSQYLIQL635 VQVLKYEQYL645 DNLLVRFLLK 655 KALTNQRIGH665 FFFWHLKSEM675 HNKTVSQRFG685 LLLESYCRAC695 GMYLKHLNRQ 705 VEAMEKLINL715 TDILKQEKKD725 ETQKVQMKFL735 VEQMRRPDFM745 DALQGFLSPL 755 NPAHQLGNLR765 LEECRIMSSA775 KRPLWLNWEN785 PDIMELLFQN796 NEIIFKNGDD 806 LRQDMLTLQI816 IRIMENIWQN826 QGLDLRMLPY836 GCLSIGDCVG846 LIEVVRNSHT 856 IMQIQCKGGL866 KGALQFNSHT876 LHQWLKDKNK886 GEIYDAAIDL896 FTRSCAGYCV 906 ATFILGIGDR916 HNSNIMVKDD926 GQLFHIDFGH936 FLDHKKKKFG946 YKRERVPFVL 956 TQDFLIVISK966 GAQECTKTRE976 FERFQEMCYK986 AYLAIRQHAN996 LFINLFSMML 1006 GSGMPELQSF1016 DDIAYIRKTL1026 ALDKTEQEAL1036 EYFMKQMNDA1046 HHGGWTTK |
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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 .70W or .70W2 or .70W3 or :370W;style chemicals stick;color identity;select .A:84 or .A:87 or .A:115 or .A:119 or .A:170 or .A:271 or .A:629 or .A:630 or .A:666 or .A:703 or .A:704 or .A:707 or .A:755 or .A:818 or .A:838; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-Hydroxybenzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragment 29 | PDB:5SXJ | ||||
| Method | X-ray diffraction | Resolution | 3.42 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPTTQGAM-2 PRSGELWGIH14 LMPPRILVEC24 LLPNGMIVTL34 ECLREATLIT 44 IKHELFKEAR54 KYPLHQLLQD64 ESSYIFVSVT74 QEAEREEFFD84 ETRRLCDLRL 94 FQPFLKVIEP104 VGNREEKILN114 REIGFAIGMP124 VCEFDMVKDP134 EVQDFRRNIL 144 NVCKEAVDLR154 DLNPHSRAMY165 VYPPNVESSP175 ELPKHIYNKL185 DKGQIIVVIW 195 VIVSPNNDKQ205 KYTLKINHDC215 VPEQVIAEAI225 RKKTRSMLLS235 SEQLKLCVLE 245 YQGKYILKVC255 GCDEYFLEKY265 PLSQYKYIRS275 CIMLGRMPNL285 MLMAKESLYS 295 QLPMDCFTMP305 SYSPYMNGET322 STKSLWVINS332 ALRIKILCAT342 YVNVNIRDID 352 KIYVRTGIYH362 GGEPLCDNVN372 TQRVPCSNPR382 WNEWLNYDIY392 IPDLPRAARL 402 CLSICSVCPL422 AWGNINLFDY432 TDTLVSGKMA442 LNLWPVPHGL452 EDLLNPIGVT 462 GSNPNKETPC472 LELEFDWFSS482 VVKFPDMSVI492 EEHANWSVSR502 EAGFSYSHAG 512 LSNRNELREN526 DKEQLKAIST536 RDPLSEITEQ546 EKDFLWSHRH556 YCVTIPEILP 566 KLLLSVKWNS576 RDEVAQMYCL586 VKDWPPIKPE596 QAMELLDCNY606 PDPMVRGFAV 616 RCLEKYLTDD626 KLSQYLIQLV636 QVLKYEQYLD646 NLLVRFLLKK656 ALTNQRIGHF 666 FFWHLKSEMH676 NKTVSQRFGL686 LLESYCRACG696 MYLKHLNRQV706 EAMEKLINLT 716 DILKQEKKDE726 TQKVQMKFLV736 EQMRRPDFMD746 ALQGFLSPLN756 PAHQLGNLRL 766 EECRIMSSAK776 RPLWLNWENP786 DIMELLFQNN797 EIIFKNGDDL807 RQDMLTLQII 817 RIMENIWQNQ827 GLDLRMLPYG837 CLSIGDCVGL847 IEVVRNSHTI857 MQIQCKGGLL 870 QFNSHTLHQW880 LKDKNKGEIY890 DAAIDLFTRS900 CAGYCVATFI910 LGIGDRHNSN 920 IMVKDDGQLF930 HIDFGHFLDH940 KKKKFKRERV952 PFVLTQDFLI962 VISKGAQECT 972 KTREFERFQE982 MCYKAYLAIR992 QHANLFINLF1002 SMMLGSGMPE1012 LQSFDDIAYI 1022 RKTLALDKTE1032 QEALEYFMKQ1042 MNDAHHGGW
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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 .BHO or .BHO2 or .BHO3 or :3BHO;style chemicals stick;color identity;select .A:395 or .A:502 or .A:516 or .A:576 or .A:577 or .A:578 or .A:858 or .A:917 or .A:918 or .A:919; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(4-Hydroxyphenyl)propionic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragment 9 | PDB:5SXF | ||||
| Method | X-ray diffraction | Resolution | 3.46 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPGAMRPS6 SGELWGIHLM16 PPRILVECLL26 PNGMIVTLEC36 LREATLITIK 46 HELFKEARKY56 PLHQLLQDES66 SYIFVSVTQE76 AEREEFFDET86 RRLCDLRLFQ 96 PFLKVIEPVG106 NREEKILNRE116 IGFAIGMPVC126 EFDMVKDPEV136 QDFRRNILNV 146 CKEAVDLRDL156 NSPHSRAMYV166 YPPNVESSPE176 LPKHIYNKLD186 KGQIIVVIWV 196 IVPNNDKQKY207 TLKINHDCVP217 EQVIAEAIRK227 KTRSMLLSSE237 QLKLCVLEYQ 247 GKYILKVCGC257 DEYFLEKYPL267 SQYKYIRSCI277 MLGRMPNLML287 MAKESLYSQL 297 PMDCFTMPSY307 STKSLWVINS332 ALRIKILCAT342 YVNVNIRDID352 KIYVRTGIYH 362 GGEPLCDNVN372 TQRVPCSNPR382 WNEWLNYDIY392 IPDLPRAARL402 CLSICSVHCP 421 LAWGNINLFD431 YTDTLVSGKM441 ALNLWPVPHG451 LEDLLNPIGV461 TGSNPNKETP 471 CLELEFDWFS481 SVVKFPDMSV491 IEEHANWSVS501 REAGFSYSHA511 GLELRENDKE 529 QLKAISTRDP539 LSEITEQEKD549 FLWSHRHYCV559 TIPEILPKLL569 LSVKWNSRDE 579 VAQMYCLVKD589 WPPIKPEQAM599 ELLDCNYPDP609 MVRGFAVRCL619 EKYLTDDKLS 629 QYLIQLVQVL639 KYEQYLDNLL649 VRFLLKKALT659 NQRIGHFFFW669 HLKSEMHNKT 679 VSQRFGLLLE689 SYCRACGMYL699 KHLNRQVEAM709 EKLINLTDIL719 KQEKKDETQK 729 VQMKFLVEQM739 RRPDFMDALQ749 GFLSPLNPAH759 QLGNLRLEEC769 RIMSSAKRPL 779 WLNWENPDIM789 ELLFQNNEII800 FKNGDDLRQD810 MLTLQIIRIM820 ENIWQNQGLD 830 LRMLPYGCLS840 IGDCVGLIEV850 VRNSHTIMQI860 QCKGGLKFNS874 HTLHQWLKDK 884 NKGEIYDAAI894 DLFTRSCAGY904 CVATFILGIG914 DRHNSNIMVK924 DDGQLFHIDF 934 GHFLDHKKKK944 RERVPFVLTQ958 DFLIVISKGA968 QECTKTREFE978 RFQEMCYKAY 988 LAIRQHANLF998 INLFSMMLGS1008 GMPELQSFDD1018 IAYIRKTLAL1028 DKTEQEALEY 1038 FMKQMNDAHH1048 GGW
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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 .HPP or .HPP2 or .HPP3 or :3HPP;style chemicals stick;color identity;select .A:620 or .A:621 or .A:622 or .A:623 or .A:624 or .A:625 or .A:656; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Amino-6-methylpyridine | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragments 12 and 15 | PDB:5SX8 | ||||
| Method | X-ray diffraction | Resolution | 3.47 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPTFQGAM-2 GPPRPSSGEL10 WGIHLMPPRI20 LVECLLPNGM30 IVTLECLREA 40 TLITIKHELF50 KEARKYPLHQ60 LLQDESSYIF70 VSVTQEAERE80 EFFDETRRLC 90 DLRLFQPFLK100 VIEPVGNREE110 KILNREIGFA120 IGMPVCEFDM130 VKDPEVQDFR 140 RNILNVCKEA150 VDLRDLNSPH160 SRAMYVYPPN170 VESSPELPKH180 IYNKLDKGQI 190 IVVIWVIVSP200 NNDKQKYTLK210 INHDCVPEQV220 IAEAIRKKTR230 SMLLSSEQLK 240 LCVLEYQGKY250 ILKVCGCDEY260 FLEKYPLSQY270 KYIRSCIMLG280 RMPNLMLMAK 290 ESLYSQLPMD300 CFTMPSYSNG320 ETSTKSLWVI330 NSALRIKILC340 ATYVNVNIRD 350 IDKIYVRTGI360 YHGGEPLCDN370 VNTQRVPCSN380 PRWNEWLNYD390 IYIPDLPRAA 400 RLCLSICSVE418 HCPLAWGNIN428 LFDYTDTLVS438 GKMALNLWPV448 PHGLEDLLNP 458 IGVTGSNPNK468 ETPCLELEFD478 WFSSVVKFPD488 MSVIEEHANW498 SVSREAGFSY 508 SHAGLSNRLA518 RDRENDKEQL531 KAISTRDPLS541 EITEQEKDFL551 WSHRHYCVTI 561 PEILPKLLLS571 VKWNSRDEVA581 QMYCLVKDWP591 PIKPEQAMEL601 LDCNYPDPMV 611 RGFAVRCLEK621 YLTDDKLSQY631 LIQLVQVLKY641 EQYLDNLLVR651 FLLKKALTNQ 661 RIGHFFFWHL671 KSEMHNKTVS681 QRFGLLLESY691 CRACGMYLKH701 LNRQVEAMEK 711 LINLTDILKQ721 EKKDETQKVQ731 MKFLVEQMRR741 PDFMDALQGF751 LSPLNPAHQL 761 GNLRLEECRI771 MSSAKRPLWL781 NWENPDIMEL792 LFQNNEIIFK802 NGDDLRQDML 812 TLQIIRIMEN822 IWQNQGLDLR832 MLPYGCLSIG842 DCVGLIEVVR852 NSHTIMQIQC 862 KGGLKGALQF872 NSHTLHQWLK882 DKNKGEIYDA892 AIDLFTRSCA902 GYCVATFILG 912 IGDRHNSNIM922 VKDDGQLFHI932 DFGHFLDHKK942 KKFGYKRERV952 PFVLTQDFLI 962 VISKGAQECT972 KTREFERFQE982 MCYKAYLAIR992 QHANLFINLF1002 SMMLGSGMPE 1012 LQSFDDIAYI1022 RKTLALDKTE1032 QEALEYFMKQ1042 MNDAHHGGWT1052 TK |
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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 .71M or .71M2 or .71M3 or :371M;style chemicals stick;color identity;select .A:364 or .A:605 or .A:77 or .A:78 or .A:130; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Lumazine | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragments 12 and 15 | PDB:5SX8 | ||||
