Galectin-3C in complex with a pair of enantiomeric ligands: R enantiomer

Summary for 6QGF

DescriptorGalectin-3, (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{R})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (3 entities in total)
Functional Keywordscell signalling drug design conformational entropy, sugar binding protein
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total molecular weight16261.62
Manzoni, F.,Verteramo, M.L.,Oksanen, E.,Nilsson, U.J.,Logan, D.T. (deposition date: 2019-01-11, release date: 2019-01-23, Last modification date: 2019-02-13)
Primary citation
Verteramo, M.L.,Stenstrom, O.,Ignjatovic, M.M.,Caldararu, O.,Olsson, M.A.,Manzoni, F.,Leffler, H.,Oksanen, E.,Logan, D.T.,Nilsson, U.J.,Ryde, U.,Akke, M.
Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding.
J. Am. Chem. Soc., 141:2012-2026, 2019
PubMed: 30618244 (PDB entries with the same primary citation)
DOI: 10.1021/jacs.8b11099
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.15820 0.8%0MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution