Structure of PDB 3dv3 Chain A Binding Site BS01

Receptor Information

>3dv3 Chain A (length=288) Species: 9606 (Homo sapiens)

MELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQ
IIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGR
IPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFG
VSGQLIDSMANGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPI
PPPDAKELELMFPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIK
NPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLN

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: 3dv3 Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3dv3 Beyond the MEK-pocket: can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK?
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): N195 D208
• Binding residue (residue number reindexed from 1): N135 D148
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D190 K192 S194 N195 D208 D217 T226
• Catalytic site (residue number reindexed from 1): D130 K132 S134 N135 D148 D157 T163
• Enzyme Commision number: 2.7.12.2: mitogen-activated protein kinase kinase.

Gene Ontology

Molecular Function

• GO:0004672 protein kinase activity
• GO:0005524 ATP binding

Biological Process

• GO:0006468 protein phosphorylation

External links

• PDB: RCSB:3dv3, PDBe:3dv3, PDBj:3dv3
• PDBsum: 3dv3
• PubMed: 19019675
• UniProt: Q02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)