| Method | X-ray diffraction | Resolution | 3.47 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPTFQGAM-2 GPPRPSSGEL10 WGIHLMPPRI20 LVECLLPNGM30 IVTLECLREA 40 TLITIKHELF50 KEARKYPLHQ60 LLQDESSYIF70 VSVTQEAERE80 EFFDETRRLC 90 DLRLFQPFLK100 VIEPVGNREE110 KILNREIGFA120 IGMPVCEFDM130 VKDPEVQDFR 140 RNILNVCKEA150 VDLRDLNSPH160 SRAMYVYPPN170 VESSPELPKH180 IYNKLDKGQI 190 IVVIWVIVSP200 NNDKQKYTLK210 INHDCVPEQV220 IAEAIRKKTR230 SMLLSSEQLK 240 LCVLEYQGKY250 ILKVCGCDEY260 FLEKYPLSQY270 KYIRSCIMLG280 RMPNLMLMAK 290 ESLYSQLPMD300 CFTMPSYSNG320 ETSTKSLWVI330 NSALRIKILC340 ATYVNVNIRD 350 IDKIYVRTGI360 YHGGEPLCDN370 VNTQRVPCSN380 PRWNEWLNYD390 IYIPDLPRAA 400 RLCLSICSVE418 HCPLAWGNIN428 LFDYTDTLVS438 GKMALNLWPV448 PHGLEDLLNP 458 IGVTGSNPNK468 ETPCLELEFD478 WFSSVVKFPD488 MSVIEEHANW498 SVSREAGFSY 508 SHAGLSNRLA518 RDRENDKEQL531 KAISTRDPLS541 EITEQEKDFL551 WSHRHYCVTI 561 PEILPKLLLS571 VKWNSRDEVA581 QMYCLVKDWP591 PIKPEQAMEL601 LDCNYPDPMV 611 RGFAVRCLEK621 YLTDDKLSQY631 LIQLVQVLKY641 EQYLDNLLVR651 FLLKKALTNQ 661 RIGHFFFWHL671 KSEMHNKTVS681 QRFGLLLESY691 CRACGMYLKH701 LNRQVEAMEK 711 LINLTDILKQ721 EKKDETQKVQ731 MKFLVEQMRR741 PDFMDALQGF751 LSPLNPAHQL 761 GNLRLEECRI771 MSSAKRPLWL781 NWENPDIMEL792 LFQNNEIIFK802 NGDDLRQDML 812 TLQIIRIMEN822 IWQNQGLDLR832 MLPYGCLSIG842 DCVGLIEVVR852 NSHTIMQIQC 862 KGGLKGALQF872 NSHTLHQWLK882 DKNKGEIYDA892 AIDLFTRSCA902 GYCVATFILG 912 IGDRHNSNIM922 VKDDGQLFHI932 DFGHFLDHKK942 KKFGYKRERV952 PFVLTQDFLI 962 VISKGAQECT972 KTREFERFQE982 MCYKAYLAIR992 QHANLFINLF1002 SMMLGSGMPE 1012 LQSFDDIAYI1022 RKTLALDKTE1032 QEALEYFMKQ1042 MNDAHHGGWT1052 TK |
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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 .LUZ or .LUZ2 or .LUZ3 or :3LUZ;style chemicals stick;color identity;select .A:133 or .A:135 or .A:441 or .A:462 or .A:463 or .A:464 or .A:682; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Fluoro-4-methoxyaniline | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragments 17 and 27 | PDB:5SWT | ||||
| Method | X-ray diffraction | Resolution | 3.49 Å | Mutation | No | [2] |
| PDB Sequence |
MSYYHHHHHH
-18 DYDIPTTFQG-4 AMGSMPPRPS6 GELWGIHLMP17 PRILVECLLP27 NGMIVTLECL 37 REATLITIKH47 ELFKEARKYP57 LHQLLQDESS67 YIFVSVTQEA77 EREEFFDETR 87 RLCDLRLFQP97 FLKVIEPVGN107 REEKILNREI117 GFAIGMPVCE127 FDMVKDPEVQ 137 DFRRNILNVC147 KEAVDLRDLN157 SPHSRAMYVY167 PPNVESSPEL177 PKHIYNKLDK 187 GQIIVVIWVI197 VSPNNDKQKY207 TLKINHDCVP217 EQVIAEAIRK227 KTRSMLLSSE 237 QLKLCVLEYQ247 GKYILKVCGC257 DEYFLEKYPL267 SQYKYIRSCI277 MLGRMPNLML 287 MAKESLYSQL297 PMDCFTMPSY307 SGETSTKSLW328 VINSALRIKI338 LCATYVNVNI 348 RDIDKIYVRT358 GIYHGGEPLC368 DNVNTQRVPC378 SNPRWNEWLN388 YDIYIPDLPR 398 AARLCLSICS408 VEEHCPLAWG425 NINLFDYTDT435 LVSGKMALNL445 WPVPHGLEDL 455 LNPIGVTGSN465 PNKETPCLEL475 EFDWFSSVVK485 FPDMSVIEEH495 ANWSVSREAG 505 FSYSHAGLSN515 RLARDNELRE525 NDKEQLKAIS535 TRDPLSEITE545 QEKDFLWSHR 555 HYCVTIPEIL565 PKLLLSVKWN575 SRDEVAQMYC585 LVKDWPPIKP595 EQAMELLDCN 605 YPDPMVRGFA615 VRCLEKYLTD625 DKLSQYLIQL635 VQVLKYEQYL645 DNLLVRFLLK 655 KALTNQRIGH665 FFFWHLKSEM675 HNKTVSQRFG685 LLLESYCRAC695 GMYLKHLNRQ 705 VEAMEKLINL715 TDILKQEKKD725 ETQKVQMKFL735 VEQMRRPDFM745 DALQGFLSPL 755 NPAHQLGNLR765 LEECRIMSSA775 KRPLWLNWEN785 PDIMELLFQN796 NEIIFKNGDD 806 LRQDMLTLQI816 IRIMENIWQN826 QGLDLRMLPY836 GCLSIGDCVG846 LIEVVRNSHT 856 IMQIQCKGGL866 KGALQFNSHT876 LHQWLKDKNK886 GEIYDAAIDL896 FTRSCAGYCV 906 ATFILGIGDR916 HNSNIMVKDD926 GQLFHIDFGH936 FLDHKKKKFG946 KRERVPFVLT 957 QDFLIVISKG967 AQECTKTREF977 ERFQEMCYKA987 YLAIRQHANL997 FINLFSMMLG 1007 SGMPELQSFD1017 DIAYIRKTLA1027 LDKTEQEALE1037 YFMKQMNDAH1047 HGGWTTK |
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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 .71B or .71B2 or .71B3 or :371B;style chemicals stick;color identity;select .A:84 or .A:86 or .A:704 or .A:707; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-Hydroxypyridine | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragments 17 and 27 | PDB:5SWT | ||||
| Method | X-ray diffraction | Resolution | 3.49 Å | Mutation | No | [2] |
| PDB Sequence |
MSYYHHHHHH
-18 DYDIPTTFQG-4 AMGSMPPRPS6 GELWGIHLMP17 PRILVECLLP27 NGMIVTLECL 37 REATLITIKH47 ELFKEARKYP57 LHQLLQDESS67 YIFVSVTQEA77 EREEFFDETR 87 RLCDLRLFQP97 FLKVIEPVGN107 REEKILNREI117 GFAIGMPVCE127 FDMVKDPEVQ 137 DFRRNILNVC147 KEAVDLRDLN157 SPHSRAMYVY167 PPNVESSPEL177 PKHIYNKLDK 187 GQIIVVIWVI197 VSPNNDKQKY207 TLKINHDCVP217 EQVIAEAIRK227 KTRSMLLSSE 237 QLKLCVLEYQ247 GKYILKVCGC257 DEYFLEKYPL267 SQYKYIRSCI277 MLGRMPNLML 287 MAKESLYSQL297 PMDCFTMPSY307 SGETSTKSLW328 VINSALRIKI338 LCATYVNVNI 348 RDIDKIYVRT358 GIYHGGEPLC368 DNVNTQRVPC378 SNPRWNEWLN388 YDIYIPDLPR 398 AARLCLSICS408 VEEHCPLAWG425 NINLFDYTDT435 LVSGKMALNL445 WPVPHGLEDL 455 LNPIGVTGSN465 PNKETPCLEL475 EFDWFSSVVK485 FPDMSVIEEH495 ANWSVSREAG 505 FSYSHAGLSN515 RLARDNELRE525 NDKEQLKAIS535 TRDPLSEITE545 QEKDFLWSHR 555 HYCVTIPEIL565 PKLLLSVKWN575 SRDEVAQMYC585 LVKDWPPIKP595 EQAMELLDCN 605 YPDPMVRGFA615 VRCLEKYLTD625 DKLSQYLIQL635 VQVLKYEQYL645 DNLLVRFLLK 655 KALTNQRIGH665 FFFWHLKSEM675 HNKTVSQRFG685 LLLESYCRAC695 GMYLKHLNRQ 705 VEAMEKLINL715 TDILKQEKKD725 ETQKVQMKFL735 VEQMRRPDFM745 DALQGFLSPL 755 NPAHQLGNLR765 LEECRIMSSA775 KRPLWLNWEN785 PDIMELLFQN796 NEIIFKNGDD 806 LRQDMLTLQI816 IRIMENIWQN826 QGLDLRMLPY836 GCLSIGDCVG846 LIEVVRNSHT 856 IMQIQCKGGL866 KGALQFNSHT876 LHQWLKDKNK886 GEIYDAAIDL896 FTRSCAGYCV 906 ATFILGIGDR916 HNSNIMVKDD926 GQLFHIDFGH936 FLDHKKKKFG946 KRERVPFVLT 957 QDFLIVISKG967 AQECTKTREF977 ERFQEMCYKA987 YLAIRQHANL997 FINLFSMMLG 1007 SGMPELQSFD1017 DIAYIRKTLA1027 LDKTEQEALE1037 YFMKQMNDAH1047 HGGWTTK |
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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 .71A or .71A2 or .71A3 or :371A;style chemicals stick;color identity;select .A:364 or .A:605 or .A:1016; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2R)-3-{[(R)-Hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with diC4-PIP2 | PDB:4OVV | ||||
| Method | X-ray diffraction | Resolution | 3.50 Å | Mutation | No | [19] |
| PDB Sequence |
MSYYHHHHHH
-19 DYDIPTTRPS6 SGELWGIHLM16 PPRILVECLL26 PNGMIVTLEC36 LREATLITIK 46 HELFKEARKY56 PLHQLLQDES66 SYIFVSVTQE76 AEREEFFDET86 RRLCDLRLFQ 96 PFLKVIEPVG106 NREEKILNRE116 IGFAIGMPVC126 EFDMVKDPEV136 QDFRRNILNV 146 CKEAVDLRDL156 NSPHSRAMYV166 YPPNVESSPE176 LPKHIYNKLD186 KGQIIVVIWV 196 IVSPNNDKQK206 YTLKINHDCV216 PEQVIAEAIR226 KKTRSMLLSS236 EQLKLCVLEY 246 QGKYILKVCG256 CDEYFLEKYP266 LSQYKYIRSC276 IMLGRMPNLM286 LMAKESLYSQ 296 LPMDCFTMPS306 YSETSTKSLW328 VINSALRIKI338 LCATYVNVNI348 RDIDKIYVRT 358 GIYHGGEPLC368 DNVNTQRVPC378 SNPRWNEWLN388 YDIYIPDLPR398 AARLCLSICS 408 VEHCPLAWGN426 INLFDYTDTL436 VSGKMALNLW446 PVPHGLEDLL456 NPIGVTGSNP 466 NKETPCLELE476 FDWFSSVVKF486 PDMSVIEEHA496 NWSVSREAGF506 SYSHAGLSDN 521 ELRENDKEQL531 KAISTRDPLS541 EITEQEKDFL551 WSHRHYCVTI561 PEILPKLLLS 571 VKWNSRDEVA581 QMYCLVKDWP591 PIKPEQAMEL601 LDCNYPDPMV611 RGFAVRCLEK 621 YLTDDKLSQY631 LIQLVQVLKY641 EQYLDNLLVR651 FLLKKALTNQ661 RIGHFFFWHL 671 KSEMHNKTVS681 QRFGLLLESY691 CRACGMYLKH701 LNRQVEAMEK711 LINLTDILKQ 721 EKKDETQKVQ731 MKFLVEQMRR741 PDFMDALQGF751 LSPLNPAHQL761 GNLRLEECRI 771 MSSAKRPLWL781 NWENPDIMSE791 LLFQNNEIIF801 KNGDDLRQDM811 LTLQIIRIME 821 NIWQNQGLDL831 RMLPYGCLSI841 GDCVGLIEVV851 RNSHTIMQIQ861 CKGGLKGALQ 871 FNSHTLHQWL881 KDKNKGEIYD891 AAIDLFTRSC901 AGYCVATFIL911 GIGDRHNSNI 921 MVKDDGQLFH931 IDFGHFLDHK941 KKKFGYKRER951 VPFVLTQDFL961 IVISKGAQEC 971 TKTREFERFQ981 EMCYKAYLAI991 RQHANLFINL1001 FSMMLGSGMP1011 ELQSFDDIAY 1021 IRKTLALDKT1031 EQEALEYFMK1041 QMNDAHHGGW1051 TT
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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 .PBU or .PBU2 or .PBU3 or :3PBU;style chemicals stick;color identity;select .A:775 or .A:776 or .A:941 or .A:12 or .A:13 or .A:17 or .A:18 or .A:722; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-Amino-4-methyl-3-nitropyridine | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragments 4 and 19 | PDB:5SWO | ||||
