Structure of PDB 3m42 Chain A Binding Site BS01

Receptor Information
>3m42 Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQ
DCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGEL
FSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTS
KRPNAILKLTDFGFAKETTGEKYDKSCDMWSLGVIMYILLCGYPPFYSPG
MKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPW
IMQSTKVPQTPLHTSRVLKEDKERWEDVKEEMTSALATMR
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain3m42 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3m42 Novel pyrrolo[2,3-f]isoquinoline based MAPKAP-K2 (MK2) inhibitors with potent in vitro and in vivo activity
Resolution2.68 Å
Binding residue
(original residue number in PDB)		S112 Q113 C114 I117
Binding residue
(residue number reindexed from 1)		S66 Q67 C68 I71
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D186 K188 N191 D207
Catalytic site (residue number reindexed from 1) D140 K142 N145 D161
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:3m42, PDBe:3m42, PDBj:3m42
PDBsum3m42
PubMed
UniProtP49137|MAPK2_HUMAN MAP kinase-activated protein kinase 2 (Gene Name=MAPKAPK2)

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