Structure of PDB 2jbo Chain A Binding Site BS01

Receptor Information
>2jbo Chain A (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQFHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALK
MLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDG
GELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLL
YTSKRPNAILKLTDFGFAKETTCYTPYYVAPEVLGPEKYDKSCDMWSLGV
IMYILLCGYPPFYSNHGLAISPGMKTRIRMGQYEFPNPEWSEVSEEVKML
IRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEDK
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 chain2jbo Chain A Residue 1348 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jbo Structural Basis for a High Affinity Inhibitor Bound to Protein Kinase Mk2.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		L70 L72 K93 L141 D207
Binding residue
(residue number reindexed from 1)		L27 L29 K50 L98 D164
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 T226
Catalytic site (residue number reindexed from 1) D143 K145 E147 N148 D164 T175
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:2jbo, PDBe:2jbo, PDBj:2jbo
PDBsum2jbo
PubMed17449059
UniProtP49137|MAPK2_HUMAN MAP kinase-activated protein kinase 2 (Gene Name=MAPKAPK2)

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