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Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1

X-ray diffraction
2Å resolution
PDB entry 4zgj coloured by chain, front view.
PDB entry 4zgj coloured by chain, side view.
PDB entry 4zgj coloured by chain, top view.
Source organism: Comamonas testosteroni
Assembly composition:
hetero dimer (preferred)
Entry contents: 2 distinct polypeptide molecules

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Assemblies

Assembly 1 (preferred)
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Assembly Name: Nitrile hydratase alpha /Thiocyanate hydrolase gamma domain-containing protein and Nitrile hydratase subunit beta
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Multimeric state: hetero dimer
Accessible surface area: 18335.43 Å2
Buried surface area: 6438.5 Å2
Dissociation area: 3,160.74 Å2
Dissociation energy (ΔGdiss): 40.93 kcal/mol
Dissociation entropy (TΔSdiss): 13.21 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-125401
Assembly 2
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Assembly Name: Nitrile hydratase alpha /Thiocyanate hydrolase gamma domain-containing protein and Nitrile hydratase subunit beta
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Multimeric state: hetero dimer
Accessible surface area: 18305.66 Å2
Buried surface area: 6300.28 Å2
Dissociation area: 3,092.85 Å2
Dissociation energy (ΔGdiss): 40.92 kcal/mol
Dissociation entropy (TΔSdiss): 13.19 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-125401
Assembly 3
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Assembly Name: Nitrile hydratase alpha /Thiocyanate hydrolase gamma domain-containing protein and Nitrile hydratase subunit beta
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Multimeric state: hetero dimer
Accessible surface area: 18388.34 Å2
Buried surface area: 6275.28 Å2
Dissociation area: 3,078.89 Å2
Dissociation energy (ΔGdiss): 43.08 kcal/mol
Dissociation entropy (TΔSdiss): 13.18 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-125401
Assembly 4
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Assembly Name: Nitrile hydratase alpha /Thiocyanate hydrolase gamma domain-containing protein and Nitrile hydratase subunit beta
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Multimeric state: hetero dimer
Accessible surface area: 18332.92 Å2
Buried surface area: 6293.97 Å2
Dissociation area: 3,088.61 Å2
Dissociation energy (ΔGdiss): 43.21 kcal/mol
Dissociation entropy (TΔSdiss): 13.19 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-125401
Assembly 5
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Assembly Name: Nitrile hydratase alpha /Thiocyanate hydrolase gamma domain-containing protein and Nitrile hydratase subunit beta
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Multimeric state: hetero dimer
Accessible surface area: 18338.89 Å2
Buried surface area: 6311.09 Å2
Dissociation area: 3,096.93 Å2
Dissociation energy (ΔGdiss): 42.1 kcal/mol
Dissociation entropy (TΔSdiss): 13.19 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-125401
Assembly 6
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Assembly Name: Nitrile hydratase alpha /Thiocyanate hydrolase gamma domain-containing protein and Nitrile hydratase subunit beta
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Multimeric state: hetero dimer
Accessible surface area: 18309.07 Å2
Buried surface area: 6293.28 Å2
Dissociation area: 3,087.93 Å2
Dissociation energy (ΔGdiss): 42.59 kcal/mol
Dissociation entropy (TΔSdiss): 13.19 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-125401
Assembly 7
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Assembly Name: Nitrile hydratase alpha /Thiocyanate hydrolase gamma domain-containing protein and Nitrile hydratase subunit beta
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Multimeric state: hetero dimer
Accessible surface area: 18283.03 Å2
Buried surface area: 6435.86 Å2
Dissociation area: 3,159.5 Å2
Dissociation energy (ΔGdiss): 43.94 kcal/mol
Dissociation entropy (TΔSdiss): 13.21 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-125401
Assembly 8
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Assembly Name: Nitrile hydratase alpha /Thiocyanate hydrolase gamma domain-containing protein and Nitrile hydratase subunit beta
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Multimeric state: hetero dimer
Accessible surface area: 18377.07 Å2
Buried surface area: 6339.94 Å2
Dissociation area: 3,112.3 Å2
Dissociation energy (ΔGdiss): 41.71 kcal/mol
Dissociation entropy (TΔSdiss): 13.2 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-125401

Macromolecules

Nitrile hydratase alpha/Thiocyanate hydrolase gamma domain-containing protein
Chains: A, C, E, G, I, K, M, O
Length: 206 amino acids
Theoretical weight: 22.79 KDa
Source organism: Comamonas testosteroni
Expression system: Escherichia coli
UniProt:
  • Canonical: J9PBS0 (Residues: 4-209; Coverage: 99%)
Pfam: Nitrile hydratase, alpha chain
InterPro:
CATH: Nitrile hydratase alpha /Thiocyanate hydrolase gamma
Nitrile hydratase alpha /Thiocyanate hydrolase gamma domain-containing protein in PDB entry 4zgj, assembly 1, front view.
Nitrile hydratase alpha /Thiocyanate hydrolase gamma domain-containing protein in PDB entry 4zgj, assembly 1, side view.
Nitrile hydratase alpha /Thiocyanate hydrolase gamma domain-containing protein in PDB entry 4zgj, assembly 1, top view.
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Nitrile hydratase subunit beta
Chains: B, D, F, H, J, L, N, P
Length: 206 amino acids
Theoretical weight: 22.58 KDa
Source organism: Comamonas testosteroni
Expression system: Escherichia coli
UniProt:
  • Canonical: J9PBS1 (Residues: 1-206; Coverage: 100%)
Pfam:
InterPro:
CATH:
Nitrile hydratase subunit beta in PDB entry 4zgj, assembly 1, front view.
Nitrile hydratase subunit beta in PDB entry 4zgj, assembly 1, side view.
Nitrile hydratase subunit beta in PDB entry 4zgj, assembly 1, top view.
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