› 1u6c

Solution NMR

The NMR-derived solution structure of the (2S,3S)-N6-(2,3,4-trihydroxybutyl)-2'-deoxyadenosyl DNA adduct of butadiene diol epoxide

Released:
DOI: 10.2210/pdb1u6c/pdb
PDB entry 1u6c coloured by chain, front view.
PDB entry 1u6c coloured by chain, side view.
PDB entry 1u6c coloured by chain, top view.
Source organism: Synthetic construct
Primary publication:
Structure of a site specific major groove (2S,3S)-N6-(2,3,4-trihydroxybutyl)-2'-deoxyadenosyl DNA adduct of butadiene diol epoxide.
Scholdberg TA, Nechev LV, Merritt WK, Harris TM, Harris CM, Lloyd RS, Stone MP
Chem Res Toxicol 17 717-30 (2004)
PMID: 15206893

Function and Biology Details

Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-114685 (preferred)
Entry contents:
2 distinct DNA molecules
Macromolecules (2 distinct):
(2S,3S)-N6-(2,3,4-trihydroxybutyl)-2'-deoxyadenosyl DNA adduct of butadiene diol epoxide Chain: A
Molecule details ›
Chain: A
Length: 11 nucleotides
Theoretical weight: 3.52 KDa
Source organism: Synthetic construct
Expression system: Not provided
(2S,3S)-N6-(2,3,4-trihydroxybutyl)-2'-deoxyadenosyl DNA adduct of butadiene diol epoxide Chain: B
Molecule details ›
Chain: B
Length: 11 nucleotides
Theoretical weight: 3.29 KDa
Source organism: Synthetic construct
Expression system: Not provided

Ligands and Environments

No bound ligands
1 modified residue:
Ligand 2BU 1 x 2BU

Experiments and Validation Details

Entry percentile scores
Refinement method: distance geometry, simulated annealing, molecular dynamics, matrix relaxation, torsion angle dynamics
Expression system: Not provided

Quick links

Citations

2 review citations

Biological properties of single chemical-DNA adducts: a twenty year perspective.
Delaney et al. (2008)
1 more