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Structure paper

TitleInvestigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 22, Page 3795-3799, Year 2012
Publish dateMar 26, 2012 (structure data deposition date)
AuthorsTrujillo, J.I. / Kiefer, J.R. / Huang, W. / Day, J.E. / Moon, J. / Jerome, G.M. / Bono, C.P. / Kornmeier, C.M. / Williams, M.L. / Kuhn, C. ...Trujillo, J.I. / Kiefer, J.R. / Huang, W. / Day, J.E. / Moon, J. / Jerome, G.M. / Bono, C.P. / Kornmeier, C.M. / Williams, M.L. / Kuhn, C. / Rennie, G.R. / Wynn, T.A. / Carron, C.P. / Thorarensen, A.
External linksBioorg. Med. Chem. Lett. / PubMed:22546671
MethodsX-ray diffraction
Resolution1.72 - 2 Å
Structure data

PDB-4ec0:
Crystal structure of hH-PGDS with water displacing inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-4edy:
Crystal structure of hH-PGDS with water displacing inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

PDB-4edz:
Crystal structure of hH-PGDS with water displacing inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-4ee0:
Crystal structure of hH-PGDS with water displacing inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

Chemicals

ChemComp-GSH:
GLUTATHIONE

ChemComp-MG:
Unknown entry

ChemComp-7PQ:
4-[2-(aminomethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide

ChemComp-HOH:
WATER

ChemComp-9PQ:
4-[2-(hydroxymethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide

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

ChemComp-0O5:
4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

ChemComp-0O4:
4-(isoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

ChemComp-GSF:
L-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE

Source
  • homo sapiens (human)
Keywordsisomerase/isomerase inhibitor / Inhibitor / Solvent replacement / isomerase-isomerase inhibitor complex

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