› 4xj0

X-ray diffraction
2.58Å resolution

Crystal structure of ERK2 in complex with an inhibitor 14K

Released:
DOI: 10.2210/pdb4xj0/pdb
PDB entry 4xj0 coloured by chain, front view.
PDB entry 4xj0 coloured by chain, side view.
PDB entry 4xj0 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of highly potent, selective, and efficacious small molecule inhibitors of ERK1/2.
Ren L, Grina J, Moreno D, Blake JF, Gaudino JJ, Garrey R, Metcalf AT, Burkard M, Martinson M, Rasor K, Chen H, Dean B, Gould SE, Pacheco P, Shahidi-Latham S, Yin J, West K, Wang W, Moffat JG, Schwarz JB
J Med Chem 58 1976-91 (2015)
PMID: 25603482

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-151230 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Mitogen-activated protein kinase 1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 349 amino acids
Theoretical weight: 40.68 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P28482 (Residues: 12-360; Coverage: 97%)
Gene names: ERK2, MAPK1, PRKM1, PRKM2
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 41B 2 x 41B
1 modified residue:
Ligand NEP 2 x NEP

Experiments and Validation Details

Entry percentile scores
X-ray source: CLSI BEAMLINE 08ID-1
Spacegroup: P41212
Unit cell:
a: 83.191Å b: 83.191Å c: 274.493Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.21 0.208 0.244
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Targeting ERK, an Achilles' Heel of the MAPK pathway, in cancer therapy.
Liu et al. (2018)
1 more

2 mentions without citation

Development of small molecule extracellular signal-regulated kinases (ERKs) inhibitors for cancer therapy.
Pan et al. (2022)
1 more