› 4qp6

X-ray diffraction
3.1Å resolution

Crystal Structure of ERK2 in complex with 5H-pyrrolo[2,3-b]pyrazine

Released:
DOI: 10.2210/pdb4qp6/pdb
PDB entry 4qp6 coloured by chain, front view.
PDB entry 4qp6 coloured by chain, side view.
PDB entry 4qp6 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Burdick DJ, Wang S, Heise C, Pan B, Drummond J, Yin J, Goeser L, Magnuson S, Blaney J, Moffat J, Wang W, Chen H
Bioorg Med Chem Lett 25 4728-4732 (2015)
PMID: 26338362

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: 369 amino acids
Theoretical weight: 42.63 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P28482 (Residues: 1-360; Coverage: 100%)
Gene names: ERK2, MAPK1, PRKM1, PRKM2
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand 36N 2 x 36N
Ligand IMD 1 x IMD
1 modified residue:
Ligand NEP 2 x NEP

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: P41212
Unit cell:
a: 82.533Å b: 82.533Å c: 275.85Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.215 0.213 0.251
Expression system: Escherichia coli

Quick links

Citations

2 review citations

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

1 mention without citation

Anti-Colon Cancer Activity of Dietary Phytochemical Soyasaponin I and the Induction of Metabolic Shifts in HCT116.
Xia et al. (2022)