| Method | X-ray diffraction | Resolution | 3.50 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPTSMPPR4 PSSGELWGIH14 LMPPRILVEC24 LLPNGMIVTL34 ECLREATLIT 44 IKHELFKEAR54 KYPLHQLLQD64 ESSYIFVSVT74 QEAEREEFFD84 ETRRLCDLRL 94 FQPFLKVIEP104 VGNREEKILN114 REIGFAIGMP124 VCEFDMVKDP134 EVQDFRRNIL 144 NVCKEAVDLR154 DLNSPHSRAM164 YVYPPNVESS174 PELPKHIYNK184 LDKGQIIVVI 194 WVIVSPNNDK204 QKYTLKINHD214 CVPEQVIAEA224 IRKKTRSMLL234 SSEQLKLCVL 244 EYQGKYILKV254 CGCDEYFLEK264 YPLSQYKYIR274 SCIMLGRMPN284 LMLMAKESLY 294 SQLPMDCFTM304 PSYSNGETST324 KSLWVINSAL334 RIKILCATYV344 NVNIRDIDKI 354 YVRTGIYHGG364 EPLCDNVNTQ374 RVPCSNPRWN384 EWLNYDIYIP394 DLPRAARLCL 404 SICSVEEHCP421 LAWGNINLFD431 YTDTLVSGKM441 ALNLWPVPHG451 LEDLLNPIGV 461 TGSNPNKETP471 CLELEFDWFS481 SVVKFPDMSV491 IEEHANWSVS501 REAGFSYSHA 511 GLSNRLARDN521 ELRENDKEQL531 KAISTRDPLS541 EITEQEKDFL551 WSHRHYCVTI 561 PEILPKLLLS571 VKWNSRDEVA581 QMYCLVKDWP591 PIKPEQAMEL601 LDCNYPDPMV 611 RGFAVRCLEK621 YLTDDKLSQY631 LIQLVQVLKY641 EQYLDNLLVR651 FLLKKALTNQ 661 RIGHFFFWHL671 KSEMHNKTVS681 QRFGLLLESY691 CRACGMYLKH701 LNRQVEAMEK 711 LINLTDILKQ721 EKKDETQKVQ731 MKFLVEQMRR741 PDFMDALQGF751 LSPLNPAHQL 761 GNLRLEECRI771 MSSAKRPLWL781 NWENPDIMEL792 LFQNNEIIFK802 NGDDLRQDML 812 TLQIIRIMEN822 IWQNQGLDLR832 MLPYGCLSIG842 DCVGLIEVVR852 NSHTIMQIQC 862 KGGLKGALQF872 NSHTLHQWLK882 DKNKGEIYDA892 AIDLFTRSCA902 GYCVATFILG 912 IGDRHNSNIM922 VKDDGQLFHI932 DFGHFLDHKK942 KKFGYKRERV952 PFVLTQDFLI 962 VISKGAQECT972 KTREFERFQE982 MCYKAYLAIR992 QHANLFINLF1002 SMMLGSGMPE 1012 LQSFDDIAYI1022 RKTLALDKTE1032 QEALEYFMKQ1042 MNDAHHGGWT1052 |
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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 .2ZV or .2ZV2 or .2ZV3 or :32ZV;style chemicals stick;color identity;select .A:542 or .A:605 or .A:1016; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-Methoxybenzoic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragment 22 | PDB:5SXD | ||||
| Method | X-ray diffraction | Resolution | 3.50 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPTTQGAS0 MPPRPSGELW11 GIHLMPPRIL21 VECLLPNGMI31 VTLECLREAT 41 LITIKHELFK51 EARKYPLHQL61 LQDESSYIFV71 SVTQEAEREE81 FFDETRRLCD 91 LRLFQPFLKV101 IEPVGNREEK111 ILNREIGFAI121 GMPVCEFDMV131 KDPEVQDFRR 141 NILNVCKEAV151 DLRDLNSPHS161 RAMYVYPPNV171 ESSPELPKHI181 YNKLDKGQII 191 VVIWVIVSPN201 NDKQKYTLKI211 NHDCVPEQVI221 AEAIRKKTRS231 MLLSSEQLKL 241 CVLEYQGKYI251 LKVCGCDEYF261 LEKYPLSQYK271 YIRSCIMLGR281 MPNLMLMAKE 291 SLYSQLPMDC301 FTMPSYSTST324 KSLWVINSAL334 RIKILCATYV344 NVNIRDIDKI 354 YVRTGIYHGG364 EPLCDNVNTQ374 RVPCSNPRWN384 EWLNYDIYIP394 DLPRAARLCL 404 SICSVHCPLA423 WGNINLFDYT433 DTLVSGKMAL443 NLWPVPHGLE453 DLLNPIGVTG 463 SNPNKETPCL473 ELEFDWFSSV483 VKFPDMSVIE493 EHANWSVSRE503 AGFSYSHAGL 513 SNRLARDNEL523 RENDKEQLKA533 ISTRDPLSEI543 TEQEKDFLWS553 HRHYCVTIPE 563 ILPKLLLSVK573 WNSRDEVAQM583 YCLVKDWPPI593 KPEQAMELLD603 CNYPDPMVRG 613 FAVRCLEKYL623 TDDKLSQYLI633 QLVQVLKYEQ643 YLDNLLVRFL653 LKKALTNQRI 663 GHFFFWHLKS673 EMHNKTVSQR683 FGLLLESYCR693 ACGMYLKHLN703 RQVEAMEKLI 713 NLTDILKQEK723 KDETQKVQMK733 FLVEQMRRPD743 FMDALQGFLS753 PLNPAHQLGN 763 LRLEECRIMS773 SAKRPLWLNW783 ENPDIMELLF794 QNNEIIFKNG804 DDLRQDMLTL 814 QIIRIMENIW824 QNQGLDLRML834 PYGCLSIGDC844 VGLIEVVRNS854 HTIMQIQCKG 864 GLKGALQFNS874 HTLHQWLKDK884 NKGEIYDAAI894 DLFTRSCAGY904 CVATFILGIG 914 DRHNSNIMVK924 DDGQLFHIDF934 GHFLDHKKKK944 FGKRERVPFV955 LTQDFLIVIS 965 KGAQECTKTR975 EFERFQEMCY985 KAYLAIRQHA995 NLFINLFSMM1005 LGSGMPELQS 1015 FDDIAYIRKT1025 LALDKTEQEA1035 LEYFMKQMND1045 AHHGGWTTK
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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 .71F or .71F2 or .71F3 or :371F;style chemicals stick;color identity;select .A:364 or .A:570 or .A:605 or .A:1016; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 2-Methyl-5-nitro-1H-indole | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragments 4 and 19 | PDB:5SWO | ||||
| Method | X-ray diffraction | Resolution | 3.50 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPTSMPPR4 PSSGELWGIH14 LMPPRILVEC24 LLPNGMIVTL34 ECLREATLIT 44 IKHELFKEAR54 KYPLHQLLQD64 ESSYIFVSVT74 QEAEREEFFD84 ETRRLCDLRL 94 FQPFLKVIEP104 VGNREEKILN114 REIGFAIGMP124 VCEFDMVKDP134 EVQDFRRNIL 144 NVCKEAVDLR154 DLNSPHSRAM164 YVYPPNVESS174 PELPKHIYNK184 LDKGQIIVVI 194 WVIVSPNNDK204 QKYTLKINHD214 CVPEQVIAEA224 IRKKTRSMLL234 SSEQLKLCVL 244 EYQGKYILKV254 CGCDEYFLEK264 YPLSQYKYIR274 SCIMLGRMPN284 LMLMAKESLY 294 SQLPMDCFTM304 PSYSNGETST324 KSLWVINSAL334 RIKILCATYV344 NVNIRDIDKI 354 YVRTGIYHGG364 EPLCDNVNTQ374 RVPCSNPRWN384 EWLNYDIYIP394 DLPRAARLCL 404 SICSVEEHCP421 LAWGNINLFD431 YTDTLVSGKM441 ALNLWPVPHG451 LEDLLNPIGV 461 TGSNPNKETP471 CLELEFDWFS481 SVVKFPDMSV491 IEEHANWSVS501 REAGFSYSHA 511 GLSNRLARDN521 ELRENDKEQL531 KAISTRDPLS541 EITEQEKDFL551 WSHRHYCVTI 561 PEILPKLLLS571 VKWNSRDEVA581 QMYCLVKDWP591 PIKPEQAMEL601 LDCNYPDPMV 611 RGFAVRCLEK621 YLTDDKLSQY631 LIQLVQVLKY641 EQYLDNLLVR651 FLLKKALTNQ 661 RIGHFFFWHL671 KSEMHNKTVS681 QRFGLLLESY691 CRACGMYLKH701 LNRQVEAMEK 711 LINLTDILKQ721 EKKDETQKVQ731 MKFLVEQMRR741 PDFMDALQGF751 LSPLNPAHQL 761 GNLRLEECRI771 MSSAKRPLWL781 NWENPDIMEL792 LFQNNEIIFK802 NGDDLRQDML 812 TLQIIRIMEN822 IWQNQGLDLR832 MLPYGCLSIG842 DCVGLIEVVR852 NSHTIMQIQC 862 KGGLKGALQF872 NSHTLHQWLK882 DKNKGEIYDA892 AIDLFTRSCA902 GYCVATFILG 912 IGDRHNSNIM922 VKDDGQLFHI932 DFGHFLDHKK942 KKFGYKRERV952 PFVLTQDFLI 962 VISKGAQECT972 KTREFERFQE982 MCYKAYLAIR992 QHANLFINLF1002 SMMLGSGMPE 1012 LQSFDDIAYI1022 RKTLALDKTE1032 QEALEYFMKQ1042 MNDAHHGGWT1052 |
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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 .70T or .70T2 or .70T3 or :370T;style chemicals stick;color identity;select .A:170 or .A:271 or .A:629 or .A:630 or .A:666 or .A:755 or .A:818 or .A:838 or .A:839; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-Aminobenzonitrile | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragments 19 and 28 | PDB:5SXE | ||||
| Method | X-ray diffraction | Resolution | 3.51 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPQGAMGS0 MPPRPSGELW11 GIHLMPPRIL21 VECLLPNGMI31 VTLECLREAT 41 LITIKHELFK51 EARKYPLHQL61 LQDESSYIFV71 SVTQEAEREE81 FFDETRRLCD 91 LRLFQPFLKV101 IEPVGNREEK111 ILNREIGFAI121 GMPVCEFDMV131 KDPEVQDFRR 141 NILNVCKEAV151 DLRDLNSPHS161 RAMYVYPPNV171 ESSPELPKHI181 YNKLDKGQII 191 VVIWVIVSPN201 NDKQKYTLKI211 NHDCVPEQVI221 AEAIRKKTRS231 MLLSSEQLKL 241 CVLEYQGKYI251 LKVCGCDEYF261 LEKYPLSQYK271 YIRSCIMLGR281 MPNLMLMAKE 291 SLYSQLPMDC301 FTMPSYSTST324 KSLWVINSAL334 RIKILCATYV344 NVNIRDIDKI 354 YVRTGIYHGG364 EPLCDNVNTQ374 RVPCSNPRWN384 EWLNYDIYIP394 DLPRAARLCL 404 SICSVHCPLA423 WGNINLFDYT433 DTLVSGKMAL443 NLWPVPHGLE453 DLLNPIGVTG 463 SNPNKETPCL473 ELEFDWFSSV483 VKFPDMSVIE493 EHANWSVSRE503 AGFSYSHAGL 513 SNRLARDNEL523 RENDKEQLKA533 ISTRDPLSEI543 TEQEKDFLWS553 HRHYCVTIPE 563 ILPKLLLSVK573 WNSRDEVAQM583 YCLVKDWPPI593 KPEQAMELLD603 CNYPDPMVRG 613 FAVRCLEKYL623 TDDKLSQYLI633 QLVQVLKYEQ643 YLDNLLVRFL653 LKKALTNQRI 663 GHFFFWHLKS673 EMHNKTVSQR683 FGLLLESYCR693 ACGMYLKHLN703 RQVEAMEKLI 713 NLTDILKQEK723 KDETQKVQMK733 FLVEQMRRPD743 FMDALQGFLS753 PLNPAHQLGN 763 LRLEECRIMS773 SAKRPLWLNW783 ENPDIMELLF794 QNNEIIFKNG804 DDLRQDMLTL 814 QIIRIMENIW824 QNQGLDLRML834 PYGCLSIGDC844 VGLIEVVRNS854 HTIMQIQCKG 864 GLKGALQFNS874 HTLHQWLKDK884 NKGEIYDAAI894 DLFTRSCAGY904 CVATFILGIG 914 DRHNSNIMVK924 DDGQLFHIDF934 GHFLDHKKKK944 RERVPFVLTQ958 DFLIVISKGA 968 QECTKTREFE978 RFQEMCYKAY988 LAIRQHANLF998 INLFSMMLGS1008 GMPELQSFDD 1018 IAYIRKTLAL1028 DKTEQEALEY1038 FMKQMNDAHH1048 GGWTTK
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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 .71G or .71G2 or .71G3 or :371G;style chemicals stick;color identity;select .A:542 or .A:605 or .A:1016; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-Bromo-1H-imidazole | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragments 19 and 28 | PDB:5SXE | ||||
