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Structure paper

TitleX-ray Crystallographic Fragment screening and Hit Optimization
Journal, issue, pagesTo Be Published
Publish dateOct 2, 2017 (structure data deposition date)
AuthorsBertoletti, N. / Braun, F. / Zara, L. / Metz, A. / Heine, A. / Marchais-Oberwinkler, S. / Klebe, G.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.619 - 2.47 Å
Structure data

PDB-6emm:
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with Salicylic acid
Method: X-RAY DIFFRACTION / Resolution: 2.47 Å

PDB-6gtb:
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with FB211
Method: X-RAY DIFFRACTION / Resolution: 1.619 Å

PDB-6gtu:
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with fragment J6
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

Chemicals

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

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-SAL:
2-HYDROXYBENZOIC ACID

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-HOH:
WATER

ChemComp-NA:
Unknown entry

ChemComp-BGC:
beta-D-glucopyranose

ChemComp-FBK:
3-[6-(3-hydroxyphenyl)pyridin-2-yl]benzoic acid

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-45N:
N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-CL:
Unknown entry

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / fragments / soaking / 17b-HSD14

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