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Structure paper

TitleIdentification of Indole Inhibitors of Human Hematopoietic Prostaglandin D2 Synthase (Hh-Pgds).
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 25, Page 2496-, Year 2015
Publish dateFeb 17, 2015 (structure data deposition date)
AuthorsEdfeldt, F. / Even, J. / Lepisto, M. / Ward, A. / Petersen, J. / Wissler, L. / Rohman, M. / Sivars, U. / Svensson, K. / Perry, M. ...Edfeldt, F. / Even, J. / Lepisto, M. / Ward, A. / Petersen, J. / Wissler, L. / Rohman, M. / Sivars, U. / Svensson, K. / Perry, M. / Feierberg, I. / Zhou, X.H. / Hansson, T. / Narjes, F.
External linksBioorg. Med. Chem. Lett. / PubMed:25978964
MethodsX-ray diffraction
Resolution1.85 - 2.1 Å
Structure data

PDB-5ais:
Complex of human hematopoietic prostagandin D2 synthase (hH-PGDS) in complex with an active site inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-5aiv:
Complex of human hematopoietic prostagandin D2 synthase (hH-PGDS) in complex with an active site inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 2.04 Å

PDB-5aix:
Complex of human hematopoietic prostagandin D2 synthase (hH-PGDS) in complex with an active site inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-CWC:
4-(dimethylamino)-N-[5-(1H-indol-4-yl)pyridin-3-yl]butanamide

ChemComp-GSH:
GLUTATHIONE

ChemComp-MG:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-M1W:
3-(1H-indol-4-yl)-N-(3-methoxypropyl)-1,2,4-oxadiazole-5-carboxamide

ChemComp-KRX:
6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / PROSTAGLANDIN D2 SYNTHASE / PGDS INHIBITORS / INDOLE / FOCUSED SCREENING / HIT VALIDATION

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