| Method | X-ray diffraction | Resolution | 3.51 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPQGAMGS0 MPPRPSGELW11 GIHLMPPRIL21 VECLLPNGMI31 VTLECLREAT 41 LITIKHELFK51 EARKYPLHQL61 LQDESSYIFV71 SVTQEAEREE81 FFDETRRLCD 91 LRLFQPFLKV101 IEPVGNREEK111 ILNREIGFAI121 GMPVCEFDMV131 KDPEVQDFRR 141 NILNVCKEAV151 DLRDLNSPHS161 RAMYVYPPNV171 ESSPELPKHI181 YNKLDKGQII 191 VVIWVIVSPN201 NDKQKYTLKI211 NHDCVPEQVI221 AEAIRKKTRS231 MLLSSEQLKL 241 CVLEYQGKYI251 LKVCGCDEYF261 LEKYPLSQYK271 YIRSCIMLGR281 MPNLMLMAKE 291 SLYSQLPMDC301 FTMPSYSTST324 KSLWVINSAL334 RIKILCATYV344 NVNIRDIDKI 354 YVRTGIYHGG364 EPLCDNVNTQ374 RVPCSNPRWN384 EWLNYDIYIP394 DLPRAARLCL 404 SICSVHCPLA423 WGNINLFDYT433 DTLVSGKMAL443 NLWPVPHGLE453 DLLNPIGVTG 463 SNPNKETPCL473 ELEFDWFSSV483 VKFPDMSVIE493 EHANWSVSRE503 AGFSYSHAGL 513 SNRLARDNEL523 RENDKEQLKA533 ISTRDPLSEI543 TEQEKDFLWS553 HRHYCVTIPE 563 ILPKLLLSVK573 WNSRDEVAQM583 YCLVKDWPPI593 KPEQAMELLD603 CNYPDPMVRG 613 FAVRCLEKYL623 TDDKLSQYLI633 QLVQVLKYEQ643 YLDNLLVRFL653 LKKALTNQRI 663 GHFFFWHLKS673 EMHNKTVSQR683 FGLLLESYCR693 ACGMYLKHLN703 RQVEAMEKLI 713 NLTDILKQEK723 KDETQKVQMK733 FLVEQMRRPD743 FMDALQGFLS753 PLNPAHQLGN 763 LRLEECRIMS773 SAKRPLWLNW783 ENPDIMELLF794 QNNEIIFKNG804 DDLRQDMLTL 814 QIIRIMENIW824 QNQGLDLRML834 PYGCLSIGDC844 VGLIEVVRNS854 HTIMQIQCKG 864 GLKGALQFNS874 HTLHQWLKDK884 NKGEIYDAAI894 DLFTRSCAGY904 CVATFILGIG 914 DRHNSNIMVK924 DDGQLFHIDF934 GHFLDHKKKK944 RERVPFVLTQ958 DFLIVISKGA 968 QECTKTREFE978 RFQEMCYKAY988 LAIRQHANLF998 INLFSMMLGS1008 GMPELQSFDD 1018 IAYIRKTLAL1028 DKTEQEALEY1038 FMKQMNDAHH1048 GGWTTK
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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 .ES3 or .ES32 or .ES33 or :3ES3;style chemicals stick;color identity;select .A:77 or .A:78 or .A:79 or .A:130; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2,6-Diaminotoluene | Ligand Info | |||||
| Structure Description | Crystal Structure of PI3Kalpha in complex with fragment 18 | PDB:5SXK | ||||
| Method | X-ray diffraction | Resolution | 3.55 Å | Mutation | No | [2] |
| PDB Sequence |
SYYHHHHHHD
-17 YDIPTTFQGA-3 MGSMPPRPSS7 GELWGIHLMP17 PRILVECLLP27 NGMIVTLECL 37 REATLITIKH47 ELFKEARKYP57 LHQLLQDESS67 YIFVSVTQEA77 EREEFFDETR 87 RLCDLRLFQP97 FLKVIEPVGN107 REEKILNREI117 GFAIGMPVCE127 FDMVKDPEVQ 137 DFRRNILNVC147 KEAVDLRDLN157 SPHSRAMYVY167 PPNVESSPEL177 PKHIYNKLDK 187 GQIIVVIWVI197 VSPNNDKQKY207 TLKINHDCVP217 EQVIAEAIRK227 KTRSMLLSSE 237 QLKLCVLEYQ247 GKYILKVCGC257 DEYFLEKYPL267 SQYKYIRSCI277 MLGRMPNLML 287 MAKESLYSQL297 PMDCFTMPSY307 SGETSTKSLW328 VINSALRIKI338 LCATYVNVNI 348 RDIDKIYVRT358 GIYHGGEPLC368 DNVNTQRVPC378 SNPRWNEWLN388 YDIYIPDLPR 398 AARLCLSICS408 VEEHCPLAWG425 NINLFDYTDT435 LVSGKMALNL445 WPVPHGLEDL 455 LNPIGVTGSN465 PNKETPCLEL475 EFDWFSSVVK485 FPDMSVIEEH495 ANWSVSREAG 505 FSYSHAGLSN515 RDNELRENDK528 EQLKAISTRD538 PLSEITEQEK548 DFLWSHRHYC 558 VTIPEILPKL568 LLSVKWNSRD578 EVAQMYCLVK588 DWPPIKPEQA598 MELLDCNYPD 608 PMVRGFAVRC618 LEKYLTDDKL628 SQYLIQLVQV638 LKYEQYLDNL648 LVRFLLKKAL 658 TNQRIGHFFF668 WHLKSEMHNK678 TVSQRFGLLL688 ESYCRACGMY698 LKHLNRQVEA 708 MEKLINLTDI718 LKQEKKDETQ728 KVQMKFLVEQ738 MRRPDFMDAL748 QGFLSPLNPA 758 HQLGNLRLEE768 CRIMSSAKRP778 LWLNWENPDI788 MELLFQNNEI799 IFKNGDDLRQ 809 DMLTLQIIRI819 MENIWQNQGL829 DLRMLPYGCL839 SIGDCVGLIE849 VVRNSHTIMQ 859 IQCKGGLKGA869 LQFNSHTLHQ879 WLKDKNKGEI889 YDAAIDLFTR899 SCAGYCVATF 909 ILGIGDRHNS919 NIMVKDDGQL929 FHIDFGHFLD939 HKKKKFGYKR949 ERVPFVLTQD 959 FLIVISKGAQ969 ECTKTREFER979 FQEMCYKAYL989 AIRQHANLFI999 NLFSMMLGSG 1009 MPELQSFDDI1019 AYIRKTLALD1029 KTEQEALEYF1039 MKQMNDAHHG1049 GWT |
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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 .71K or .71K2 or .71K3 or :371K;style chemicals stick;color identity;select .A:364 or .A:540 or .A:570 or .A:605 or .A:1016; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[6-(3,4,5-Trimethoxyanilino)pyrazin-2-yl]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human PI3Ka (p110a subunit) with MMV085400 bound to the active site determined at 2.9 angstroms resolution | PDB:7MLK | ||||
| Method | X-ray diffraction | Resolution | 2.91 Å | Mutation | No | [20] |
| PDB Sequence |
NREEKILNRE
116 IGFAIGMPVC126 EFDMVKDPEV136 QDFRRNILNV146 CKEAVDLRDL156 NSPHSRAMYV 166 YPPNVESSPE176 LPKHIYNKLD186 KGQIIVVIWV196 IVSPNNDKQK206 YTLKINHDCV 216 PEQVIAEAIR226 KKTRSMLYQG248 KYILKVCGCD258 EYFLEKYPLS268 QYKYIRSCIM 278 LGRMPNLMLM288 AKESLYSQLP298 MDCFTMPSYS308 RKSLWVINSA333 LRIKILCATY 343 VNVNDKIYVR357 TGIYHGGEPL367 CDNVNTQRVP377 CSNPRWNEWL387 NYDIYIPDLP 397 RAARLCLSIC407 SVKEEHCPLA423 WGNINLFDYT433 DTLVSGKMAL443 NLWPVPHGLE 453 DLLNPIGVTG463 SNPNKETPCL473 ELEFDWFSSV483 VKFPDMSVIE493 EHANWSVSRE 503 AGFSYSHAGL513 SNRLARDNEL523 RENDKEQLKA533 ISTRDPLSEI543 TEQEKDFLWS 553 HRHYCVTIPE563 ILPKLLLSVK573 WNSRDEVAQM583 YCLVKDWPPI593 KPEQAMELLD 603 CNYPDPMVRG613 FAVRCLEKYL623 TDDKLSQYLI633 QLVQVLKYEQ643 YLDNLLVRFL 653 LKKALTNQRI663 GHFFFWHLKS673 EMHNKTVSQR683 FGLLLESYCR693 ACGMYLKHLN 703 RQVEAMEKLI713 NLTDILKQEK723 KDETQKVQMK733 FLVEQMRRPD743 FMDALQGFLS 753 PLNPAHQLGN763 LRLEECRIMS773 SAKRPLWLNW783 ENPDIMSELL793 FQNNEIIFKN 803 GDDLRQDMLT813 LQIIRIMENI823 WQNQGLDLRM833 LPYGCLSIGD843 CVGLIEVVRN 853 SHTIMQIQCK863 GGLKGALQFN873 SHTLHQWLKD883 KNKGEIYDAA893 IDLFTRSCAG 903 YCVATFILGI913 GDRHNSNIMV923 KDDGQLFHID933 FGHFLDRVPF954 VLTQDFLIVI 964 SKGTKTREFE978 RFQEMCYKAY988 LAIRQHANLF998 INLFSMMLGS1008 GMPELQSFDD 1018 IAYIRKTLAL1028 DKTEQEALEY1038 FMKQMNDA
|
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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 .ZHY or .ZHY2 or .ZHY3 or :3ZHY;style chemicals stick;color identity;select .A:770 or .A:772 or .A:774 or .A:780 or .A:800 or .A:802 or .A:810 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:856 or .A:859 or .A:919 or .A:922 or .A:930 or .A:932 or .A:933; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG770
3.413
MET772
4.726
SER774
3.172
TRP780
3.669
ILE800
3.828
LYS802
3.351
ASP810
3.136
TYR836
3.390
ILE848
3.615
GLU849
3.774
|
|||||
| Ligand Name: (2s)-2-({2-[1-(Propan-2-Yl)-1h-1,2,4-Triazol-5-Yl]-5,6-Dihydroimidazo[1,2-D][1,4]benzoxazepin-9-Yl}oxy)propanamide | Ligand Info | |||||
| Structure Description | p110alpha with GDC-0326 | PDB:5DXT | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [8] |
| PDB Sequence |
NREEKILNRE
116 IGFAIGMPVC126 EFDMVKDPEV136 QDFRRNILNV146 CKEAVDLRDL156 NSPHSRAMYV 166 YPPNVESSPE176 LPKHIYNKLD186 KGQIIVVIWV196 IVDKQKYTLK210 INHDCVPEQV 220 IAEAIRKKTR230 SMGKYILKVC255 GCDEYFLEKY265 PLSQYKYIRS275 CIMLGRMPNL 285 MLMAKESLYS295 QLPMDCFTMP305 SYSRRTSTKS326 LWVINSALRI336 KILCATYVNV 346 NIYVRTGIYH362 GGEPLCDNVN372 TQRVPCSNPR382 WNEWLNYDIY392 IPDLPRAARL 402 CLSICSVEEH419 CPLAWGNINL429 FDYTDTLVSG439 KMALNLWPVP449 DLLNPIGVTG 463 SNPNKETPCL473 ELEFDWFSSV483 VKFPDMSVIE493 EHANWSVSRE503 AGFSYSHAGL 513 SNRLARDNEL523 RENDKEQLKA533 ISTRDPLSEI543 TEQEKDFLWS553 HRHYCVTIPE 563 ILPKLLLSVK573 WNSRDEVAQM583 YCLVKDWPPI593 KPEQAMELLD603 CNYPDPMVRG 613 FAVRCLEKYL623 TDDKLSQYLI633 QLVQVLKYEQ643 YLDNLLVRFL653 LKKALTNQRI 663 GHFFFWHLKS673 EMHNKTVSQR683 FGLLLESYCR693 ACGMYLKHLN703 RQVEAMEKLI 713 NLTDILKQEK723 KDETQKVQMK733 FLVEQMRRPD743 FMDALQGFLS753 PLNPAHQLGN 763 LRLEECRIMS773 SAKRPLWLNW783 ENPDIMSELL793 FQNNEIIFKN803 GDDLRQDMLT 813 LQIIRIMENI823 WQNQGLDLRM833 LPYGCLSIGD843 CVGLIEVVRN853 SHTIMQIQCN 873 SHTLHQWLKD883 KNKGEIYDAA893 IDLFTRSCAG903 YCVATFILGI913 GDRHNSNIMV 923 KDDGQLFHID933 FGHFLDHRER951 VPFVLTQDFL961 IVISKGAECT972 KTREFERFQE 982 MCYKAYLAIR992 QHANLFINLF1002 SMMLGSGMPE1012 LQSFDDIAYI1022 RKTLALDKTE 1032 QEALEYFMKQ1042 MNDAHHGGW
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5H5 or .5H52 or .5H53 or :35H5;style chemicals stick;color identity;select .A:770 or .A:772 or .A:774 or .A:778 or .A:780 or .A:800 or .A:802 or .A:807 or .A:810 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:855 or .A:856 or .A:859 or .A:922 or .A:930 or .A:932 or .A:933; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG770
4.195
MET772
4.111
SER774
3.607
PRO778
3.813
TRP780
3.463
ILE800
3.731
LYS802
4.343
LEU807
4.986
ASP810
