› 6qag

X-ray diffraction
2.07Å resolution

ERK2 mini-fragment binding

Released:
DOI: 10.2210/pdb6qag/pdb
PDB entry 6qag coloured by chain, front view.
PDB entry 6qag coloured by chain, side view.
PDB entry 6qag coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
O'Reilly M, Cleasby A, Davies TG, Hall RJ, Ludlow RF, Murray CW, Tisi D, Jhoti H
Drug Discov Today 24 1081-1086 (2019)
PMID: 30878562

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: 42.55 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P28482 (Residues: 1-360; Coverage: 100%)
Gene names: ERK2, MAPK1, PRKM1, PRKM2
Sequence domains: Protein kinase domain

Ligands and Environments

2 bound ligands:
Ligand SO4 3 x SO4
Ligand HUH 2 x HUH
1 modified residue:
Ligand CME 1 x CME

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-X
Spacegroup: P21
Unit cell:
a: 48.602Å b: 69.189Å c: 59.935Å
α: 90° β: 109.39° γ: 90°
R-values:
R R work R free
0.187 0.184 0.235
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

5 review citations

Fragment-based drug discovery-the importance of high-quality molecule libraries.
Bon et al. (2022)
4 more