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Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1416571195 (CHIKV_MacB-x0441)

X-ray diffraction
1.32Å resolution
PDB entry 7h71 coloured by chain, front view.
PDB entry 7h71 coloured by chain, side view.
PDB entry 7h71 coloured by chain, top view.
Source organism: Chikungunya virus
Assembly composition:
monomeric (preferred)
Entry contents: 1 distinct polypeptide molecule

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Assemblies

Assembly 1
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Assembly Name: Non-structural protein 3
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Multimeric state: monomeric
Accessible surface area: 8160.81 Å2
Buried surface area: 2110.44 Å2
Dissociation area: 75.43 Å2
Dissociation energy (ΔGdiss): -2.99 kcal/mol
Dissociation entropy (TΔSdiss): 0.08 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-185032
Assembly 2
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Assembly Name: Non-structural protein 3
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Multimeric state: monomeric
Accessible surface area: 8037.01 Å2
Buried surface area: 1142.0 Å2
Dissociation area: 145.52 Å2
Dissociation energy (ΔGdiss): -0.65 kcal/mol
Dissociation entropy (TΔSdiss): 0.09 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-185032
Assembly 3
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Assembly Name: Non-structural protein 3
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Multimeric state: monomeric
Accessible surface area: 8116.2 Å2
Buried surface area: 1154.62 Å2
Dissociation area: 74.86 Å2
Dissociation energy (ΔGdiss): -2.75 kcal/mol
Dissociation entropy (TΔSdiss): 0.08 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-185032
Assembly 4 (preferred)
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Assembly Name: Non-structural protein 3
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Multimeric state: monomeric
Accessible surface area: 7953.8 Å2
Buried surface area: 1311.49 Å2
Dissociation area: 101.13 Å2
Dissociation energy (ΔGdiss): -3.02 kcal/mol
Dissociation entropy (TΔSdiss): 0.08 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-185032

Macromolecules

Non-structural protein 3
Chains: A, B, C, D
Length: 163 amino acids
Theoretical weight: 17.82 KDa
Source organism: Chikungunya virus
Expression system: Escherichia coli
UniProt:
  • Canonical: Q8JUX6 (Residues: 1334-1493; Coverage: 7%)
Pfam: Macro domain
Non-structural protein 3 in PDB entry 7h71, assembly 4, front view.
Non-structural protein 3 in PDB entry 7h71, assembly 4, side view.
Non-structural protein 3 in PDB entry 7h71, assembly 4, top view.
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