6R8W

Human Cyclophilin D in complex with 2-(exo-3,5-Dioxo-4-aza-tricyclo[5.2.1.02,6]dec-4-yl)-N-((1R,9R,10S)-10-hydroxy-12-oxa-8-aza-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)-acetamide

Summary for 6R8W

DescriptorPeptidyl-prolyl cis-trans isomerase F, mitochondrial, 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, HEXAETHYLENE GLYCOL, ... (5 entities in total)
Functional Keywordscyclophilin, beta barrel, prolyl cis/trans isomerase, mitoc, isomerase
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total molecular weight18624.25
Authors
Graedler, U. (deposition date: 2019-04-02, release date: 2019-11-27)
Primary citation
Gradler, U.,Schwarz, D.,Blaesse, M.,Leuthner, B.,Johnson, T.L.,Bernard, F.,Jiang, X.,Marx, A.,Gilardone, M.,Lemoine, H.,Roche, D.,Jorand-Lebrun, C.
Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies.
Bioorg.Med.Chem.Lett., 29:126717-126717, 2019
PubMed: 31635932 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2019.126717
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.4 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.23320 0.7% 0.6%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload