Structure of PDB 7k6o Chain A Binding Site BS01

Receptor Information
>7k6o Chain A (length=852) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNS
PHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYT
LKINHDCVPEQVIAEAIRKKTRSQGKYILKVCGCDEYFLEKYPLSQYKYI
RSCIMLGRMPNLMLMAKESLYSQLPMTMPSYSTKSLWVINSALRIKILCA
TYVNIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDL
PRAARLCLSICSVKGRKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVP
HGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWS
VRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSV
KWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKY
LTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLK
SEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQE
KKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIM
SSAKRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMEN
IWQNQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCKGGLKGALQF
NSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIM
VKDDGQLFHIDFGHFLDFVLTQDFLIVITKTREFERFQEMCYKAYLAIRQ
HANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQM
ND
Ligand information
Ligand IDVY1
InChIInChI=1S/C19H27N9O3S/c1-21-32(29,30)27-4-2-14(12-27)28-5-3-15-16(13-10-22-18(20)23-11-13)24-19(25-17(15)28)26-6-8-31-9-7-26/h10-11,14,21H,2-9,12H2,1H3,(H2,20,22,23)/t14-/m0/s1
InChIKeyGDUURIYHJNAYDO-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNS(=O)(=O)N1CC[C@@H](C1)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5
OpenEye OEToolkits 2.0.7CNS(=O)(=O)N1CCC(C1)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5
ACDLabs 12.01c1c(cnc(n1)N)c5c2c(N(CC2)C3CCN(C3)S(NC)(=O)=O)nc(N4CCOCC4)n5
CACTVS 3.385CN[S](=O)(=O)N1CC[CH](C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5
CACTVS 3.385CN[S](=O)(=O)N1CC[C@@H](C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5
FormulaC19 H27 N9 O3 S
Name(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide
ChEMBLCHEMBL3919768
DrugBank
ZINC
PDB chain7k6o Chain A Residue 9001 [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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PDB7k6o Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195).
Resolution2.738 Å
Binding residue
(original residue number in PDB)		R770 M772 W780 K802 D810 I848 E849 V851 Q859 M922 D933
Binding residue
(residue number reindexed from 1)		R598 M600 W608 K630 D638 I676 E677 V679 Q687 M750 D761
Annotation score1
Binding affinityBindingDB: Ki=0.124nM
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:7k6o, PDBe:7k6o, PDBj:7k6o
PDBsum7k6o
PubMed33356246
UniProtP42336|PK3CA_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Gene Name=PIK3CA)

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