7c7g

X-ray diffraction
1.86Å resolution

Crystal structures of AKR1C3 ternary complex with NADP+ and the chromene derivative 2j

Released:

Function and Biology Details

Reactions catalysed:
(5Z,13E)-(15S)-9-alpha,11-alpha,15-trihydroxyprosta-5,13-dienoate + NADP(+) = (5Z,13E)-(15S)-9-alpha,15-dihydroxy-11-oxoprosta-5,13-dienoate + NADPH
5-alpha-androstan-3-beta,17-beta-diol + NADP(+) = 17-beta-hydroxy-5-alpha-androstan-3-one + NADPH
Testosterone + NAD(+) = androstenedione + NADH
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
Testosterone + NADP(+) = androst-4-ene-3,17-dione + NADPH

Structure analysis Details

Assembly composition:
monomeric (preferred)
PDBe Complex ID:
PDB-CPX-154612 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Aldo-keto reductase family 1 member C3 Chains: A, B
Molecule details ›
Chains: A, B
Length: 325 amino acids
Theoretical weight: 37.05 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P42330 (Residues: 1-323; Coverage: 100%)
Gene names: AKR1C3, DDH1, HSD17B5, KIAA0119, PGFS
Sequence domains: Aldo/keto reductase family

Ligands and Environments


Cofactor: Ligand NAP 2 x NAP
1 bound ligand:
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SPRING-8 BEAMLINE BL41XU
Spacegroup: P1
Unit cell:
a: 40.121Å b: 52.314Å c: 76.683Å
α: 77.254° β: 86.161° γ: 77.639°
R-values:
R R work R free
0.221 0.219 0.265
Expression system: Escherichia coli