Structure of PDB 2p3g Chain X Binding Site BS01

Receptor Information
>2p3g Chain X (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKM
LQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGG
ELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLY
TSKRPNAILKLTDFGFAKETTSKYDKSCDMWSLGVIMYILLCGYPPFYSG
QYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVP
QTPLHTSRVLKEDKERWEDVKEEMTSALATMR
Ligand information
Ligand IDF10
InChIInChI=1S/C18H14FN3O/c19-14-4-2-1-3-12(14)17-9-11(5-7-20-17)16-10-13-15(22-16)6-8-21-18(13)23/h1-5,7,9-10,22H,6,8H2,(H,21,23)
InChIKeyXJJYJNMNYDNXNO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Fc1ccccc1c4nccc(c3cc2C(=O)NCCc2n3)c4
OpenEye OEToolkits 1.5.0c1ccc(c(c1)c2cc(ccn2)c3cc4c([nH]3)CCNC4=O)F
CACTVS 3.341Fc1ccccc1c2cc(ccn2)c3[nH]c4CCNC(=O)c4c3
FormulaC18 H14 F N3 O
Name2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
ChEMBLCHEMBL226471
DrugBankDB07728
ZINCZINC000016052794
PDB chain2p3g Chain X Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2p3g Pyrrolopyridine Inhibitors of Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MK-2).
Resolution3.8 Å
Binding residue
(original residue number in PDB)		L70 A91 K93 E139 C140 L141 T206 D207
Binding residue
(residue number reindexed from 1)		L26 A47 K49 E95 C96 L97 T162 D163
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.90,IC50=0.126uM
BindingDB: EC50=372nM,IC50=8900nM
Enzymatic activity
Catalytic site (original residue number in PDB) N191 D207
Catalytic site (residue number reindexed from 1) N147 D163
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:2p3g, PDBe:2p3g, PDBj:2p3g
PDBsum2p3g
PubMed17480064
UniProtP49137|MAPK2_HUMAN MAP kinase-activated protein kinase 2 (Gene Name=MAPKAPK2)

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