› 3twj

X-ray diffraction
2.9Å resolution

Rho-associated protein kinase 1 (ROCK 1) IN COMPLEX WITH RKI1447

Released:
DOI: 10.2210/pdb3twj/pdb
PDB entry 3twj coloured by chain, front view.
PDB entry 3twj coloured by chain, side view.
PDB entry 3twj coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
RKI-1447 is a potent inhibitor of the Rho-associated ROCK kinases with anti-invasive and antitumor activities in breast cancer.
Patel RA, Forinash KD, Pireddu R, Sun Y, Sun N, Martin MP, Schönbrunn E, Lawrence NJ, Sebti SM
Cancer Res 72 5025-34 (2012)
PMID: 22846914

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

Assembly composition:
homo dimer (preferred)
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: 410 amino acids
Theoretical weight: 47.49 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q13464 (Residues: 6-415; Coverage: 30%)
Gene name: ROCK1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand 07R 2 x 07R
Ligand EDO 3 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: C2221
Unit cell:
a: 145.67Å b: 150.92Å c: 205.09Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.224 0.224 0.289
Expression system: Spodoptera frugiperda

Quick links

Citations

24 review citations

Turning foes to friends: targeting cancer-associated fibroblasts.
Chen et al. (2019)
23 more

2 mentions without citation

Discovery of Novel ROCK1 Inhibitors via Integrated Virtual Screening Strategy and Bioassays.
Shen et al. (2015)
1 more