› 4jq3

X-ray diffraction
1.75Å resolution

AKR1C2 complex with zomepirac

Released:
DOI: 10.2210/pdb4jq3/pdb
PDB entry 4jq3 coloured by chain, front view.
PDB entry 4jq3 coloured by chain, side view.
PDB entry 4jq3 coloured by chain, top view.
Source organism: Homo sapiens
Entry authors: Yosaatmadja Y, Flanagan JU, Squire CJ

Function and Biology Details

Reactions catalysed: 
Indan-1-ol + NAD(P)(+) = indanone + NAD(P)H
Androsterone + NAD(P)(+) = 5-alpha-androstane-3,17-dione + NAD(P)H
A 3-alpha-hydroxysteroid + NAD(P)(+) = a 3-oxosteroid + NAD(P)H
Androstan-3-alpha,17-beta-diol + NAD(+) = 17-beta-hydroxyandrostan-3-one + NADH
17-beta-estradiol + NAD(P)(+) = estrone + NAD(P)H
Trans-1,2-dihydrobenzene-1,2-diol + NADP(+) = catechol + NADPH
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-156658 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Aldo-keto reductase family 1 member C2 Chains: A, B
Molecule details ›
Chains: A, B
Length: 331 amino acids
Theoretical weight: 37.86 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P52895 (Residues: 1-323; Coverage: 100%)
Gene names: AKR1C2, DDH2
Sequence domains: Aldo/keto reductase family
Structure domains: NADP-dependent oxidoreductase domain

Ligands and Environments


Cofactor: Ligand NAP 2 x NAP
4 bound ligands:
Ligand ZOM 2 x ZOM
Ligand EDO 5 x EDO
Ligand TLA 2 x TLA
Ligand PO4 1 x PO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Spacegroup: R32
Unit cell:
a: 143.65Å b: 143.65Å c: 203.882Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.166 0.162 0.224
Expression system: Escherichia coli BL21(DE3)

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