› 8cg9

X-ray diffraction
1.68Å resolution

Crystal structure of human DNA cross-link repair 1A in complex with a cyclic N-hydroxyurea inhibitor

Released:
DOI: 10.2210/pdb8cg9/pdb
PDB entry 8cg9 coloured by chain, front view.
PDB entry 8cg9 coloured by chain, side view.
PDB entry 8cg9 coloured by chain, top view.
Source organism: Homo sapiens
Entry authors: Newman JA, Yosaatmadja Y, Baddock HT, Bielinski M, von Delft F, Bountra C, McHugh PJ, Schofield CJ, Gileadi O

Function and Biology Details

Reaction catalysed: 
A beta-lactam + H(2)O = a substituted beta-amino acid
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-180185 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
DNA cross-link repair 1A protein Chain: A
Molecule details ›
Chain: A
Length: 345 amino acids
Theoretical weight: 39.14 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q6PJP8 (Residues: 696-1040; Coverage: 33%)
Gene names: DCLRE1A, KIAA0086, SNM1, SNM1A
Sequence domains: DNA repair metallo-beta-lactamase

Ligands and Environments

5 bound ligands:
Ligand NI 1 x NI
Ligand XOB 1 x XOB
Ligand R3Z 1 x R3Z
Ligand ZN 1 x ZN
Ligand SO4 1 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04
Spacegroup: P212121
Unit cell:
a: 51.522Å b: 57.148Å c: 113.903Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.223 0.223 0.231
Expression system: Spodoptera frugiperda

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