Structure of PDB 7r9y Chain A Binding Site BS01

Receptor Information
>7r9y Chain A (length=853) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDL
NSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQK
YTLKINHDCVPEQVIAEAIRKKTRSQGKYILKVCGCDEYFLEKYPLSQYK
YIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRKSLWVINSALRI
KILCATYVNIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIP
DLPRAARLCLSICSVKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPH
GLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSL
RENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVK
WNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYL
TDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKS
EMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEK
KDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMS
SAKRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENI
WQNQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCKGGLKGALQFN
SHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMV
KDDGQLFHIDFGHFLDPFVLTQDFLIVISTKTREFERFQEMCYKAYLAIR
QHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQ
MND
Ligand information
Ligand ID2IX
InChIInChI=1S/C28H37F2N11O4/c1-3-20(42)38-6-4-18(5-7-38)25(44)37(2)17-21(43)39-8-10-40(11-9-39)27-34-24(19-16-32-26(31)33-22(19)23(29)30)35-28(36-27)41-12-14-45-15-13-41/h3,16,18,23H,1,4-15,17H2,2H3,(H2,31,32,33)
InChIKeyDQXALALSPTWDRV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(CC(=O)N1CCN(CC1)c2nc(nc(n2)N3CCOCC3)c4cnc(nc4C(F)F)N)C(=O)C5CCN(CC5)C(=O)C=C
ACDLabs 12.01C=CC(=O)N1CCC(CC1)C(=O)N(C)CC(=O)N1CCN(CC1)c1nc(nc(n1)c1cnc(N)nc1C(F)F)N1CCOCC1
CACTVS 3.385CN(CC(=O)N1CCN(CC1)c2nc(nc(n2)c3cnc(N)nc3C(F)F)N4CCOCC4)C(=O)C5CCN(CC5)C(=O)C=C
FormulaC28 H37 F2 N11 O4
NameN-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-N-methyl-1-(prop-2-enoyl)piperidine-4-carboxamide
ChEMBLCHEMBL5268290
DrugBank
ZINC
PDB chain7r9y 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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PDB7r9y Covalent Proximity Scanning of a Distal Cysteine to Target PI3K alpha.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		M772 I800 K802 D810 I848 V850 V851 C862 I932 D933
Binding residue
(residue number reindexed from 1)		M599 I627 K629 D637 I675 V677 V678 C689 I759 D760
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:7r9y, PDBe:7r9y, PDBj:7r9y
PDBsum7r9y
PubMed35353516
UniProtP42336|PK3CA_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Gene Name=PIK3CA)

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