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Structure paper

TitleStrengthening an Intramolecular Non-Classical Hydrogen Bond to Get in Shape for Binding.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 63, Page e202406024-e202406024, Year 2024
Publish dateNov 13, 2017 (structure data deposition date)
AuthorsVarga, N. / Smiesko, M. / Jiang, X. / Jakob, R.P. / Wagner, B. / Muhlethaler, T. / Datwyler, P. / Zihlmann, P. / Rabbani, S. / Maier, T. ...Varga, N. / Smiesko, M. / Jiang, X. / Jakob, R.P. / Wagner, B. / Muhlethaler, T. / Datwyler, P. / Zihlmann, P. / Rabbani, S. / Maier, T. / Schwardt, O. / Ernst, B.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:39072885
MethodsX-ray diffraction
Resolution2.2 - 2.21 Å
Structure data

PDB-6eyj:
E-selectin lectin, EGF-like and two SCR domains complexed with glycomimetic ligand NV354
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-6eyk:
E-selectin lectin, EGF-like and two SCR domains complexed with glycomimetic ligand NV355
Method: X-RAY DIFFRACTION / Resolution: 2.21 Å

Chemicals

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-C5H:
(2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[(1~{R},2~{R})-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxycyclohexyl]oxy-oxan-4-yl]oxy-propanoic acid

ChemComp-CA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-C5K:
(2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R},3~{S})-3-methyl-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxy-cyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid

Source
  • homo sapiens (human)
KeywordsCELL ADHESION / CELL-ADHESION MOLECULE / C-TYPE LECTIN / INFLAMMATION / LEUKOCYTE / GLYCOMIMETIC / CATCH-BOND

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