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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 Z1741968196 (CHIKV_MacB-x1132)

X-ray diffraction
1.53Å resolution
PDB entry 7h87 coloured by chain, front view.
PDB entry 7h87 coloured by chain, side view.
PDB entry 7h87 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 (preferred)
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Assembly Name: Non-structural protein 3
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Multimeric state: monomeric
Accessible surface area: 8027.56 Å2
Buried surface area: 2146.4 Å2
Dissociation area: 73.76 Å2
Dissociation energy (ΔGdiss): -2.83 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: 7846.65 Å2
Buried surface area: 1387.09 Å2
Dissociation area: 123.96 Å2
Dissociation energy (ΔGdiss): -3.49 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: 8088.03 Å2
Buried surface area: 1282.58 Å2
Dissociation area: 75.87 Å2
Dissociation energy (ΔGdiss): -2.91 kcal/mol
Dissociation entropy (TΔSdiss): 0.09 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-185032
Assembly 4
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Assembly Name: Non-structural protein 3
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Multimeric state: monomeric
Accessible surface area: 7962.84 Å2
Buried surface area: 954.49 Å2
Dissociation area: 100.13 Å2
Dissociation energy (ΔGdiss): -2.78 kcal/mol
Dissociation entropy (TΔSdiss): 0.09 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 7h87, assembly 1, front view.
Non-structural protein 3 in PDB entry 7h87, assembly 1, side view.
Non-structural protein 3 in PDB entry 7h87, assembly 1, top view.
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