4.230
TYR836
3.637
ILE848
3.487
|
|||||
| Ligand Name: 5-(6-Azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine | Ligand Info | |||||
| Structure Description | Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-4-chloro-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine | PDB:6GVH | ||||
| Method | X-ray diffraction | Resolution | 2.74 Å | Mutation | No | [4] |
| PDB Sequence |
NREEKILNRE
116 IGFAIGMPVC126 EFDMVKDPEV136 QDFRRNILNV146 CKEAVDLRDL156 NSPHSRAMYV 166 YPPNVESSPE176 LPKHIYNKLD186 KGQIIVVIWV196 IVSPNNDKQK206 YTLKINHDCV 216 PEQVIAEAIR226 KKTRSMLLSS236 EQLKLCVLEY246 QGKYILKVCG256 CDEYFLEKYP 266 LSQYKYIRSC276 IMLGRMPNLM286 LMAKESLYSQ296 LPMDCFTMPS306 YSRRTSTKSL 327 WVINSALRIK337 ILCATYVNVN347 IRDIDKIYVR357 TGIYHGGEPL367 CDNVNTQRVP 377 CSNPRWNEWL387 NYDIYIPDLP397 RAARLCLSIC407 SVKKEEHCPL422 AWGNINLFDY 432 TDTLVSGKMA442 LNLWPVPHGL452 EDLLNPIGVT462 GSNPNKETPC472 LELEFDWFSS 482 VVKFPDMSVI492 EEHANWSVSR502 EAGFSYSHAG512 LSNRLARDNE522 LRENDKEQLK 532 AISTRDPLSE542 ITEQEKDFLW552 SHRHYCVTIP562 EILPKLLLSV572 KWNSRDEVAQ 582 MYCLVKDWPP592 IKPEQAMELL602 DCNYPDPMVR612 GFAVRCLEKY622 LTDDKLSQYL 632 IQLVQVLKYE642 QYLDNLLVRF652 LLKKALTNQR662 IGHFFFWHLK672 SEMHNKTVSQ 682 RFGLLLESYC692 RACGMYLKHL702 NRQVEAMEKL712 INLTDILKQE722 KKDETQKVQM 732 KFLVEQMRRP742 DFMDALQGFL752 SPLNPAHQLG762 NLRLEECRIM772 SSAKRPLWLN 782 WENPDIMSEL792 LFQNNEIIFK802 NGDDLRQDML812 TLQIIRIMEN822 IWQNQGLDLR 832 MLPYGCLSIG842 DCVGLIEVVR852 NSHTIMQIQC862 NSHTLHQWLK882 DKNKGEIYDA 892 AIDLFTRSCA902 GYCVATFILG912 IGDRHNSNIM922 VKDDGQLFHI932 DFGHFLDHKK 942 RERVPFVLTQ958 DFLIVISKGA968 QECTKTREFE978 RFQEMCYKAY988 LAIRQHANLF 998 INLFSMMLGS1008 GMPELQSFDD1018 IAYIRKTLAL1028 DKTEQEALEY1038 FMKQMNDAHH 1048 GGW
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FDH or .FDH2 or .FDH3 or :3FDH;style chemicals stick;color identity;select .A:770 or .A:772 or .A:780 or .A:800 or .A:802 or .A:807 or .A:810 or .A:836 or .A:838 or .A:848 or .A:849 or .A:850 or .A:851 or .A:852 or .A:854 or .A:922 or .A:930 or .A:932 or .A:933 or .A:934; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG770
4.466
MET772
3.652
TRP780
3.585
ILE800
3.874
LYS802
3.299
LEU807
4.802
ASP810
2.819
TYR836
2.540
CYS838
4.919
ILE848
3.395
|
|||||
| Ligand Name: 3-(2-Azanyl-1,3-benzoxazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidine-4,6-diamine | Ligand Info | |||||
| Structure Description | Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine | PDB:6GVI | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [4] |
| PDB Sequence |
NREEKILNRE
116 IGFAIGMPVC126 EFDMVKDPEV136 QDFRRNILNV146 CKEAVDLRDL156 NSPHSRAMYV 166 YPPNVESSPE176 LPKHIYNKLD186 KGQIIVVIWV196 IVSPNNDKQK206 YTLKINHDCV 216 PEQVIAEAIR226 KKTRSMLLSS236 EQLKLCVLEY246 QGKYILKVCG256 CDEYFLEKYP 266 LSQYKYIRSC276 IMLGRMPNLM286 LMAKESLYSQ296 LPMDCFTMPS306 YSRRTKSLWV 329 INSALRIKIL339 CATYVNVNIR349 DIDKIYVRTG359 IYHGGEPLCD369 NVNTQRVPCS 379 NPRWNEWLNY389 DIYIPDLPRA399 ARLCLSICSV409 KGRKGAKEEH419 CPLAWGNINL 429 FDYTDTLVSG439 KMALNLWPVP449 HGLEDLLNPI459 GVTGSNPNKE469 TPCLELEFDW 479 FSSVVKFPDM489 SVIEEHANWS499 VSYSHAGLSN515 RLARDNELRE525 NDKEQLKAIS 535 TRDPLSEITE545 QEKDFLWSHR555 HYCVTIPEIL565 PKLLLSVKWN575 SRDEVAQMYC 585 LVKDWPPIKP595 EQAMELLDCN605 YPDPMVRGFA615 VRCLEKYLTD625 DKLSQYLIQL 635 VQVLKYEQYL645 DNLLVRFLLK655 KALTNQRIGH665 FFFWHLKSEM675 HNKTVSQRFG 685 LLLESYCRAC695 GMYLKHLNRQ705 VEAMEKLINL715 TDILKQEKKD725 ETQKVQMKFL 735 VEQMRRPDFM745 DALQGFLSPL755 NPAHQLGNLR765 LEECRIMSSA775 KRPLWLNWEN 785 PDIMSELLFQ795 NNEIIFKNGD805 DLRQDMLTLQ815 IIRIMENIWQ825 NQGLDLRMLP 835 YGCLSIGDCV845 GLIEVVRNSH855 TIMQIQCNSH875 TLHQWLKDKN885 KGEIYDAAID 895 LFTRSCAGYC905 VATFILGIGD915 RHNSNIMVKD925 DGQLFHIDFG935 HFLDHKKRER 951 VPFVLTQDFL961 IVISKGAQEC971 TKTREFERFQ981 EMCYKAYLAI991 RQHANLFINL 1001 FSMMLGSGMP1011 ELQSFDDIAY1021 IRKTLALDKT1031 EQEALEYFMK1041 QMNDAHHGGW 1051
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FDW or .FDW2 or .FDW3 or :3FDW;style chemicals stick;color identity;select .A:772 or .A:780 or .A:800 or .A:802 or .A:807 or .A:810 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:852 or .A:854 or .A:856 or .A:919 or .A:922 or .A:932 or .A:933 or .A:934; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-(6-Azanyl-4-methyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine | Ligand Info | |||||
| Structure Description | Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine | PDB:6GVG | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [4] |
| PDB Sequence |
NREEKILNRE
116 IGFAIGMPVC126 EFDMVKDPEV136 QDFRRNILNV146 CKEAVDLRDL156 NSPHSRAMYV 166 YPPNVESSPE176 LPKHIYNKLD186 KGQIIVVIWV196 IVSPNNDKQK206 YTLKINHDCV 216 PEQVIAEAIR226 KKTRSMLLSS236 EQLKLCVLEY246 QGKYILKVCG256 CDEYFLEKYP 266 LSQYKYIRSC276 IMLGRMPNLM286 LMAKESLYSQ296 LPMDCFTMPS306 YSRRTKSLWV 329 INSALRIKIL339 CATYVNVNIR349 DIDKIYVRTG359 IYHGGEPLCD369 NVNTQRVPCS 379 NPRWNEWLNY389 DIYIPDLPRA399 ARLCLSICSV409 KGRKGAKEEH419 CPLAWGNINL 429 FDYTDTLVSG439 KMALNLWPVP449 HGLEDLLNPI459 GVTGSNPNKE469 TPCLELEFDW 479 FSSVVKFPDM489 SVIEEHANWS499 VSYSHAGLSN515 RLARDNELRE525 NDKEQLKAIS 535 TRDPLSEITE545 QEKDFLWSHR555 HYCVTIPEIL565 PKLLLSVKWN575 SRDEVAQMYC 585 LVKDWPPIKP595 EQAMELLDCN605 YPDPMVRGFA615 VRCLEKYLTD625 DKLSQYLIQL 635 VQVLKYEQYL645 DNLLVRFLLK655 KALTNQRIGH665 FFFWHLKSEM675 HNKTVSQRFG 685 LLLESYCRAC695 GMYLKHLNRQ705 VEAMEKLINL715 TDILKQEKKD725 ETQKVQMKFL 735 VEQMRRPDFM745 DALQGFLSPL755 NPAHQLGNLR765 LEECRIMSSA775 KRPLWLNWEN 785 PDIMSELLFQ795 NNEIIFKNGD805 DLRQDMLTLQ815 IIRIMENIWQ825 NQGLDLRMLP 835 YGCLSIGDCV845 GLIEVVRNSH855 TIMQIQCNSH875 TLHQWLKDKN885 KGEIYDAAID 895 LFTRSCAGYC905 VATFILGIGD915 RHNSNIMVKD925 DGQLFHIDFG935 HFLDHKKRER 951 VPFVLTQDFL961 IVISKGAQEC971 TKTREFERFQ981 EMCYKAYLAI991 RQHANLFINL 1001 FSMMLGSGMP1011 ELQSFDDIAY1021 IRKTLALDKT1031 EQEALEYFMK1041 QMNDAHHGGW 1051
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FCZ or .FCZ2 or .FCZ3 or :3FCZ;style chemicals stick;color identity;select .A:770 or .A:772 or .A:780 or .A:800 or .A:802 or .A:807 or .A:810 or .A:836 or .A:838 or .A:848 or .A:849 or .A:850 or .A:851 or .A:852 or .A:854 or .A:922 or .A:932 or .A:933 or .A:934; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-1-prop-2-enoylpiperidine-4-carboxamide | Ligand Info | |||||
| Structure Description | Structure of PIK3CA with covalent inhibitor 19 | PDB:7R9V | ||||
| Method | X-ray diffraction | Resolution | 2.69 Å | Mutation | No | [21] |
| PDB Sequence |
NREEKILNRE
116 IGFAIGMPVC126 EFDMVKDPEV136 QDFRRNILNV146 CKEAVDLRDL156 NSPHSRAMYV 166 YPPNVESSPE176 LPKHIYNKLD186 KGQIIVVIWV196 IVSPNNDKQK206 YTLKINHDCV 216 PEQVIAEAIR226 KKTRSYQGKY250 ILKVCGCDEY260 FLEKYPLSQY270 KYIRSCIMLG 280 RMPNLMLMAK290 ESLYSQLPMD300 CFTMPSYSRK325 SLWVINSALR335 IKILCATYVN 345 IYVRTGIYHG363 GEPLCDNVNT373 QRVPCSNPRW383 NEWLNYDIYI393 PDLPRAARLC 403 LSICSVKEEH419 CPLAWGNINL429 FDYTDTLVSG439 KMALNLWPVP449 HGLEDLLNPI 459 GVTGSNPNKE469 TPCLELEFDW479 FSSVVKFPDM489 SVIEEHANWS499 LRENDKEQLK 532 AISTRDPLSE542 ITEQEKDFLW552 SHRHYCVTIP562 EILPKLLLSV572 KWNSRDEVAQ 582 MYCLVKDWPP592 IKPEQAMELL602 DCNYPDPMVR612 GFAVRCLEKY622 LTDDKLSQYL 632 IQLVQVLKYE642 QYLDNLLVRF652 LLKKALTNQR662 IGHFFFWHLK672 SEMHNKTVSQ 682 RFGLLLESYC692 RACGMYLKHL702 NRQVEAMEKL712 INLTDILKQE722 KKDETQKVQM 732 KFLVEQMRRP742 DFMDALQGFL752 SPLNPAHQLG762 NLRLEECRIM772 SSAKRPLWLN 782 WENPDIMSEL792 LFQNNEIIFK802 NGDDLRQDML812 TLQIIRIMEN822 IWQNQGLDLR 832 MLPYGCLSIG842 DCVGLIEVVR852 NSHTIMQIQC862 KGGLKGALQF872 NSHTLHQWLK 882 DKNKGEIYDA892 AIDLFTRSCA902 GYCVATFILG912 IGDRHNSNIM922 VKDDGQLFHI 932 DFGHFLDVPF954 VLTQDFLIVI964 STKTREFERF980 QEMCYKAYLA990 IRQHANLFIN 1000 LFSMMLGSGM1010 PELQSFDDIA1020 YIRKTLALDK1030 TEQEALEYFM1040 KQMND |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2Q7 or .2Q72 or .2Q73 or :32Q7;style chemicals stick;color identity;select .A:770 or .A:772 or .A:774 or .A:775 or .A:778 or .A:780 or .A:800 or .A:802 or .A:805 or .A:806 or .A:807 or .A:810 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:856 or .A:858 or .A:859 or .A:862 or .A:872 or .A:919 or .A:922 or .A:930 or .A:932 or .A:933 or .A:934; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG770
