Structure of PDB 8exu Chain A Binding Site BS01

Receptor Information
>8exu Chain A (length=898) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDL
NSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQK
YTLKINHDCVPEQVIAEAIRKKTRSMYQGKYILKVCGCDEYFLEKYPLSQ
YKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRTSTKSLWVI
NSALRIKILCATYVNVNIIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPR
WNEWLNYDIYIPDLPRAARLCLSICSVEEHCPLAWGNINLFDYTDTLVSG
KMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDM
SVIEEHANWSVSREAGFSYSHAGLSNRLARDNELRENDKEQLKAISTRDP
LSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKD
WPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVL
KYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLE
SYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQM
RRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIM
SELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCL
SIGDCVGLIEVVRNSHTIMQIQCKFNSHTLHQWLKDKNKGEIYDAAIDLF
TRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHKKRERVP
FVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFS
MMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDAHHGGW
Ligand information
Ligand IDX3R
InChIInChI=1S/C20H20F3N5O4/c21-20(22,23)14-9-32-19(30)28(14)15-8-27-5-6-31-13-7-11(3-4-12(13)18(27)26-15)25-16(17(24)29)10-1-2-10/h3-4,7-8,10,14,16,25H,1-2,5-6,9H2,(H2,24,29)/t14-,16-/m0/s1
InChIKeyNZDUMFRYZCPIIG-HOCLYGCPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc-2c(cc1N[C@@H](C3CC3)C(=O)N)OCCn4c2nc(c4)N5[C@@H](COC5=O)C(F)(F)F
ACDLabs 12.01FC(F)(F)C1COC(=O)N1c1nc2c3ccc(NC(C(N)=O)C4CC4)cc3OCCn2c1
CACTVS 3.385NC(=O)[CH](Nc1ccc2c(OCCn3cc(nc23)N4[CH](COC4=O)C(F)(F)F)c1)C5CC5
CACTVS 3.385NC(=O)[C@@H](Nc1ccc2c(OCCn3cc(nc23)N4[C@@H](COC4=O)C(F)(F)F)c1)C5CC5
OpenEye OEToolkits 2.0.7c1cc-2c(cc1NC(C3CC3)C(=O)N)OCCn4c2nc(c4)N5C(COC5=O)C(F)(F)F
FormulaC20 H20 F3 N5 O4
Name(2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide
ChEMBLCHEMBL5182371
DrugBank
ZINC
PDB chain8exu 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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PDB8exu Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
Resolution2.68 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)		S635 W641 I661 Y697 I709 V712 S715 Q720 M775 I785 D786
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:8exu, PDBe:8exu, PDBj:8exu
PDBsum8exu
PubMed36455032
UniProtP42336|PK3CA_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Gene Name=PIK3CA)

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