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Structure paper

TitleFirst Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 10719-10737, Year 2016
Publish dateNov 9, 2015 (structure data deposition date)
AuthorsBraun, F. / Bertoletti, N. / Moller, G. / Adamski, J. / Steinmetzer, T. / Salah, M. / Abdelsamie, A.S. / van Koppen, C.J. / Heine, A. / Klebe, G. / Marchais-Oberwinkler, S.
External linksJ. Med. Chem. / PubMed:27933965
MethodsX-ray diffraction
Resolution1.52 - 1.983 Å
Structure data

PDB-5en4:
Complex of 17-beta-hydroxysteroid dehydrogenase type 14 with inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

PDB-5l7t:
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 1.983 Å

PDB-5l7w:
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

PDB-5l7y:
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 1.912 Å

Chemicals

ChemComp-NAD:
NICOTINAMIDE-ADENINE-DINUCLEOTIDE / NAD*YM

ChemComp-5Q6:
[2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-6QJ:
(4-fluoranyl-3-oxidanyl-phenyl)-[6-(3-methyl-4-oxidanyl-phenyl)pyridin-2-yl]methanone

ChemComp-6QU:
[4-fluoranyl-2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone

ChemComp-BGC:
beta-D-glucopyranose

ChemComp-6QO:
(4-fluoranyl-3-oxidanyl-phenyl)-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / inhibitor complex / steroid dehydrogenase / hydroxysteroid dehydrogenase

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