› 3fcl

X-ray diffraction
1.7Å resolution

Complex of UNG2 and a fragment-based designed inhibitor

Released:
DOI: 10.2210/pdb3fcl/pdb
PDB entry 3fcl coloured by chain, front view.
PDB entry 3fcl coloured by chain, side view.
PDB entry 3fcl coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Impact of linker strain and flexibility in the design of a fragment-based inhibitor.
Chung S, Parker JB, Bianchet M, Amzel LM, Stivers JT
Nat Chem Biol 5 407-13 (2009)
PMID: 19396178

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:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-146445 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Uracil-DNA glycosylase Chains: A, B
Molecule details ›
Chains: A, B
Length: 223 amino acids
Theoretical weight: 25.54 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P13051 (Residues: 94-313; Coverage: 70%)
Gene names: DGU, UNG, UNG1, UNG15
Sequence domains: Uracil DNA glycosylase superfamily
Structure domains: Uracil-DNA glycosylase-like domain

Ligands and Environments

2 bound ligands:
Ligand 3FL 2 x 3FL
Ligand SCN 8 x SCN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH3R
Spacegroup: P21
Unit cell:
a: 70.108Å b: 43.387Å c: 70.684Å
α: 90° β: 90.43° γ: 90°
R-values:
R R work R free
0.191 0.189 0.237
Expression system: Escherichia coli

Quick links

Citations

15 review citations

Structural biology in fragment-based drug design.
Murray et al. (2010)
14 more

2 mentions without citation

Inhibitors of DNA Glycosylases as Prospective Drugs.
Mechetin et al. (2020)
1 more