Brand  (β version)

color scheme of protein:

hetatm:

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information
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interaction residue:

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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
DMF Dimethylformamide
NAP Nadp nicotinamide-adenine-dinucleotide phosphate
Code : 6A7B
Header : OXIDOREDUCTASE
Title : AKR1C3 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 C3 A,B 17-beta-hydroxysteroid dehydrogenase type 5,17-beta-HSD 5,3-alpha-HSD type II,brain,3-alpha-hydroxysteroid dehydrogenase type 2,3-alpha-HSD type 2,Chlordecone reductase homolog HAKRb,Dihydrodiol dehydrogenase 3,DD3,Dihydrodiol dehydrogenase type I,HA1753,Indanol dehydrogenase,Prostaglandin F synthase,PGFS,Testosterone 17-beta-dehydrogenase 5,Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase
ec: 1.-.-.-,1.1.1.357,1.1.1.112,1.1.1.188,1.1.1.239,1.1.1.64,1.3.1.20
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:562)
gene: AKR1C3, DDH1, HSD17B5, KIAA0119, PGFS
Authors : Zheng, X., Zhao, Y., Zhang, H., Chen, Y.
Keywords : Aldo-keto reductase family 1 member C3, type 5 17-beta-hydroxysteroid dehydrogenase, prostaglandin F synthase, 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, B
UniProt : P42330 (AK1C3_HUMAN)
Reaction : Trans-1,2-dihydrobenzene-1,2-diol + NADP(+) = catechol + NADPH.
A 3-alpha-hydroxysteroid + NAD(P)(+) = a 3- oxosteroid + NAD(P)H.
(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.
Testosterone + NAD(+) = androstenedione + NADH.
Testosterone + NADP(+) = androst-4-ene-3,17- dione + NADPH.
Indan-1-ol + NAD(P)(+) = indanone + NAD(P)H.