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P450cin Active Site Water: Implications for Substrate Binding and Solvent Accessibility

X-ray diffraction
1.379Å resolution
PDB entry 4l77 coloured by chain, front view.
PDB entry 4l77 coloured by chain, side view.
PDB entry 4l77 coloured by chain, top view.
Source organism: Citrobacter braakii
Assembly composition:
monomeric (preferred)
Entry contents: 1 distinct polypeptide molecule

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Assemblies

Assembly 1 (preferred)
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Assembly Name: 1,8-cineole 2-endo-monooxygenase
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Multimeric state: monomeric
Accessible surface area: 16667.59 Å2
Buried surface area: 2362.77 Å2
Dissociation area: 237.04 Å2
Dissociation energy (ΔGdiss): -9.34 kcal/mol
Dissociation entropy (TΔSdiss): 4.06 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-186615
Assembly 2
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Assembly Name: 1,8-cineole 2-endo-monooxygenase
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Multimeric state: monomeric
Accessible surface area: 16844.64 Å2
Buried surface area: 2228.29 Å2
Dissociation area: 238.49 Å2
Dissociation energy (ΔGdiss): -9.29 kcal/mol
Dissociation entropy (TΔSdiss): 3.96 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-186615

Macromolecules

1,8-cineole 2-endo-monooxygenase
Chains: A, B
Length: 398 amino acids
Theoretical weight: 44.74 KDa
Source organism: Citrobacter braakii
Expression system: Escherichia coli DH5[alpha]
UniProt:
  • Canonical: Q8VQF6 (Residues: 8-404; Coverage: 98%)
Gene name: cinA
Pfam: Cytochrome P450
InterPro:
CATH: Cytochrome P450
1,8-cineole 2-endo-monooxygenase in PDB entry 4l77, assembly 1, front view.
1,8-cineole 2-endo-monooxygenase in PDB entry 4l77, assembly 1, side view.
1,8-cineole 2-endo-monooxygenase in PDB entry 4l77, assembly 1, top view.
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