Structure of PDB 3kga Chain A Binding Site BS01

Receptor Information

>3kga Chain A (length=290) Species: 9606 (Homo sapiens)

HVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQ
DCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGEL
FSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTS
KRPNAILKLTDFGFAKETTGEKYDKSCDMWSLGVIMYILLCGYPPFYSPG
MKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPW
IMQSTKVPQTPLHTSRVLKEDKERWEDVKEEMTSALATMR

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 3kga Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3kga Novel 3-aminopyrazole inhibitors of MK-2 discovered by scaffold hopping strategy.
• Resolution: 2.55 Å
• Binding residue (original residue number in PDB): S112 C114 I117
• Binding residue (residue number reindexed from 1): S66 C68 I71
• Annotation score: 1

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

External links

• PDB: RCSB:3kga, PDBe:3kga, PDBj:3kga
• PDBsum: 3kga
• PubMed: 20060294
• UniProt: P49137|MAPK2_HUMAN MAP kinase-activated protein kinase 2 (Gene Name=MAPKAPK2)