Structure of PDB 7jiu Chain A Binding Site BS01

Receptor Information
>7jiu Chain A (length=900) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDL
NSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVDKQKYTLK
INHDCVPEQVIAEAIRKKTRSMYQGKYILKVCGCDEYFLEKYPLSQYKYI
RSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRTSTKSLWVINSAL
RIKILCATYVNVNDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEW
LNYDIYIPDLPRAARLCLSICSVEEHCPLAWGNINLFDYTDTLVSGKMAL
NLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIE
EHANWSVSREAGFSYSHAGLSNRLARDNELRENDKEQLKAISTRDPLSEI
TEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPI
KPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQ
YLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCR
ACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPD
FMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELL
FQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGD
CVGLIEVVRNSHTIMQIQCKLKALQFNSHTLHQWLKDKNKGEIYDAAIDL
FTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHKKRERV
PFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLF
SMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDAHHGGWT
Ligand information
Ligand IDVBS
InChIInChI=1S/C28H25N7O/c1-4-35-25(20-14-29-17(2)30-15-20)34-24-23(31-16-32-26(24)35)19-10-11-22-21(12-19)28(3,27(36)33-22)13-18-8-6-5-7-9-18/h5-12,14-16H,4,13H2,1-3H3,(H,33,36)/t28-/m0/s1
InChIKeyFFRRAJYYORCXFZ-NDEPHWFRSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c12c(ncnc1n(CC)c(n2)c3cnc(nc3)C)c5ccc6NC(C(C)(Cc4ccccc4)c6c5)=O
OpenEye OEToolkits 2.0.7CCn1c2c(c(ncn2)c3ccc4c(c3)[C@](C(=O)N4)(C)Cc5ccccc5)nc1c6cnc(nc6)C
OpenEye OEToolkits 2.0.7CCn1c2c(c(ncn2)c3ccc4c(c3)C(C(=O)N4)(C)Cc5ccccc5)nc1c6cnc(nc6)C
CACTVS 3.385CCn1c(nc2c1ncnc2c3ccc4NC(=O)[C](C)(Cc5ccccc5)c4c3)c6cnc(C)nc6
CACTVS 3.385CCn1c(nc2c1ncnc2c3ccc4NC(=O)[C@@](C)(Cc5ccccc5)c4c3)c6cnc(C)nc6
FormulaC28 H25 N7 O
Name(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one
ChEMBLCHEMBL4744546
DrugBank
ZINC
PDB chain7jiu 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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PDB7jiu Optimization of Versatile Oxindoles as Selective PI3K delta Inhibitors.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		R770 M772 W780 Y836 I848 E849 V851
Binding residue
(residue number reindexed from 1)		R627 M629 W637 Y693 I705 E706 V708
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:7jiu, PDBe:7jiu, PDBj:7jiu
PDBsum7jiu
PubMed33335668
UniProtP42336|PK3CA_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Gene Name=PIK3CA)

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