Structure of PDB 8exl Chain A Binding Site BS01

Receptor Information
>8exl Chain A (length=892) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDL
NSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSDKQKYTL
KINHDCVPEQVIAEAIRKKTRSMGKYILKVCGCDEYFLEKYPLSQYKYIR
SCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRTSTKSLWVINSALR
IKILCATYVNVNIIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWL
NYDIYIPDLPRAARLCLSICSVEEHCPLAWGNINLFDYTDTLVSGKMALN
LWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEE
HANWSVSREAGFSYSHAGLSNRLARDNELRENDKEQLKAISTRDPLSEIT
EQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIK
PEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQY
LDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRA
CGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDF
MDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELLF
QNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDC
VGLIEVVRNSHTIMQIQCKFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCA
GYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHKRERVPFVLTQD
FLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSG
MPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDAHHGGW
Ligand information
Ligand ID799
InChIInChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)
InChIKeyBEUQXVWXFDOSAQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1nc(n(n1)C(C)C)c2cn3c(n2)-c4ccc(cc4OCC3)c5cnn(c5)C(C)(C)C(=O)N
ACDLabs 12.01C(N)(C(C)(C)n5cc(c1cc2c(cc1)c3n(CCO2)cc(n3)c4nc(C)nn4C(C)C)cn5)=O
CACTVS 3.385CC(C)n1nc(C)nc1c2cn3CCOc4cc(ccc4c3n2)c5cnn(c5)C(C)(C)C(N)=O
FormulaC24 H28 N8 O2
Name2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide;
taselisib
ChEMBLCHEMBL2387080
DrugBankDB12108
ZINCZINC000068267049
PDB chain8exl 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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PDB8exl Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
Resolution1.989 Å
Binding residue
(original residue number in PDB)		W780 Y836 I848 V851 S854 H855 Q859 I932 D933
Binding residue
(residue number reindexed from 1)		W636 Y692 I704 V707 S710 H711 Q715 I780 D781
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8exl, PDBe:8exl, PDBj:8exl
PDBsum8exl
PubMed36455032
UniProtP42336|PK3CA_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Gene Name=PIK3CA)

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