› 4yve

X-ray diffraction
3.4Å resolution

ROCK 1 bound to methoxyphenyl thiazole inhibitor

Released:
DOI: 10.2210/pdb4yve/pdb
PDB entry 4yve coloured by chain, front view.
PDB entry 4yve coloured by chain, side view.
PDB entry 4yve coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design, Synthesis, and Structure-Activity Relationships of Pyridine-Based Rho Kinase (ROCK) Inhibitors.
Green J, Cao J, Bandarage UK, Gao H, Court J, Marhefka C, Jacobs M, Taslimi P, Newsome D, Nakayama T, Shah S, Rodems S
J Med Chem 58 5028-37 (2015)
PMID: 26039570

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
Molecule details ›
Chains: A, B
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 4KK 2 x 4KK
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: P3121
Unit cell:
a: 181.98Å b: 181.98Å c: 90.56Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.219 0.218 0.244
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

Rho-associated kinase signalling and the cancer microenvironment: novel biological implications and therapeutic opportunities.
Chin et al. (2015)
1 more