Crystal structure of hH-PGDS with water displacing inhibitor

Summary for 4EDZ

Related4EDY 4EE0
DescriptorHematopoietic prostaglandin D synthase, GLUTATHIONE, 4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide, ... (5 entities in total)
Functional Keywordsinhibitor, solvent replacement, isomerase-isomerase inhibitor complex, isomerase/isomerase inhibitor
Biological sourceHomo sapiens (human)
Cellular locationCytoplasm O60760
Total number of polymer chains4
Total molecular weight96022.61
Day, J.E.,Thorarensen, A.,Trujillo, J.I. (deposition date: 2012-03-27, release date: 2012-05-16, Last modification date: 2013-01-02)
Primary citation
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.
Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Bioorg.Med.Chem.Lett., 22:3795-3799, 2012
PubMed: 22546671 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2012.04.004
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.24830.1%1.3%3.5%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
PDB entries from 2020-08-05