Structure of PDB 8exv Chain A Binding Site BS01

Receptor Information
>8exv Chain A (length=895) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDL
NSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSDKQKYTL
KINHDCVPEQVIAEAIRKKTRSMYQGKYILKVCGCDEYFLEKYPLSQYKY
IRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRTSTKSLWVINSA
LRIKILCATYVNVNIIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNE
WLNYDIYIPDLPRAARLCLSICSVEEHCPLAWGNINLFDYTDTLVSGKMA
LNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVI
EEHANWSVSREAGFSYSHAGLSNRLARDNELRENDKEQLKAISTRDPLSE
ITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPP
IKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYE
QYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYC
RACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRP
DFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSEL
LFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIG
DCVGLIEVVRNSHTIMQIQCKFNSHTLHQWLKDKNKGEIYDAAIDLFTRS
CAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHKKRERVPFVL
TQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMML
GSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDAHHGGW
Ligand information
Ligand IDX3N
InChIInChI=1S/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/t9-,12-/m0/s1
InChIKeySGEUNORSOZVTOL-CABZTGNLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)N)Nc1ccc-2c(c1)OCCn3c2nc(c3)N4[C@@H](COC4=O)C(F)F
CACTVS 3.385C[CH](Nc1ccc2c(OCCn3cc(nc23)N4[CH](COC4=O)C(F)F)c1)C(N)=O
CACTVS 3.385C[C@H](Nc1ccc2c(OCCn3cc(nc23)N4[C@@H](COC4=O)C(F)F)c1)C(N)=O
OpenEye OEToolkits 2.0.7CC(C(=O)N)Nc1ccc-2c(c1)OCCn3c2nc(c3)N4C(COC4=O)C(F)F
ACDLabs 12.01FC(F)C1COC(=O)N1c1nc2c3ccc(NC(C)C(N)=O)cc3OCCn2c1
FormulaC18 H19 F2 N5 O4
NameN~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide
ChEMBLCHEMBL4650215
DrugBankDB15275
ZINCZINC000669678973
PDB chain8exv Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8exv Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		S774 W780 I800 Y836 I848 V851 S854 Q859 M922 I932 D933
Binding residue
(residue number reindexed from 1)		S632 W638 I658 Y694 I706 V709 S712 Q717 M772 I782 D783
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.1.137: phosphatidylinositol 3-kinase.
2.7.1.153: phosphatidylinositol-4,5-bisphosphate 3-kinase.
Gene Ontology
Molecular Function
GO:0016301 kinase activity
Biological Process
GO:0046854 phosphatidylinositol phosphate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8exv, PDBe:8exv, PDBj:8exv
PDBsum8exv
PubMed36455032
UniProtP42336|PK3CA_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Gene Name=PIK3CA)

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