Structure of PDB 7k71 Chain A Binding Site BS01

Receptor Information
>7k71 Chain A (length=843) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNS
PHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYT
LKINHDCVPEQVIAEAIRKKTRSQGKYILKVCGCDEYFLEKYPLSQYKYI
RSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSTKSLWVINSALRIKI
LCATYVNIDKIYVRTGIYHGGEPLCDNVNTQRVPRWNEWLNYDIYIPDLP
RAARLCLSICSVKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLE
DLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSVREN
DKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNS
RDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDD
KLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMH
NKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDE
TQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAK
RPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQN
QGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCKNSHTLHQWLKDKN
KGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFG
HFLDLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINL
FSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMN
Ligand information
Ligand IDVYP
InChIInChI=1S/C12H14N6O/c13-11-15-7-9(8-16-11)10-1-2-14-12(17-10)18-3-5-19-6-4-18/h1-2,7-8H,3-6H2,(H2,13,15,16)
InChIKeyWCSNDONKXWSCEI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncc(cn1)c2ccnc(n2)N3CCOCC3
OpenEye OEToolkits 2.0.7c1cnc(nc1c2cnc(nc2)N)N3CCOCC3
ACDLabs 12.01c2cnc(N1CCOCC1)nc2c3cnc(nc3)N
FormulaC12 H14 N6 O
Name2-(morpholin-4-yl)[4,5'-bipyrimidin]-2'-amine
ChEMBLCHEMBL1672331
DrugBank
ZINCZINC000066077052
PDB chain7k71 Chain A Residue 9001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7k71 Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195).
Resolution2.9 Å
Binding residue
(original residue number in PDB)		D810 I848 V851 I932 D933
Binding residue
(residue number reindexed from 1)		D634 I672 V675 I747 D748
Annotation score1
Binding affinityBindingDB: EC50=130nM,IC50=14nM
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:7k71, PDBe:7k71, PDBj:7k71
PDBsum7k71
PubMed33356246
UniProtP42336|PK3CA_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Gene Name=PIK3CA)

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