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› 7h9e

X-ray diffraction
1.49Å resolution

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z234895085 (CHIKV_MacB-x1431)

Released:
DOI: 10.2210/pdb7h9e/pdb
Model geometry
Fit model/data
PDB entry 7h9e coloured by chain, front view.
PDB entry 7h9e coloured by chain, side view.
PDB entry 7h9e 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: 
RNA(n) + ATP = RNA(n)-3'-adenine ribonucleotide + diphosphate.
RNA(n) + a ribonucleoside 5'-triphosphate = RNA(n+1) + diphosphate.
ADP-alpha-D-ribose 1''-phosphate + H2O = ADP-D-ribose + phosphate.
a ribonucleoside 5'-triphosphate + H2O = a ribonucleoside 5'-diphosphate+ phosphate + H(+).
a 5'-end triphospho-ribonucleoside in mRNA + H2O = a 5'-end diphospho-ribonucleoside in mRNA + phosphate + H(+).
ATP + H2O = ADP + phosphate + H(+).
Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

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 16 x DMS
Ligand TRS 2 x TRS
Ligand CL 8 x CL
Ligand 4FS 4 x 4FS
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: P31
Unit cell:
a: 87.666Å b: 87.666Å c: 85.793Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.187 0.185 0.216
Expression system: Escherichia coli

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