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Crystal structure of Rho-Associated Protein Kinase (ROCK1) with a potent isoquinolone derivative

X-ray diffraction
3.3Å resolution
PDB entry 3ndm coloured by chain, front view.
PDB entry 3ndm coloured by chain, side view.
PDB entry 3ndm coloured by chain, top view.
Source organism: Homo sapiens
Assembly composition:
homo dimer (preferred)
Entry contents: 1 distinct polypeptide molecule

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Assemblies

Assembly 1 (preferred)
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Assembly Name: Rho-associated protein kinase 1
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Multimeric state: homo dimer
Accessible surface area: 35322.34 Å2
Buried surface area: 4085.89 Å2
Dissociation area: 2,042.95 Å2
Dissociation energy (ΔGdiss): 32.57 kcal/mol
Dissociation entropy (TΔSdiss): 14.44 kcal/mol
Symmetry number: 2
PDBe Complex ID: PDB-CPX-171700
Assembly 2
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Assembly Name: Rho-associated protein kinase 1
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Multimeric state: homo dimer
Accessible surface area: 35366.3 Å2
Buried surface area: 3960.36 Å2
Dissociation area: 1,980.18 Å2
Dissociation energy (ΔGdiss): 29.73 kcal/mol
Dissociation entropy (TΔSdiss): 14.41 kcal/mol
Symmetry number: 2
PDBe Complex ID: PDB-CPX-171700

Macromolecules

Rho-associated protein kinase 1
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
Pfam: Protein kinase domain
InterPro:
CATH:
Rho-associated protein kinase 1 in PDB entry 3ndm, assembly 1, front view.
Rho-associated protein kinase 1 in PDB entry 3ndm, assembly 1, side view.
Rho-associated protein kinase 1 in PDB entry 3ndm, assembly 1, top view.
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