Structure of PDB 4tv3 Chain A Binding Site BS01

Receptor Information
>4tv3 Chain A (length=879) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDL
NSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQK
YTLKINHDCVPEQVIAEAIRKKTRSMLYQGKYILKVCGCDEYFLEKYPLS
QYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRKSLWVINSA
LRIKILCATYVNVNDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWL
NYDIYIPDLPRAARLCLSICSVKEEHCPLAWGNINLFDYTDTLVSGKMAL
NLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIE
EHANWSVSREAGFSYSHAGLSNRLARDNELRENDKEQLKAISTRDPLSEI
TEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPI
KPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQ
YLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCR
ACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPD
FMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELL
FQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGD
CVGLIEVVRNSHTIMQIQCKGFNSHTLHQWLKDKNKGEIYDAAIDLFTRS
CAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDRVPFVLTQDFL
IVISTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFD
DIAYIRKTLALDKTEQEALEYFMKQMNDA
Ligand information
Ligand IDML9
InChIInChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26)/t15-,16-
InChIKeyXDLYKKIQACFMJG-WKILWMFISA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2C(=Cc1c(nc(nc1C)N)N2C3CCC(OCCO)CC3)c4ccc(OC)nc4
CACTVS 3.370COc1ccc(cn1)C2=Cc3c(C)nc(N)nc3N([CH]4CC[CH](CC4)OCCO)C2=O
CACTVS 3.370COc1ccc(cn1)C2=Cc3c(C)nc(N)nc3N([C@H]4CC[C@@H](CC4)OCCO)C2=O
OpenEye OEToolkits 1.7.0Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3ccc(nc3)OC)C4CCC(CC4)OCCO
FormulaC22 H27 N5 O4
Name2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one
ChEMBLCHEMBL1234354
DrugBankDB11974
ZINCZINC000117704832
PDB chain4tv3 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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PDB4tv3 Engineering of an isolated p110 alpha subunit of PI3K alpha permits crystallization and provides a platform for structure-based drug design.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		R770 I800 K802 D810 Y836 V851 Q859 M922 I932 D933
Binding residue
(residue number reindexed from 1)		R627 I657 K659 D667 Y693 V708 Q716 M772 I782 D783
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.72,Kd=1.9nM
BindingDB: IC50=8.3nM,Ki=0.57nM
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:4tv3, PDBe:4tv3, PDBj:4tv3
PDBsum4tv3
PubMed25043846
UniProtP42336|PK3CA_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Gene Name=PIK3CA)

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