› 6a7b

X-ray diffraction
2.37Å resolution

AKR1C3 complexed with new inhibitor with novel scaffold

Released:
DOI: 10.2210/pdb6a7b/pdb
PDB entry 6a7b coloured by chain, front view.
PDB entry 6a7b coloured by chain, side view.
PDB entry 6a7b coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors.
Zheng X, Jiang Z, Li X, Zhang C, Li Z, Wu Y, Wang X, Zhang C, Luo HB, Xu J, Wu D
Bioorg Med Chem 26 5934-5943 (2018)
PMID: 30429100

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
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-544994 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Aldo-keto reductase family 1 member C3 Chains: A, B
Molecule details ›
Chains: A, B
Length: 323 amino acids
Theoretical weight: 36.91 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
2 bound ligands:
Ligand 9S0 2 x 9S0
Ligand DMF 4 x DMF
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: OXFORD DIFFRACTION NOVA
Spacegroup: P21
Unit cell:
a: 48.619Å b: 88.3Å c: 75.626Å
α: 90° β: 102.7° γ: 90°
R-values:
R R work R free
0.169 0.164 0.231
Expression system: Escherichia coli

Quick links

Citations

4 citation in other articles

Liquiritin, as a Natural Inhibitor of AKR1C1, Could Interfere With the Progesterone Metabolism.
Zeng et al. (2019)
3 more