Brand  (β version)

color scheme of protein:

hetatm:

x
information
centroid:
interaction residue:

chain:

Ligands
Code Name Link
9S0 (4r)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-C]pyrazole-5-carbonitrile
NAP Nadp nicotinamide-adenine-dinucleotide phosphate
Code : 6A7A
Header : OXIDOREDUCTASE
Title : AKR1C1 complexed with new inhibitor with novel scaffold
Release Data : 2019-07-03
Compound :
mol_id molecule chains synonym
1 Aldo-keto reductase family 1 member C1 A 20-alpha-hydroxysteroid dehydrogenase,20-alpha-HSD,Chlordecone reductase homolog HAKRC,Dihydrodiol dehydrogenase 1/2,DD1/DD2,High-affinity hepatic bile acid-binding protein,HBAB,Indanol dehydrogenase,Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase
ec: 1.1.1.-,1.1.1.149,1.1.1.112,1.3.1.20
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:562)
gene: AKR1C1, DDH, DDH1
Authors : Zheng, X., Zhao, Y., Zhang, H., Chen, Y.
Keywords : Aldo-keto reductase family 1 member C1, 20-alpha-hydroxysteroid Dehydrogenase, alpha-HSD, OXIDOREDUCTASE
Exp. method : X-RAY DIFFRACTION ( 2.370 Å )
Citation :

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.  et al.
(2018)  Bioorg.Med.Chem.  26 : 5934 - 5943

PubMed: 30429100
DOI: 10.1016/j.bmc.2018.10.044

Chain : A
UniProt : Q04828 (AK1C1_HUMAN)
Reaction : 17-alpha,20-alpha-dihydroxypregn-4-en-3-one + NAD(P)(+) = 17-alpha-hydroxyprogesterone + NAD(P)H.
Trans-1,2-dihydrobenzene-1,2-diol + NADP(+) = catechol + NADPH.
Indan-1-ol + NAD(P)(+) = indanone + NAD(P)H.