› 3zls

X-ray diffraction
2.5Å resolution

Crystal structure of MEK1 in complex with fragment 6

Released:
DOI: 10.2210/pdb3zls/pdb
PDB entry 3zls coloured by chain, front view.
PDB entry 3zls coloured by chain, side view.
PDB entry 3zls coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
The use of virtual screening and differential scanning fluorimetry for the rapid identification of fragments active against MEK1.
Amaning K, Lowinski M, Vallee F, Steier V, Marcireau C, Ugolini A, Delorme C, Foucalt F, McCort G, Derimay N, Andouche C, Vougier S, Llopart S, Halland N, Rak A
Bioorg Med Chem Lett 23 3620-6 (2013)
PMID: 23648182

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: 348 amino acids
Theoretical weight: 38.92 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q02750 (Residues: 37-383; Coverage: 88%)
Gene names: MAP2K1, MEK1, PRKMK1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand 92P 1 x 92P
Ligand NA 1 x NA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF
Spacegroup: P6122
Unit cell:
a: 76.683Å b: 76.683Å c: 221.983Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.195 0.192 0.234
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

Key Topics in Molecular Docking for Drug Design.
Torres et al. (2019)
1 more

7 mentions without citation

The azaindole framework in the design of kinase inhibitors.
Mérour et al. (2014)
6 more