Structure of PDB 2jbp Chain H Binding Site BS01

Receptor Information
>2jbp Chain H (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKML
QDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGE
LFSRIQDRGAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSK
RPNAILKLTDFGFAKETTSHYVAPEVLGPEKYDKSCDMWSLGVIMYILLC
GYPPFYISPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRM
TITEFMNHPWIMQSTKVPQTPLHTSRVLKEDK
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 chain2jbp Chain H Residue 1347 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jbp Structural basis for a high affinity inhibitor bound to protein kinase MK2.
Resolution3.31 Å
Binding residue
(original residue number in PDB)		L70 V78 A91 K93 L141 D142 L193 D207
Binding residue
(residue number reindexed from 1)		L25 V33 A46 K48 L96 D97 L146 D160
Annotation score1
Binding affinityBindingDB: IC50=8.5nM,EC50=49nM
Enzymatic activity
Catalytic site (original residue number in PDB) D186 K188 E190 N191 D207 S216
Catalytic site (residue number reindexed from 1) D139 K141 E143 N144 D160 S169
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:2jbp, PDBe:2jbp, PDBj:2jbp
PDBsum2jbp
PubMed17449059
UniProtP49137|MAPK2_HUMAN MAP kinase-activated protein kinase 2 (Gene Name=MAPKAPK2)

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