4.852
MET772
3.111
SER774
2.324
ALA775
4.657
PRO778
3.892
TRP780
3.663
ILE800
3.475
LYS802
2.322
ASP805
2.969
ASP806
4.955
LEU807
3.252
ASP810
2.467
TYR836
3.277
ILE848
3.706
GLU849
2.116
|
|||||
| Ligand Name: N-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide | Ligand Info | |||||
| Structure Description | Structure of PIK3CA with covalent inhibitor 22 | PDB:7R9Y | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [21] |
| PDB Sequence |
NREEKILNRE
116 IGFAIGMPVC126 EFDMVKDPEV136 QDFRRNILNV146 CKEAVDLRDL156 NSPHSRAMYV 166 YPPNVESSPE176 LPKHIYNKLD186 KGQIIVVIWV196 IVSPNNDKQK206 YTLKINHDCV 216 PEQVIAEAIR226 KKTRSQGKYI251 LKVCGCDEYF261 LEKYPLSQYK271 YIRSCIMLGR 281 MPNLMLMAKE291 SLYSQLPMDC301 FTMPSYSRKS326 LWVINSALRI336 KILCATYVNI 354 YVRTGIYHGG364 EPLCDNVNTQ374 RVPCSNPRWN384 EWLNYDIYIP394 DLPRAARLCL 404 SICSVKEEHC420 PLAWGNINLF430 DYTDTLVSGK440 MALNLWPVPH450 GLEDLLNPIG 460 VTGSNPNKET470 PCLELEFDWF480 SSVVKFPDMS490 VIEEHANWSL523 RENDKEQLKA 533 ISTRDPLSEI543 TEQEKDFLWS553 HRHYCVTIPE563 ILPKLLLSVK573 WNSRDEVAQM 583 YCLVKDWPPI593 KPEQAMELLD603 CNYPDPMVRG613 FAVRCLEKYL623 TDDKLSQYLI 633 QLVQVLKYEQ643 YLDNLLVRFL653 LKKALTNQRI663 GHFFFWHLKS673 EMHNKTVSQR 683 FGLLLESYCR693 ACGMYLKHLN703 RQVEAMEKLI713 NLTDILKQEK723 KDETQKVQMK 733 FLVEQMRRPD743 FMDALQGFLS753 PLNPAHQLGN763 LRLEECRIMS773 SAKRPLWLNW 783 ENPDIMSELL793 FQNNEIIFKN803 GDDLRQDMLT813 LQIIRIMENI823 WQNQGLDLRM 833 LPYGCLSIGD843 CVGLIEVVRN853 SHTIMQIQCK863 GGLKGALQFN873 SHTLHQWLKD 883 KNKGEIYDAA893 IDLFTRSCAG903 YCVATFILGI913 GDRHNSNIMV923 KDDGQLFHID 933 FGHFLDPFVL956 TQDFLIVIST972 KTREFERFQE982 MCYKAYLAIR992 QHANLFINLF 1002 SMMLGSGMPE1012 LQSFDDIAYI1022 RKTLALDKTE1032 QEALEYFMKQ1042 MND |
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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 .2IX or .2IX2 or .2IX3 or :32IX;style chemicals stick;color identity;select .A:770 or .A:772 or .A:773 or .A:774 or .A:778 or .A:780 or .A:800 or .A:802 or .A:805 or .A:806 or .A:807 or .A:810 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:856 or .A:858 or .A:859 or .A:862 or .A:872 or .A:919 or .A:922 or .A:930 or .A:932 or .A:933 or .A:934; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG770
4.490
MET772
3.083
SER773
4.248
SER774
3.956
PRO778
4.030
TRP780
3.566
ILE800
3.183
LYS802
2.601
ASP805
3.910
ASP806
4.418
LEU807
2.908
ASP810
2.228
TYR836
3.032
ILE848
3.770
GLU849
2.671
|
|||||
| Ligand Name: 4-(difluoromethyl)-5-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-2-amine | Ligand Info | |||||
| Structure Description | PQR530 [(S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine] bound to the PI3Ka catalytic subunit p110alpha | PDB:6OAC | ||||
| Method | X-ray diffraction | Resolution | 3.15 Å | Mutation | No | [22] |
| PDB Sequence |
NREEKILNRE
116 IGFAIGMPVC126 EFDMVKDPEV136 QDFRRNILNV146 CKEAVDLRDL156 NSPHSRAMYV 166 YPPNVESSPE176 LPKHIYNKLD186 KGQIIVVIWV196 IVSPNNDKQK206 YTLKINHDCV 216 PEQVIAEAIR226 KKTRSYQGKY250 ILKVCGCDEY260 FLEKYPLSQY270 KYIRSCIMLG 280 RMPNLMLMAK290 ESLYSQLPMD300 CFTMPSYSRK325 SLWVINSALR335 IKILCATYVN 345 IYVRTGIYHG363 GEPLCDNVNT373 QRVPCSNPRW383 NEWLNYDIYI393 PDLPRAARLC 403 LSICSVKEEH419 CPLAWGNINL429 FDYTDTLVSG439 KMALNLWPVP449 HGLEDLLNPI 459 GVTGSNPNKE469 TPCLELEFDW479 FSSVVKFPDM489 SVIEEHANWS499 LRENDKEQLK 532 AISTRDPLSE542 ITEQEKDFLW552 SHRHYCVTIP562 EILPKLLLSV572 KWNSRDEVAQ 582 MYCLVKDWPP592 IKPEQAMELL602 DCNYPDPMVR612 GFAVRCLEKY622 LTDDKLSQYL 632 IQLVQVLKYE642 QYLDNLLVRF652 LLKKALTNQR662 IGHFFFWHLK672 SEMHNKTVSQ 682 RFGLLLESYC692 RACGMYLKHL702 NRQVEAMEKL712 INLTDILKQE722 KKQKVQMKFL 735 VEQMRRPDFM745 DALQGFLSPL755 NPAHQLGNLR765 LEECRIMSSA775 KRPLWLNWEN 785 PDIMSELLFQ795 NNEIIFKNGD805 DLRQDMLTLQ815 IIRIMENIWQ825 NQGLDLRMLP 835 YGCLSIGDCV845 GLIEVVRNSH855 TIMQIQCKGF872 NSHTLHQWLK882 DKNKGEIYDA 892 AIDLFTRSCA902 GYCVATFILG912 IGDRHNSNIM922 VKDDGQLFHI932 DFGHFLDRVP 953 FVLTQDFLIV963 ISTKTREFER979 FQEMCYKAYL989 AIRQHANLFI999 NLFSMMLGSG 1009 MPELQSFDDI1019 AYIRKTLALD1029 KTEQEALEYF1039 MKQMNDA
|
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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 .M1J or .M1J2 or .M1J3 or :3M1J;style chemicals stick;color identity;select .A:772 or .A:774 or .A:775 or .A:778 or .A:780 or .A:800 or .A:802 or .A:805 or .A:806 or .A:807 or .A:810 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:856 or .A:859 or .A:919 or .A:922 or .A:930 or .A:932 or .A:933 or .A:934; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET772
2.756
SER774
3.379
ALA775
4.848
PRO778
4.052
TRP780
3.013
ILE800
2.590
LYS802
2.716
ASP805
4.688
ASP806
4.501
LEU807
3.102
ASP810
1.901
TYR836
3.472
ILE848
3.317
|
|||||
| Ligand Name: (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one | Ligand Info | |||||
| Structure Description | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 2F | PDB:7JIU | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [23] |
| PDB Sequence |
NREEKILNRE
116 IGFAIGMPVC126 EFDMVKDPEV136 QDFRRNILNV146 CKEAVDLRDL156 NSPHSRAMYV 166 YPPNVESSPE176 LPKHIYNKLD186 KGQIIVVIWV196 IVDKQKYTLK210 INHDCVPEQV 220 IAEAIRKKTR230 SMYQGKYILK253 VCGCDEYFLE263 KYPLSQYKYI273 RSCIMLGRMP 283 NLMLMAKESL293 YSQLPMDCFT303 MPSYSRRTST324 KSLWVINSAL334 RIKILCATYV 344 NVNDIDKIYV356 RTGIYHGGEP366 LCDNVNTQRV376 PCSNPRWNEW386 LNYDIYIPDL 396 PRAARLCLSI406 CSVEEHCPLA423 WGNINLFDYT433 DTLVSGKMAL443 NLWPVPHGLE 453 DLLNPIGVTG463 SNPNKETPCL473 ELEFDWFSSV483 VKFPDMSVIE493 EHANWSVSRE 503 AGFSYSHAGL513 SNRLARDNEL523 RENDKEQLKA533 ISTRDPLSEI543 TEQEKDFLWS 553 HRHYCVTIPE563 ILPKLLLSVK573 WNSRDEVAQM583 YCLVKDWPPI593 KPEQAMELLD 603 CNYPDPMVRG613 FAVRCLEKYL623 TDDKLSQYLI633 QLVQVLKYEQ643 YLDNLLVRFL 653 LKKALTNQRI663 GHFFFWHLKS673 EMHNKTVSQR683 FGLLLESYCR693 ACGMYLKHLN 703 RQVEAMEKLI713 NLTDILKQEK723 KDETQKVQMK733 FLVEQMRRPD743 FMDALQGFLS 753 PLNPAHQLGN763 LRLEECRIMS773 SAKRPLWLNW783 ENPDIMSELL793 FQNNEIIFKN 803 GDDLRQDMLT813 LQIIRIMENI823 WQNQGLDLRM833 LPYGCLSIGD843 CVGLIEVVRN 853 SHTIMQIQCK863 LKALQFNSHT876 LHQWLKDKNK886 GEIYDAAIDL896 FTRSCAGYCV 906 ATFILGIGDR916 HNSNIMVKDD926 GQLFHIDFGH936 FLDHKKRERV952 PFVLTQDFLI 962 VISKGAQECT972 KTREFERFQE982 MCYKAYLAIR992 QHANLFINLF1002 SMMLGSGMPE 1012 LQSFDDIAYI1022 RKTLALDKTE1032 QEALEYFMKQ1042 MNDAHHGGWT1052 |
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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 .VBS or .VBS2 or .VBS3 or :3VBS;style chemicals stick;color identity;select .A:770 or .A:771 or .A:772 or .A:780 or .A:800 or .A:802 or .A:807 or .A:810 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:859 or .A:922 or .A:930 or .A:932 or .A:933; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Unii-75658jdg29 | Ligand Info | |||||
| Structure Description | Crystal structure of PI3Kalpha selective Inhibitor PF-06843195 | PDB:7K6M | ||||
| Method | X-ray diffraction | Resolution | 2.41 Å | Mutation | No | [24] |
| PDB Sequence |
EEKILNREIG
