Structure of PDB 3r2y Chain A Binding Site BS01

Receptor Information
>3r2y Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKML
QDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGE
LFSRIQDTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNA
ILKLTDFGFAKETTDKSCDMWSLGVIMYILLCGYPPFYMKTRIRMGQYEF
PNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPL
HTSRVLKED
Ligand information
Ligand IDP4O
InChIInChI=1S/C21H16N4O/c26-21-16-11-20(25-18(16)6-8-23-21)14-5-7-22-19(10-14)15-9-13-3-1-2-4-17(13)24-12-15/h1-5,7,9-12,25H,6,8H2,(H,23,26)
InChIKeyOWFLADWRSCINST-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc5c([nH]4)CCNC5=O
CACTVS 3.341O=C1NCCc2[nH]c(cc12)c3ccnc(c3)c4cnc5ccccc5c4
ACDLabs 10.04O=C2c1cc(nc1CCN2)c5ccnc(c3cc4ccccc4nc3)c5
FormulaC21 H16 N4 O
Name2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
ChEMBLCHEMBL226403
DrugBankDB08358
ZINCZINC000016052855
PDB chain3r2y Chain A Residue 3 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r2y Structure-based lead identification of ATP-competitive MK2 inhibitors.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L70 L72 A91 K93 L141 D142 L193 D207
Binding residue
(residue number reindexed from 1)		L25 L27 A46 K48 L96 D97 L142 D156
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.07,IC50=8.5nM
BindingDB: IC50=8.5nM,EC50=49nM
Enzymatic activity
Catalytic site (original residue number in PDB) D186 K188 E190 N191 D207
Catalytic site (residue number reindexed from 1) D135 K137 E139 N140 D156
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:3r2y, PDBe:3r2y, PDBj:3r2y
PDBsum3r2y
PubMed21565500
UniProtP49137|MAPK2_HUMAN MAP kinase-activated protein kinase 2 (Gene Name=MAPKAPK2)

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