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Title3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids; a New Class of Highly Potent and Selective Inhibitors of the Type 5 17-beta-hydroxysteroid Dehydrogenase AKR1C3
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 7746-7758, Year 2012
Publish dateMay 21, 2012 (structure data deposition date)
AuthorsJamieson, S.M. / Brooke, D.G. / Heinrich, D. / Atwell, G.J. / Silva, S. / Hamilton, E.J. / Turnbull, A.P. / Rigoreau, L.J. / Trivier, E. / Soudy, C. ...Jamieson, S.M. / Brooke, D.G. / Heinrich, D. / Atwell, G.J. / Silva, S. / Hamilton, E.J. / Turnbull, A.P. / Rigoreau, L.J. / Trivier, E. / Soudy, C. / Samlal, S.S. / Owen, P.J. / Schroeder, E. / Raynham, T. / Flanagan, J.U. / Denny, W.A.
External linksJ. Med. Chem. / PubMed:22877157
MethodsX-ray diffraction
Resolution2 - 2.2 Å
Structure data

PDB-4fa3:
Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with (R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid (86)
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-4fal:
Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with 3-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)-N-methylbenzamide (80)
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-4fam:
Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with 3-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoic acid (17)
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-0SL:
(3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

ChemComp-0T0:
3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide

ChemComp-0SZ:
3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE inhibitor / TIM-barrel / aldo-keto reductase / OXIDOREDUCTASE-OXIDOREDUCTASE inhibitor complex

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