118 FAIGMPVCEF128 DMVKDPEVQD138 FRRNILNVCK148 EAVDLRDLNS158 PHSRAMYVYP 168 PNVESSPELP178 KHIYNKLDKG188 QIIVVIWVIV198 SPNNDKQKYT208 LKINHDCVPE 218 QVIAEAIRKK228 TRSQGKYILK253 VCGCDEYFLE263 KYPLSQYKYI273 RSCIMLGRMP 283 NLMLMAKESL293 YSQLPMDCFT303 MPSYSTKSLW328 VINSALRIKI338 LCATYVNIDK 353 IYVRTGIYHG363 GEPLCDNVNT373 QRVPCSNPRW383 NEWLNYDIYI393 PDLPRAARLC 403 LSICSVKGRK416 EEHCPLAWGN426 INLFDYTDTL436 VSGKMALNLW446 PVPHGLEDLL 456 NPIGVTGSNP466 NKETPCLELE476 FDWFSSVVKF486 PDMSVIEEHA496 NWSVRENDKE 529 QLKAISTRDP539 LSEITEQEKD549 FLWSHRHYCV559 TIPEILPKLL569 LSVKWNSRDE 579 VAQMYCLVKD589 WPPIKPEQAM599 ELLDCNYPDP609 MVRGFAVRCL619 EKYLTDDKLS 629 QYLIQLVQVL639 KYEQYLDNLL649 VRFLLKKALT659 NQRIGHFFFW669 HLKSEMHNKT 679 VSQRFGLLLE689 SYCRACGMYL699 KHLNRQVEAM709 EKLINLTDIL719 KQEKKDETQK 729 VQMKFLVEQM739 RRPDFMDALQ749 GFLSPLNPAH759 QLGNLRLEEC769 RIMSSAKRPL 779 WLNWENPDIM789 SELLFQNNEI799 IFKNGDDLRQ809 DMLTLQIIRI819 MENIWQNQGL 829 DLRMLPYGCL839 SIGDCVGLIE849 VVRNSHTIMQ859 IQCKGGLKGA869 LQFNSHTLHQ 879 WLKDKNKGEI889 YDAAIDLFTR899 SCAGYCVATF909 ILGIGDRHNS919 NIMVKDDGQL 929 FHIDFGHFLD939 HKKKKFGYKR949 ERVPFVLTQD959 FLIVISKGAQ969 ECTKTREFER 979 FQEMCYKAYL989 AIRQHANLFI999 NLFSMMLGSG1009 MPELQSFDDI1019 AYIRKTLALD 1029 KTEQEALEYF1039 MKQMNDAH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VXY or .VXY2 or .VXY3 or :3VXY;style chemicals stick;color identity;select .A:770 or .A:772 or .A:773 or .A:774 or .A:778 or .A:780 or .A:800 or .A:802 or .A:805 or .A:807 or .A:810 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:853 or .A:854 or .A:855 or .A:856 or .A:859 or .A:919 or .A:920 or .A:922 or .A:930 or .A:932 or .A:933 or .A:934 or .A:935; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG770
3.684
MET772
2.770
SER773
4.957
SER774
2.219
PRO778
4.100
TRP780
2.587
ILE800
3.471
LYS802
2.717
ASP805
2.273
LEU807
3.401
ASP810
1.783
TYR836
3.338
ILE848
3.215
GLU849
2.542
VAL850
3.521
|
|||||
| Ligand Name: (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of PI3Kalpha inhibitor 10-5429 | PDB:7K6O | ||||
| Method | X-ray diffraction | Resolution | 2.74 Å | Mutation | No | [24] |
| PDB Sequence |
EEKILNREIG
118 FAIGMPVCEF128 DMVKDPEVQD138 FRRNILNVCK148 EAVDLRDLNS158 PHSRAMYVYP 168 PNVESSPELP178 KHIYNKLDKG188 QIIVVIWVIV198 SPNNDKQKYT208 LKINHDCVPE 218 QVIAEAIRKK228 TRSQGKYILK253 VCGCDEYFLE263 KYPLSQYKYI273 RSCIMLGRMP 283 NLMLMAKESL293 YSQLPMTMPS306 YSTKSLWVIN331 SALRIKILCA341 TYVNIDKIYV 356 RTGIYHGGEP366 LCDNVNTQRV376 PCSNPRWNEW386 LNYDIYIPDL396 PRAARLCLSI 406 CSVKGRKEEH419 CPLAWGNINL429 FDYTDTLVSG439 KMALNLWPVP449 HGLEDLLNPI 459 GVTGSNPNKE469 TPCLELEFDW479 FSSVVKFPDM489 SVIEEHANWS499 VRENDKEQLK 532 AISTRDPLSE542 ITEQEKDFLW552 SHRHYCVTIP562 EILPKLLLSV572 KWNSRDEVAQ 582 MYCLVKDWPP592 IKPEQAMELL602 DCNYPDPMVR612 GFAVRCLEKY622 LTDDKLSQYL 632 IQLVQVLKYE642 QYLDNLLVRF652 LLKKALTNQR662 IGHFFFWHLK672 SEMHNKTVSQ 682 RFGLLLESYC692 RACGMYLKHL702 NRQVEAMEKL712 INLTDILKQE722 KKDETQKVQM 732 KFLVEQMRRP742 DFMDALQGFL752 SPLNPAHQLG762 NLRLEECRIM772 SSAKRPLWLN 782 WENPDIMSEL792 LFQNNEIIFK802 NGDDLRQDML812 TLQIIRIMEN822 IWQNQGLDLR 832 MLPYGCLSIG842 DCVGLIEVVR852 NSHTIMQIQC862 KGGLKGALQF872 NSHTLHQWLK 882 DKNKGEIYDA892 AIDLFTRSCA902 GYCVATFILG912 IGDRHNSNIM922 VKDDGQLFHI 932 DFGHFLDFVL956 TQDFLIVITK973 TREFERFQEM983 CYKAYLAIRQ993 HANLFINLFS 1003 MMLGSGMPEL1013 QSFDDIAYIR1023 KTLALDKTEQ1033 EALEYFMKQM1043 ND |
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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 .VY1 or .VY12 or .VY13 or :3VY1;style chemicals stick;color identity;select .A:770 or .A:772 or .A:774 or .A:778 or .A:780 or .A:800 or .A:802 or .A:805 or .A:807 or .A:810 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:855 or .A:856 or .A:859 or .A:919 or .A:920 or .A:922 or .A:930 or .A:932 or .A:933 or .A:934; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG770
2.740
MET772
2.755
SER774
2.201
PRO778
4.393
TRP780
3.413
ILE800
3.487
LYS802
3.297
ASP805
2.485
LEU807
3.205
ASP810
2.321
TYR836
3.123
ILE848
3.075
GLU849
2.602
|
|||||
| Ligand Name: tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of PI3Kalpha selective Inhibitor 11-1575 | PDB:7K6N | ||||
| Method | X-ray diffraction | Resolution | 2.77 Å | Mutation | No | [24] |
| PDB Sequence |
EEKILNREIG
118 FAIGMPVCEF128 DMVKDPEVQD138 FRRNILNVCK148 EAVDLRDLNS158 PHSRAMYVYP 168 PNVESSPELP178 KHIYNKLDKG188 QIIVVIWVIV198 SPNNDKQKYT208 LKINHDCVPE 218 QVIAEAIRKK228 TRSQGKYILK253 VCGCDEYFLE263 KYPLSQYKYI273 RSCIMLGRMP 283 NLMLMAKESL293 YSQLPMDCFT303 MPSYTKSLWV329 INSALRIKIL339 CATYVIDKIY 355 VRTGIYHGGE365 PLCDNVNTQR375 VPCSNPRWNE385 WLNYDIYIPD395 LPRAARLCLS 405 ICSVKGRKEE418 HCPLAWGNIN428 LFDYTDTLVS438 GKMALNLWPV448 PHGLEDLLNP 458 IGVTGSNPNK468 ETPCLELEFD478 WFSSVVKFPD488 MSVIEEHANW498 SVSREAGFSY 508 SHAGLSNRLR524 ENDKEQLKAI534 STRDPLSEIT544 EQEKDFLWSH554 RHYCVTIPEI 564 LPKLLLSVKW574 NSRDEVAQMY584 CLVKDWPPIK594 PEQAMELLDC604 NYPDPMVRGF 614 AVRCLEKYLT624 DDKLSQYLIQ634 LVQVLKYEQY644 LDNLLVRFLL654 KKALTNQRIG 664 HFFFWHLKSE674 MHNKTVSQRF684 GLLLESYCRA694 CGMYLKHLNR704 QVEAMEKLIN 714 LTDILKQEKK724 DETQKVQMKF734 LVEQMRRPDF744 MDALQGFLSP754 LNPAHQLGNL 764 RLEECRIMSS774 AKRPLWLNWE784 NPDIMSELLF794 QNNEIIFKNG804 DDLRQDMLTL 814 QIIRIMENIW824 QNQGLDLRML834 PYGCLSIGDC844 VGLIEVVRNS854 HTIMQIQCKG 864 GLKGALQFNS874 HTLHQWLKDK884 NKGEIYDAAI894 DLFTRSCAGY904 CVATFILGIG 914 DRHNSNIMVK924 DDGQLFHIDF934 GHFLDLTQDF960 LIVISKGAQE970 CTKTREFERF 980 QEMCYKAYLA990 IRQHANLFIN1000 LFSMMLGSGM1010 PELQSFDDIA1020 YIRKTLALDK 1030 TEQEALEYFM1040 KQMND
|
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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 .VY4 or .VY42 or .VY43 or :3VY4;style chemicals stick;color identity;select .A:770 or .A:772 or .A:774 or .A:778 or .A:780 or .A:800 or .A:802 or .A:805 or .A:807 or .A:810 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:855 or .A:856 or .A:859 or .A:919 or .A:922 or .A:930 or .A:932 or .A:933 or .A:934; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG770
3.044
MET772
3.103
SER774
2.179
PRO778
4.443
TRP780
2.723
ILE800
3.576
LYS802
3.042
ASP805
2.140
LEU807
3.351
ASP810
2.351
TYR836
3.326
ILE848
3.252
GLU849
2.676
|
|||||
| Ligand Name: 2-(Morpholin-4-yl)[4,5'-bipyrimidin]-2'-amine | Ligand Info | |||||
| Structure Description | Crystal structure of PI3Kalpha inhibitor 4-0686 | PDB:7K71 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [24] |
| PDB Sequence |
EEKILNREIG
118 FAIGMPVCEF128 DMVKDPEVQD138 FRRNILNVCK148 EAVDLRDLNS158 PHSRAMYVYP 168 PNVESSPELP178 KHIYNKLDKG188 QIIVVIWVIV198 SPNNDKQKYT208 LKINHDCVPE 218 QVIAEAIRKK228 TRSQGKYILK253 VCGCDEYFLE263 KYPLSQYKYI273 RSCIMLGRMP 283 NLMLMAKESL293 YSQLPMDCFT303 MPSYSTKSLW328 VINSALRIKI338 LCATYVNIDK 353 IYVRTGIYHG363 GEPLCDNVNT373 QRVPRWNEWL387 NYDIYIPDLP397 RAARLCLSIC 407 SVKEEHCPLA423 WGNINLFDYT433 DTLVSGKMAL443 NLWPVPHGLE453 DLLNPIGVTG 463 SNPNKETPCL473 ELEFDWFSSV483 VKFPDMSVIE493 EHANWSVREN526 DKEQLKAIST 536 RDPLSEITEQ546 EKDFLWSHRH556 YCVTIPEILP566 KLLLSVKWNS576 RDEVAQMYCL 586 VKDWPPIKPE596 QAMELLDCNY606 PDPMVRGFAV616 RCLEKYLTDD626 KLSQYLIQLV 636 QVLKYEQYLD646 NLLVRFLLKK656 ALTNQRIGHF666 FFWHLKSEMH676 NKTVSQRFGL 686 LLESYCRACG696 MYLKHLNRQV706 EAMEKLINLT716 DILKQEKKDE726 TQKVQMKFLV 736 EQMRRPDFMD746 ALQGFLSPLN756 PAHQLGNLRL766 EECRIMSSAK776 RPLWLNWENP 786 DIMSELLFQN796 NEIIFKNGDD806 LRQDMLTLQI816 IRIMENIWQN826 QGLDLRMLPY 836 GCLSIGDCVG846 LIEVVRNSHT856 IMQIQCKNSH875 TLHQWLKDKN885 KGEIYDAAID 895 LFTRSCAGYC905 VATFILGIGD915 RHNSNIMVKD925 DGQLFHIDFG935 HFLDLTQDFL 961 IVISKGAQEC971 TKTREFERFQ981 EMCYKAYLAI991 RQHANLFINL1001 FSMMLGSGMP 1011 ELQSFDDIAY1021 IRKTLALDKT1031 EQEALEYFMK1041 QMN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VYP or .VYP2 or .VYP3 or :3VYP;style chemicals stick;color identity;select .A:772 or .A:774 or .A:780 or .A:800 or .A:802 or .A:805 or .A:807 or .A:810 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:922 or .A:930 or .A:932 or .A:933 or .A:934; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indol-2-one | Ligand Info | |||||
| Structure Description | Human PI3Kalpha in complex with Compound 2-10 ((3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one) | PDB:6PYS | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [25] |
| PDB Sequence |
NREEKILNRE
