› 4w7p

X-ray diffraction
2.8Å resolution

Crystal Structure of ROCK 1 bound to YB-15-QD37

Released:
DOI: 10.2210/pdb4w7p/pdb
PDB entry 4w7p coloured by chain, front view.
PDB entry 4w7p coloured by chain, side view.
PDB entry 4w7p coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Novel ROCK inhibitors for the treatment of pulmonary arterial hypertension.
Shaw D, Hollingworth G, Soldermann N, Sprague E, Schuler W, Vangrevelinghe E, Duggan N, Thomas M, Kosaka T, Waters N, van Eis MJ
Bioorg Med Chem Lett 24 4812-7 (2014)
PMID: 25248678

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assemblies composition:
homo dimer (preferred)
homo tetramer
Assembly name:
PDBe Complex ID:
PDB-CPX-171700 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Rho-associated protein kinase 1 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 411 amino acids
Theoretical weight: 47.38 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q13464 (Residues: 2-410; Coverage: 30%)
Gene name: ROCK1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 3J7 4 x 3J7
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P21
Unit cell:
a: 61.545Å b: 179.659Å c: 89.269Å
α: 90° β: 104.59° γ: 90°
R-values:
R R work R free
0.208 0.206 0.246
Expression system: Spodoptera frugiperda

Quick links

Citations

5 review citations

Rho kinase inhibitors: a patent review (2014 - 2016).
Defert et al. (2017)
4 more

4 mentions without citation

The multifaceted allosteric regulation of Aurora kinase A.
Levinson NM. (2018)
3 more