4FA3

Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with (R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid (86)

Summary for 4FA3

Related4FAM 4FAL
DescriptorAldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid, ... (6 entities in total)
Functional Keywordstim-barrel, aldo-keto reductase, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
Biological sourceHomo sapiens (human)
Cellular locationCytoplasm P42330
Total number of polymer chains1
Total molecular weight39161.26
Authors
Primary citation
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.
3-(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
J.Med.Chem., 55:7746-7758, 2012
PubMed: 22877157 (PDB entries with the same primary citation)
DOI: 10.1021/jm3007867
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.2 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.269303.1%1.6%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 4fa3
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Molmil generated image of 4fa3
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Molmil generated image of 4fa3
rotated about y axis by 90°