116 IGFAIGMPVC126 EFDMVKDPEV136 QDFRRNILNV146 CKEAVDLRDL156 NSPHSRAMYV 166 YPPNVESSPE176 LPKHIYNKLD186 KGQIIVVIWV196 IVSDKQKYTL209 KINHDCVPEQ 219 VIAEAIRKKT229 RSMYQGKYIL252 KVCGCDEYFL262 EKYPLSQYKY272 IRSCIMLGRM 282 PNLMLMAKES292 LYSQLPMDCF302 TMPSYSRTST324 KSLWVINSAL334 RIKILCATYV 344 NVNIDKIYVR357 TGIYHGGEPL367 CDNVNTQRVP377 CSNPRWNEWL387 NYDIYIPDLP 397 RAARLCLSIC407 SVEEHCPLAW424 GNINLFDYTD434 TLVSGKMALN444 LWPVPHGLED 454 LLNPIGVTGS464 NPNKETPCLE474 LEFDWFSSVV484 KFPDMSVIEE494 HANWSVSREA 504 GFSYSHAGLS514 NRLARDNELR524 ENDKEQLKAI534 STRDPLSEIT544 EQEKDFLWSH 554 RHYCVTIPEI564 LPKLLLSVKW574 NSRDEVAQMY584 CLVKDWPPIK594 PEQAMELLDC 604 NYPDPMVRGF614 AVRCLEKYLT624 DDKLSQYLIQ634 LVQVLKYEQY644 LDNLLVRFLL 654 KKALTNQRIG664 HFFFWHLKSE674 MHNKTVSQRF684 GLLLESYCRA694 CGMYLKHLNR 704 QVEAMEKLIN714 LTDILKQEKK724 DETQKVQMKF734 LVEQMRRPDF744 MDALQGFLSP 754 LNPAHQLGNL764 RLEECRIMSS774 AKRPLWLNWE784 NPDIMSELLF794 QNNEIIFKNG 804 DDLRQDMLTL814 QIIRIMENIW824 QNQGLDLRML834 PYGCLSIGDC844 VGLIEVVRNS 854 HTIMQIQCKN873 SHTLHQWLKD883 KNKGEIYDAA893 IDLFTRSCAG903 YCVATFILGI 913 GDRHNSNIMV923 KDDGQLFHID933 FGHFLDHRER951 VPFVLTQDFL961 IVISKGAQEC 971 TKTREFERFQ981 EMCYKAYLAI991 RQHANLFINL1001 FSMMLGSGMP1011 ELQSFDDIAY 1021 IRKTLALDKT1031 EQEALEYFMK1041 QMNDAHHGGW1051
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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 .P5J or .P5J2 or .P5J3 or :3P5J;style chemicals stick;color identity;select .A:772 or .A:774 or .A:778 or .A:780 or .A:800 or .A:802 or .A:805 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:856 or .A:859 or .A:922 or .A:930 or .A:932 or .A:933; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF PI3K ALPHA IN COMPLEX WITH A 7-(3-(PIPERAZIN-1-YL)PHENYL)PYRROLO[2,1-F][1,2,4] TRIAZIN-4-AMINE DERIVIATINE | PDB:5UBR | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [26] |
| PDB Sequence |
NREEKILNRE
116 IGFAIGMPVC126 EFDMVKDPEV136 QDFRRNILNV146 CKEAVDLRDL156 NSPHSRAMYV 166 YPPNVESSPE176 LPKHIYNKLD186 KGQIIVVIWV196 IVSPNNDKQK206 YTLKINHDCV 216 PEQVIAEAIR226 KKTRSMGKYI251 LKVCGCDEYF261 LEKYPLSQYK271 YIRSCIMLGR 281 MPNLMLMAKE291 SLYSQLPMDC301 FTMPSYSRKS326 LWVINSALRI336 KILCATYVNV 346 KIYVRTGIYH362 GGEPLCDNVN372 TQRVPCSNPR382 WNEWLNYDIY392 IPDLPRAARL 402 CLSICSVEEH419 CPLAWGNINL429 FDYTDTLVSG439 KMALNLWPVP449 HGLEDLLNPI 459 GVTGSNPNKE469 TPCLELEFDW479 FSSVVKFPDM489 SVIEEHANWS499 VSREAGFSYS 509 HAGLSNRLAR519 DNELRENDKE529 QLKAISTRDP539 LSEITEQEKD549 FLWSHRHYCV 559 TIPEILPKLL569 LSVKWNSRDE579 VAQMYCLVKD589 WPPIKPEQAM599 ELLDCNYPDP 609 MVRGFAVRCL619 EKYLTDDKLS629 QYLIQLVQVL639 KYEQYLDNLL649 VRFLLKKALT 659 NQRIGHFFFW669 HLKSEMHNKT679 VSQRFGLLLE689 SYCRACGMYL699 KHLNRQVEAM 709 EKLINLTDIL719 KQEKKDETQK729 VQMKFLVEQM739 RRPDFMDALQ749 GFLSPLNPAH 759 QLGNLRLEEC769 RIMSSAKRPL779 WLNWENPDIM789 SELLFQNNEI799 IFKNGDDLRQ 809 DMLTLQIIRI819 MENIWQNQGL829 DLRMLPYGCL839 SIGDCVGLIE849 VVRNSHTIMQ 859 IQCKFNSHTL877 HQWLKDKNKG887 EIYDAAIDLF897 TRSCAGYCVA907 TFILGIGDRH 917 NSNIMVKDDG927 QLFHIDFGHF937 LDHKKRERVP953 FVLTQDFLIV963 ISKGAQECTK 973 TREFERFQEM983 CYKAYLAIRQ993 HANLFINLFS1003 MMLGSGMPEL1013 QSFDDIAYIR 1023 KTLALDKTEQ1033 EALEYFMKQM1043 NDAHHGG
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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 .85S or .85S2 or .85S3 or :385S;style chemicals stick;color identity;select .A:770 or .A:772 or .A:774 or .A:778 or .A:780 or .A:800 or .A:802 or .A:836 or .A:848 or .A:849 or .A:850 or .A:851 or .A:854 or .A:856 or .A:859 or .A:922 or .A:932 or .A:933; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of NVP-BYL719 a potent and selective phosphatidylinositol-3 kinase alpha inhibitor selected for clinical evaluation. Bioorg Med Chem Lett. 2013 Jul 1;23(13):3741-8. | ||||
| REF 2 | Identification of allosteric binding sites for PI3KAlpha oncogenic mutant specific inhibitor design. Bioorg Med Chem. 2017 Feb 15;25(4):1481-1486. | ||||
| REF 3 | Engineering of an isolated p110Alpha subunit of PI3KAlpha permits crystallization and provides a platform for structure-based drug design. Protein Sci. 2014 Oct;23(10):1332-40. | ||||
| REF 4 | Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors. ACS Med Chem Lett. 2019 Oct 4;10(11):1561-1567. | ||||
| REF 5 | Crystal Structures of PI3KAlpha Complexed with PI103 and Its Derivatives: New Directions for Inhibitors Design. ACS Med Chem Lett. 2013 Dec 10;5(2):138-42. | ||||
| REF 6 | A frequent kinase domain mutation that changes the interaction between PI3Kalpha and the membrane. Proc Natl Acad Sci U S A. 2009 Oct 6;106(40):16996-7001. | ||||
| REF 7 | Discovery of a potent and isoform-selective targeted covalent inhibitor of the lipid kinase PI3KAlpha. J Med Chem. 2013 Feb 14;56(3):712-21. | ||||
| REF 8 | The Rational Design of Selective Benzoxazepin Inhibitors of the Alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326). J Med Chem. 2016 Feb 11;59(3):985-1002. | ||||
| REF 9 | Structure-Based Drug Design of Novel Potent and Selective Tetrahydropyrazolo[1,5-a]pyrazines as ATR Inhibitors. ACS Med Chem Lett. 2014 Nov 20;6(1):37-41. | ||||
| REF 10 | Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor. J Med Chem. 2022 Jun 23;65(12):8345-8379. | ||||
| REF 11 | Rationally Designed PI3KAlpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors. J Mol Biol. 2017 Jun 2;429(11):1684-1704. | ||||
| REF 12 | Discovery of imidazo[1,2-a]-pyridine inhibitors of pan-PI3 kinases that are efficacious in a mouse xenograft model. Bioorg Med Chem Lett. 2016 Feb 1;26(3):742-746. | ||||
| REF 13 | Co-crystal Structure of the Lipid Kinase PI3K alpha with a selective phosphatidylinositol-3 kinase alpha inhibitorCo-crystal Structure of the Lipid Kinase PI3K alpha with a selective phosphatidylinositol-3 kinase alpha inhibitor | ||||
| REF 14 | Discovery and Pharmacological Characterization of Novel Quinazoline-Based PI3K Delta-Selective Inhibitors. ACS Med Chem Lett. 2016 Jun 2;7(8):762-7. | ||||
| REF 15 | Crystal structure of PI3K complex with an inhibitor | ||||
| REF 16 | Crystal structure of PI3K complex with an inhibitor | ||||
| REF 17 | New Insights into PI3K Inhibitor Design using X-ray Structures of PI3KAlpha Complexed with a Potent Lead Compound. Sci Rep. 2017 Nov 6;7(1):14572. | ||||
| REF 18 | Getting the Most Out of Your Crystals: Data Collection at the New High-Flux, Microfocus MX Beamlines at NSLS-II. Molecules. 2019 Jan 30;24(3):496. | ||||
| REF 19 | Structural basis of nSH2 regulation and lipid binding in PI3KAlpha. Oncotarget. 2014 Jul 30;5(14):5198-208. | ||||
| REF 20 | Discovery of 2,6-disubstituted pyrazines as potent PI4K inhibitors with antimalarial activity | ||||
| REF 21 | Covalent Proximity Scanning of a Distal Cysteine to Target PI3KAlpha. J Am Chem Soc. 2022 Apr 13;144(14):6326-6342. | ||||
| REF 22 | (S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine (PQR530), a Potent, Orally Bioavailable, and Brain-Penetrable Dual Inhibitor of Class I PI3K and mTOR Kinase. J Med Chem. 2019 Jul 11;62(13):6241-6261. | ||||
| REF 23 | Optimization of Versatile Oxindoles as Selective PI3KDelta Inhibitors. ACS Med Chem Lett. 2020 Nov 19;11(12):2461-2469. | ||||
| REF 24 | Structure-Based Drug Design and Synthesis of PI3KAlpha-Selective Inhibitor (PF-06843195). J Med Chem. 2021 Jan 14;64(1):644-661. | ||||
| REF 25 | Design of selective PI3KDelta inhibitors using an iterative scaffold-hopping workflow. Bioorg Med Chem Lett. 2019 Sep 15;29(18):2575-2580. | ||||
| REF 26 | Discovery of 7-(3-(piperazin-1-yl)phenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine derivatives as highly potent and selective PI3KDelta inhibitors. Bioorg Med Chem Lett. 2017 Feb 15;27(4):855-861. | ||||
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