Structure of PDB 7k6n Chain A Binding Site BS01

Receptor Information
>7k6n Chain A (length=875) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNS
PHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYT
LKINHDCVPEQVIAEAIRKKTRSQGKYILKVCGCDEYFLEKYPLSQYKYI
RSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYTKSLWVINSALRIKIL
CATYVIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPD
LPRAARLCLSICSVKGRKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPV
PHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANW
SVSREAGFSYSHAGLSNRLRENDKEQLKAISTRDPLSEITEQEKDFLWSH
RHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDC
NYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLL
KKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNR
QVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSP
LNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELLFQNNEIIFKNG
DDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEVVRNS
HTIMQIQCKGGLKGALQFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGY
CVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDLTQDFLIVISKGAQE
CTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIA
YIRKTLALDKTEQEALEYFMKQMND
Ligand information
Ligand IDVY4
InChIInChI=1S/C24H34N8O3/c1-23(2,3)35-22(33)31-8-6-24(4,15-31)32-7-5-17-18(16-13-26-20(25)27-14-16)28-21(29-19(17)32)30-9-11-34-12-10-30/h13-14H,5-12,15H2,1-4H3,(H2,25,26,27)/t24-/m0/s1
InChIKeyMEWKDLGRKBRJAF-DEOSSOPVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)N1CC[C@@](C)(C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5
CACTVS 3.385CC(C)(C)OC(=O)N1CC[C](C)(C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5
OpenEye OEToolkits 2.0.7CC1(CCN(C1)C(=O)OC(C)(C)C)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5
OpenEye OEToolkits 2.0.7C[C@@]1(CCN(C1)C(=O)OC(C)(C)C)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5
ACDLabs 12.01c1c(cnc(n1)N)c5c2c(N(CC2)C3(CCN(C(OC(C)(C)C)=O)C3)C)nc(N4CCOCC4)n5
FormulaC24 H34 N8 O3
Nametert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate
ChEMBLCHEMBL3901131
DrugBank
ZINC
PDB chain7k6n 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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PDB7k6n Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195).
Resolution2.77 Å
Binding residue
(original residue number in PDB)		M772 S774 W780 I848 E849 V850 V851 S854 Q859 D933
Binding residue
(residue number reindexed from 1)		M618 S620 W626 I694 E695 V696 V697 S700 Q705 D779
Annotation score1
Binding affinityBindingDB: Ki=<0.018nM
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:7k6n, PDBe:7k6n, PDBj:7k6n
PDBsum7k6n
PubMed33356246
UniProtP42336|PK3CA_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Gene Name=PIK3CA)

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