› 4o6e

X-ray diffraction
1.95Å resolution

Discovery of 5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine Inhibitors of Erk2

Released:
DOI: 10.2210/pdb4o6e/pdb
PDB entry 4o6e coloured by chain, front view.
PDB entry 4o6e coloured by chain, side view.
PDB entry 4o6e coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of 5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine inhibitors of Erk2.
Blake JF, Gaudino JJ, De Meese J, Mohr P, Chicarelli M, Tian H, Garrey R, Thomas A, Siedem CS, Welch MB, Kolakowski G, Kaus R, Burkard M, Martinson M, Chen H, Dean B, Dudley DA, Gould SE, Pacheco P, Shahidi-Latham S, Wang W, West K, Yin J, Moffat J, Schwarz JB
Bioorg Med Chem Lett 24 2635-9 (2014)
PMID: 24813737

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 Chain: A
Molecule details ›
Chain: A
Length: 368 amino acids
Theoretical weight: 42.65 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P28482 (Residues: 13-360; Coverage: 97%)
Gene names: ERK2, MAPK1, PRKM1, PRKM2
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 2SH 1 x 2SH
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.1
Spacegroup: P21
Unit cell:
a: 46.85Å b: 65.766Å c: 52.654Å
α: 90° β: 95° γ: 90°
R-values:
R R work R free
0.223 0.18 0.223
Expression system: Escherichia coli

Quick links

Citations

2 review citations

The RAF-MEK-ERK pathway: targeting ERK to overcome obstacles to effective cancer therapy.
Yu et al. (2015)
1 more

6 mentions without citation

A small molecule compound berberine as an orally active therapeutic candidate against COVID-19 and SARS: A computational and mechanistic study.
Wang et al. (2021)
5 more