› 3pp1

X-ray diffraction
2.7Å resolution

Crystal Structure of the Human Mitogen-activated protein kinase kinase 1 (MEK 1) in complex with ligand and MgATP

Released:
DOI: 10.2210/pdb3pp1/pdb
PDB entry 3pp1 coloured by chain, front view.
PDB entry 3pp1 coloured by chain, side view.
PDB entry 3pp1 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of TAK-733, a potent and selective MEK allosteric site inhibitor for the treatment of cancer.
Dong Q, Dougan DR, Gong X, Halkowycz P, Jin B, Kanouni T, O'Connell SM, Scorah N, Shi L, Wallace MB, Zhou F
Bioorg Med Chem Lett 21 1315-9 (2011)
PMID: 21310613

Function and Biology Details

Reaction catalysed: 
ATP + L-seryl/L-threonyl/L-tyrosyl-[protein] = ADP + O-phospho-L-seryl/O-phospho-L-threonyl/O-phospho-L-tyrosyl-[protein]
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-169744 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dual specificity mitogen-activated protein kinase kinase 1 Chain: A
Molecule details ›
Chain: A
Length: 328 amino acids
Theoretical weight: 36.64 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q02750 (Residues: 62-382; Coverage: 82%)
Gene names: MAP2K1, MEK1, PRKMK1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

4 bound ligands:
Ligand ATP 1 x ATP
Ligand MG 1 x MG
Ligand IZG 1 x IZG
Ligand ACT 1 x ACT
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.3
Spacegroup: P62
Unit cell:
a: 82.086Å b: 82.086Å c: 129.254Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.184 0.182 0.219
Expression system: Escherichia coli

Quick links

Citations

24 review citations

Targeting RAS-ERK signalling in cancer: promises and challenges.
Samatar et al. (2014)
23 more

14 mentions without citation

MEK1/2 Inhibitors: Molecular Activity and Resistance Mechanisms.
Wu et al. (2015)
13 more