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TitleInterplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding.
Journal, issue, pagesJ. Am. Chem. Soc., Vol. 141, Page 2012-2026, Year 2019
Publish dateJan 11, 2019 (structure data deposition date)
AuthorsVerteramo, M.L. / Stenstrom, O. / Ignjatovic, M.M. / Caldararu, O. / Olsson, M.A. / Manzoni, F. / Leffler, H. / Oksanen, E. / Logan, D.T. / Nilsson, U.J. ...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.
External linksJ. Am. Chem. Soc. / PubMed:30618244
MethodsX-ray diffraction
Resolution1.16 - 1.34 Å
Structure data

PDB-6qge:
Galectin-3C in complex with a pair of enantiomeric ligands: S enantiomer
Method: X-RAY DIFFRACTION / Resolution: 1.16 Å

PDB-6qgf:
Galectin-3C in complex with a pair of enantiomeric ligands: R enantiomer
Method: X-RAY DIFFRACTION / Resolution: 1.34 Å

Chemicals

ChemComp-J1E:
(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

ChemComp-HOH:
WATER

ChemComp-J0T:
(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

Source
  • homo sapiens (human)
KeywordsSUGAR BINDING PROTEIN / cell signalling drug design conformational entropy

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