Structure of PDB 7k6m Chain A Binding Site BS01

Receptor Information
>7k6m Chain A (length=878) 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
LCATYVNIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYI
PDLPRAARLCLSICSVKGRKEEHCPLAWGNINLFDYTDTLVSGKMALNLW
PVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHA
NWSVRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLL
LSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCL
EKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFW
HLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDIL
KQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEEC
RIMSSAKRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRI
MENIWQNQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCKGGLKGA
LQFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNS
NIMVKDDGQLFHIDFGHFLDHKKKKFGYKRERVPFVLTQDFLIVISKGAQ
ECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDI
AYIRKTLALDKTEQEALEYFMKQMNDAH
Ligand information
Ligand IDVXY
InChIInChI=1S/C20H25F3N8O4/c21-13(22)9-35-19(33)31-2-1-20(10-31,11-32)29-16-14(23)15(12-7-25-17(24)26-8-12)27-18(28-16)30-3-5-34-6-4-30/h7-8,13,32H,1-6,9-11H2,(H2,24,25,26)(H,27,28,29)/t20-/m0/s1
InChIKeyRTOREZYNLPQUKM-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(cnc(n1)N)c2c(c(nc(n2)N3CCOCC3)NC4(CCN(C4)C(=O)OCC(F)F)CO)F
OpenEye OEToolkits 2.0.7c1c(cnc(n1)N)c2c(c(nc(n2)N3CCOCC3)N[C@]4(CCN(C4)C(=O)OCC(F)F)CO)F
CACTVS 3.385Nc1ncc(cn1)c2nc(nc(N[C]3(CO)CCN(C3)C(=O)OCC(F)F)c2F)N4CCOCC4
CACTVS 3.385Nc1ncc(cn1)c2nc(nc(N[C@@]3(CO)CCN(C3)C(=O)OCC(F)F)c2F)N4CCOCC4
ACDLabs 12.01c1c(cnc(n1)N)c3c(c(nc(N2CCOCC2)n3)NC4(CCN(C(OCC(F)F)=O)C4)CO)F
FormulaC20 H25 F3 N8 O4
Name2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate
ChEMBLCHEMBL4756555
DrugBank
ZINC
PDB chain7k6m 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7k6m Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195).
Resolution2.413 Å
Binding residue
(original residue number in PDB)		M772 S774 W780 K802 D810 I848 V850 V851 S854 T856 Q859 S919 M922 I932 D933
Binding residue
(residue number reindexed from 1)		M603 S605 W611 K633 D641 I679 V681 V682 S685 T687 Q690 S750 M753 I763 D764
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:7k6m, PDBe:7k6m, PDBj:7k6m
PDBsum7k6m
PubMed33356246
UniProtP42336|PK3CA_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Gene Name=PIK3CA)

[Back to BioLiP]