Structure of PDB 8exo Chain A Binding Site BS01

Receptor Information
>8exo Chain A (length=900) 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
TRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHKKKKRER
VPFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINL
FSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDAHHGGW
Ligand information
Ligand IDX3W
InChIInChI=1S/C22H27N5O4/c1-13(2)17-12-31-22(29)27(17)19-11-25-8-9-30-18-10-14(5-6-15(18)21(25)24-19)26-7-3-4-16(26)20(23)28/h5-6,10-11,13,16-17H,3-4,7-9,12H2,1-2H3,(H2,23,28)/t16-,17-/m0/s1
InChIKeyBMGFCEIOJGMOJB-IRXDYDNUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)[C@@H]1COC(=O)N1c2cn3c(n2)-c4ccc(cc4OCC3)N5CCC[C@H]5C(=O)N
OpenEye OEToolkits 2.0.7CC(C)C1COC(=O)N1c2cn3c(n2)-c4ccc(cc4OCC3)N5CCCC5C(=O)N
CACTVS 3.385CC(C)[C@@H]1COC(=O)N1c2cn3CCOc4cc(ccc4c3n2)N5CCC[C@H]5C(N)=O
CACTVS 3.385CC(C)[CH]1COC(=O)N1c2cn3CCOc4cc(ccc4c3n2)N5CCC[CH]5C(N)=O
ACDLabs 12.01CC(C)C1COC(=O)N1c1nc2c3ccc(cc3OCCn2c1)N1CCCC1C(N)=O
FormulaC22 H27 N5 O4
Name1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide
ChEMBLCHEMBL5199631
DrugBank
ZINC
PDB chain8exo 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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PDB8exo Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
Resolution2.46 Å
Binding residue
(original residue number in PDB)		S774 W780 I800 V851 S854 Q859 M922 I932 D933
Binding residue
(residue number reindexed from 1)		S635 W641 I661 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:8exo, PDBe:8exo, PDBj:8exo
PDBsum8exo
PubMed36455032
UniProtP42336|PK3CA_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Gene Name=PIK3CA)

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