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Structure paper

TitleCombined Biophysical Chemistry Reveals a New Covalent Inhibitor with a Low-Reactivity Alkyl Halide.
Journal, issue, pagesJ Phys Chem Lett, Vol. 9, Page 5275-5280, Year 2018
Publish dateFeb 19, 2018 (structure data deposition date)
AuthorsLi, T. / Maltais, R. / Poirier, D. / Lin, S.X.
External linksJ Phys Chem Lett / PubMed:30148957
MethodsX-ray diffraction
Resolution2.1 - 2.2 Å
Structure data

PDB-6cgc:
Crystal structure of human 17beta-HSD type 1 in ternary complex with 2-MeO-CC-156 and NADP+
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-6cge:
Crystal structure of human 17beta-HSD type 1 in ternary complex with PBRM and NADP+
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-F0A:
3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxy-2-methoxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide

ChemComp-HOH:
WATER

ChemComp-F0D:
3-{[(14beta,16alpha,17alpha)-3-(2-bromoethyl)-17-hydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / Inhibitor / Complex / Hydroxysteroid Dehydrogenase

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