› 3onc

X-ray diffraction
1.06Å resolution

Bond breakage and relocation of a covalently bound bromine of IDD594 in a complex with hAR T113A mutant after moderate radiation dose

Released:
DOI: 10.2210/pdb3onc/pdb
PDB entry 3onc coloured by chain, front view.
PDB entry 3onc coloured by chain, side view.
PDB entry 3onc coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Radiation damage reveals promising interaction position.
Koch C, Heine A, Klebe G
J Synchrotron Radiat 18 782-9 (2011)
PMID: 21862860

Function and Biology Details

Reactions catalysed: 
Alditol + NAD(P)(+) = aldose + NAD(P)H
All-trans-retinol + NADP(+) = all-trans-retinal + NADPH
Glycerol + NADP(+) = D-glyceraldehyde + NADPH
Allyl alcohol + NADP(+) = acrolein + NADPH
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-147224 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Aldo-keto reductase family 1 member B1 Chain: A
Molecule details ›
Chain: A
Length: 315 amino acids
Theoretical weight: 35.74 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P15121 (Residues: 2-316; Coverage: 100%)
Gene names: AKR1B1, ALDR1, ALR2
Sequence domains: Aldo/keto reductase family
Structure domains: NADP-dependent oxidoreductase domain

Ligands and Environments


Cofactor: Ligand NAP 1 x NAP
3 bound ligands:
Ligand LDT 1 x LDT
Ligand BR 1 x BR
Ligand CIT 1 x CIT
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.2
Spacegroup: P21
Unit cell:
a: 49.25Å b: 66.75Å c: 47.26Å
α: 90° β: 92.41° γ: 90°
R-values:
R R work R free
0.096 0.096 0.118
Expression system: Escherichia coli

Quick links

Citations

3 citation in other articles

Comparison of helical scan and standard rotation methods in single-crystal X-ray data collection strategies.
Polsinelli et al. (2017)
2 more

1 mention without citation

Radiation damage reveals promising interaction position.
Koch et al. (2011)