Brand  (β version)

PDB ID: 6A7B

Hetero Atom Contents

  The number of atoms exceeds 100,000.
  So, it can not be displayed here.

Select unit:

Select hetatm:   

close
information
centroid:
interaction residue:

Select chain:   Sequence  

Data format:   

Color scheme of protein:

Ligands
Code Name Style Show Link
NAP Nadp nicotinamide-adenine-dinucleotide phosphate PoSSuM
9S0 (4r)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-C]pyrazole-5-carbonitrile PoSSuM
DMF Dimethylformamide PoSSuM
Non-standard Residues
Code Name Show
Glycosylation
Code Name Emphasize
Modification
Code Name Show

Structure summary

Code : 6A7B   PDBj   RCSB PDB   PDBe
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

Reaction

Chain : A, B
UniProt : P42330 (AK1C3_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
a 3alpha-hydroxysteroid + NADP(+) = a 3-oxosteroid + H(+) + NADPH 1.1.1.357 PubMed:11165022, PubMed:7650035, PubMed:9415401, PubMed:9927279
-
a 3alpha-hydroxysteroid + NAD(+) = a 3-oxosteroid + H(+) + NADH 1.1.1.357 PubMed:11165022, PubMed:7650035, PubMed:9415401, PubMed:9927279
-
NADP(+) + prostaglandin F2alpha = H(+) + NADPH + prostaglandin D2 1.1.1.188 PubMed:10622721, PubMed:11165022, PubMed:7650035, PubMed:9415401, PubMed:9927279
-
NADP(+) + prostaglandin F2alpha = H(+) + NADPH + prostaglandin H2 - PubMed:15047184, PubMed:19010934
right-to-left
H(+) + NADPH + prostaglandin D2 = 11beta-prostaglandin F2 + NADP(+) - PubMed:10622721, PubMed:15047184, PubMed:20036328
right-to-left PubMed:10622721
H(+) + NADPH + prostaglandin D2-ethanolamide = 11beta- prostaglandin F2-ethanolamide + NADP(+) - PubMed:15047184
left-to-right
NAD(+) + testosterone = androst-4-ene-3,17-dione + H(+) + NADH 1.1.1.239 PubMed:10998348, PubMed:11165022, PubMed:9415401, PubMed:9927279
right-to-left PubMed:10998348
NADP(+) + testosterone = androst-4-ene-3,17-dione + H(+) + NADPH 1.1.1.64 PubMed:10998348, PubMed:11165022, PubMed:20036328, PubMed:9415401, PubMed:9927279
right-to-left PubMed:10998348, PubMed:20036328
17beta-estradiol + NADP(+) = estrone + H(+) + NADPH 1.1.1.62 PubMed:10998348, PubMed:11165022, PubMed:20036328
right-to-left PubMed:10998348, PubMed:20036328
17beta-estradiol + NAD(+) = estrone + H(+) + NADH 1.1.1.62 PubMed:10998348
right-to-left
(20S)-hydroxypregn-4-en-3-one + NADP(+) = H(+) + NADPH + progesterone - PubMed:10998348, PubMed:20036328
right-to-left PubMed:10998348, PubMed:20036328
(20S)-hydroxypregn-4-en-3-one + NAD(+) = H(+) + NADH + progesterone - PubMed:10998348
right-to-left PubMed:10998348, PubMed:20036328
5alpha-androstane-3alpha,17beta-diol + NADP(+) = 17beta- hydroxy-5alpha-androstan-3-one + H(+) + NADPH - PubMed:10557352, PubMed:10998348, PubMed:11165022, PubMed:14672942, PubMed:7650035, PubMed:9415401
right-to-left PubMed:10998348, PubMed:14672942
5alpha-androstane-3alpha,17beta-diol + NAD(+) = 17beta- hydroxy-5alpha-androstan-3-one + H(+) + NADH 1.1.1.53 PubMed:10998348
right-to-left
androsterone + H(+) + NADPH = 5alpha-androstane-3alpha,17beta- diol + NADP(+) - PubMed:10557352, PubMed:10998348, PubMed:9415401
right-to-left PubMed:10998348
5alpha-androstane-3alpha,17beta-diol + NAD(+) = androsterone + H(+) + NADH - PubMed:10998348, PubMed:14672942, PubMed:9415401
left-to-right PubMed:10998348, PubMed:14672942
5alpha-androstane-3beta,17beta-diol + NADP(+) = 17beta- hydroxy-5alpha-androstan-3-one + H(+) + NADPH 1.1.1.210 PubMed:14672942
right-to-left
9-cis-retinol + NADP(+) = 9-cis-retinal + H(+) + NADPH - PubMed:21851338
right-to-left