› 8i69

X-ray diffraction
2Å resolution

Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with 5-Fluoroorotic acid and Citric acid, Form I

Released:
DOI: 10.2210/pdb8i69/pdb
PDB entry 8i69 coloured by chain, front view.
PDB entry 8i69 coloured by chain, side view.
PDB entry 8i69 coloured by chain, top view.
Source organism: Mycobacterium tuberculosis H37Rv
Primary publication:
Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment.
Kesharwani S, Raj P, Paul A, Roy K, Bhanot A, Mehta A, Gopal A, Varshney U, Gopal B, Sundriyal S
Eur J Med Chem 258 115604 (2023)
PMID: 37399710

Function and Biology Details

Reaction catalysed: 
Hydrolyzes single-stranded DNA or mismatched double-stranded DNA and polynucleotides, releasing free uracil
Biochemical function:
Biological process:
Cellular component:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-551834 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Uracil-DNA glycosylase Chain: A
Molecule details ›
Chain: A
Length: 238 amino acids
Theoretical weight: 25.81 KDa
Source organism: Mycobacterium tuberculosis H37Rv
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P9WFQ9 (Residues: 1-227; Coverage: 100%)
Gene names: MTCY349.11, Rv2976c, ung
Sequence domains: Uracil DNA glycosylase superfamily

Ligands and Environments

3 bound ligands:
Ligand FOT 1 x FOT
Ligand CIT 1 x CIT
Ligand EDO 2 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BRUKER AXS MICROSTAR
Spacegroup: P21
Unit cell:
a: 39.11Å b: 64.14Å c: 45.28Å
α: 90° β: 112.48° γ: 90°
R-values:
R R work R free
0.177 0.174 0.225
Expression system: Escherichia coli BL21(DE3)

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