› 3ncz

X-ray diffraction
3Å resolution

X-Ray Co-structure of Rho-Associated Protein Kinase (ROCK1) with a potent 2H-isoquinolin-1-one inhibitor

Released:
DOI: 10.2210/pdb3ncz/pdb
PDB entry 3ncz coloured by chain, front view.
PDB entry 3ncz coloured by chain, side view.
PDB entry 3ncz coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Substituted 2H-isoquinolin-1-ones as potent Rho-kinase inhibitors: part 2, optimization for blood pressure reduction in spontaneously hypertensive rats.
Ginn JD, Bosanac T, Chen R, Cywin C, Hickey E, Kashem M, Kerr S, Kugler S, Li X, Prokopowicz A, Schlyer S, Smith JD, Turner MR, Wu F, Young ER
Bioorg Med Chem Lett 20 5153-6 (2010)
PMID: 20678931

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: 415 amino acids
Theoretical weight: 48.01 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

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

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06DA
Spacegroup: C2
Unit cell:
a: 161.439Å b: 80.863Å c: 166.619Å
α: 90° β: 117.22° γ: 90°
R-values:
R R work R free
0.259 0.255 0.328
Expression system: Spodoptera frugiperda

Quick links

Citations

5 review citations

Rho-associated kinases in tumorigenesis: re-considering ROCK inhibition for cancer therapy.
Rath et al. (2012)
4 more

5 mentions without citation

Organic radicals with inversion of SOMO and HOMO energies and potential applications in optoelectronics.
Kasemthaveechok et al. (2022)
4 more