› 7h74

X-ray diffraction
1.41Å resolution

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z184825330 (CHIKV_MacB-x0522)

Released:
DOI: 10.2210/pdb7h74/pdb
PDB entry 7h74 coloured by chain, front view.
PDB entry 7h74 coloured by chain, side view.
PDB entry 7h74 coloured by chain, top view.
Source organism: Chikungunya virus
Entry authors: Aschenbrenner JC, Fairhead M, Godoy AS, Balcomb BH, Capkin E, Chandran AV, Dolci I, Golding M, Koekemoer L, Lithgo RM, Marples PG, Ni X, Oliva G, Thompson W, Tomlinson CWE, Wild C, Winokan M, Xavier M-AE, Fearon D, von Delft F

Function and Biology Details

Reactions catalysed: 
ATP + RNA(n) = diphosphate + RNA(n+1)
Nucleoside triphosphate + RNA(n) = diphosphate + RNA(n+1)
ADP-D-ribose 1''-phosphate + H(2)O = ADP-D-ribose + phosphate
NTP + H(2)O = NDP + phosphate
A 5'-triphospho-[mRNA] + H(2)O = a 5'-diphospho-[mRNA] + phosphate
ATP + H(2)O = ADP + phosphate
Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-185032 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Non-structural protein 3 Chains: A, B, C, D
Molecule details ›
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%)
Sequence domains: Macro domain

Ligands and Environments

4 bound ligands:
Ligand DMS 17 x DMS
Ligand TRS 2 x TRS
Ligand CL 10 x CL
Ligand A1AP5 3 x A1AP5
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: P31
Unit cell:
a: 87.456Å b: 87.456Å c: 85.819Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.186 0.184 0.213
Expression system: Escherichia coli

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