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Structure paper

TitleEntropy-Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C.
Journal, issue, pagesJacs Au, Vol. 1, Page 484-500, Year 2021
Publish dateJun 13, 2019 (structure data deposition date)
AuthorsWallerstein, J. / Ekberg, V. / Ignjatovic, M.M. / Kumar, R. / Caldararu, O. / Peterson, K. / Wernersson, S. / Brath, U. / Leffler, H. / Oksanen, E. ...Wallerstein, J. / Ekberg, V. / Ignjatovic, M.M. / Kumar, R. / Caldararu, O. / Peterson, K. / Wernersson, S. / Brath, U. / Leffler, H. / Oksanen, E. / Logan, D.T. / Nilsson, U.J. / Ryde, U. / Akke, M.
External linksJacs Au / PubMed:34467311
MethodsX-ray diffraction
Resolution0.947 - 1.016 Å
Structure data

PDB-6rzf:
Galectin-3C in complex with ortho-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative
Method: X-RAY DIFFRACTION / Resolution: 1.016 Å

PDB-6rzg:
Galectin-3C in complex with meta-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative
Method: X-RAY DIFFRACTION / Resolution: 1.015 Å

PDB-6rzh:
Galectin-3C in complex with para-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative
Method: X-RAY DIFFRACTION / Resolution: 0.947 Å

Chemicals

ChemComp-KP5:
(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

ChemComp-HOH:
WATER

ChemComp-KOW:
(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

ChemComp-CL:
Unknown entry

ChemComp-KOQ:
(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

Source
  • homo sapiens (human)
KeywordsSUGAR BINDING PROTEIN / LECTIN / CARBOHYDRATE-BINDING PROTEIN / GALACTOSE-SPECIFIC LECTIN 3 / GALACTOSIDE-BINDING PROTEIN / GALBP / IGE-6 BINDING PROTEIN / L-31 / LAMININ-BINDING PROTEIN / LECTIN L-29 / MAC-2

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