› 4qpa

X-ray diffraction
2.85Å resolution

Crystal Structure of ERK2 in complex with 7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine

Released:
DOI: 10.2210/pdb4qpa/pdb
PDB entry 4qpa coloured by chain, front view.
PDB entry 4qpa coloured by chain, side view.
PDB entry 4qpa 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

1 bound ligand:
Ligand 35W 2 x 35W
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: 82.703Å b: 82.703Å c: 275.892Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.214 0.212 0.253
Expression system: Escherichia coli

Quick links

Citations

2 citation in other articles

An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 Mpro inhibitor.
Zaidman et al. (2021)
1 more

2 mentions without citation

Data-driven analysis and druggability assessment methods to accelerate the identification of novel cancer targets.
Beis et al. (2023)
1 more