› 9ep8

X-ray diffraction
2.63Å resolution

Crystal structure of ROCK2 in complex with a 8-(azaindolyl)-benzoazepinone inhibitor

Released:
DOI: 10.2210/pdb9ep8/pdb
PDB entry 9ep8 coloured by chain, front view.
PDB entry 9ep8 coloured by chain, side view.
PDB entry 9ep8 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design and synthesis of novel 8-(azaindolyl)-benzoazepinones as potent and selective ROCK inhibitors
Pala D, Clark D, Edwards C, Pasqua E, Tigli L, Pioselli B, Malysa P, Facchinetti F, Rancati F, Accetta A
Rsc Med Chem (2024)

Function and Biology Details

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

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-130836 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Rho-associated protein kinase 2 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 402 amino acids
Theoretical weight: 45.9 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O75116 (Residues: 19-417; Coverage: 29%)
Gene names: KIAA0619, ROCK2
Sequence domains: Protein kinase domain

Ligands and Environments

2 bound ligands:
Ligand A1H6L 4 x A1H6L
Ligand EDO 1 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: C2
Unit cell:
a: 151.409Å b: 134.292Å c: 93.548Å
α: 90° β: 109.71° γ: 90°
R-values:
R R work R free
0.203 0.202 0.242
Expression system: Spodoptera frugiperda

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