2025-10-18_00000199
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ligand
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9I80
LecA in complex with a tolcapone derivative glycomimetic;
X-ray diffraction 1.95Å
Protein #1
121 residues (100% resolved)
Raw Sequence ...
AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS
Canonical Sequence ...
AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS
Non polymer #2
A1I1G
InChI=1S/C19H19NO7/c1-2-3-4-8-27-19(24)13-7-5-6-12(9-13)17(22)14-10-15(20(25)26)18(23)16(21)11-14/h5-7,9-11,21,23H,2-4,8H2,1H3
InChI=1S/C19H19NO7/c1-2-3-4-8-27-19(24)13-7-5-6-12(9-13)17(22)14-10-15(20(25)26)18(23)16(21)11-14/h5-7,9-11,21,23H,2-4,8H2,1H3
SMILES: CCCCCOC(=O)c1cccc(c1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]
CCCCCOC(=O)c1cccc(c1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]
Non polymer #3
CA
InChI=1S/Ca/q+2
InChI=1S/Ca/q+2
SMILES: [Ca+2]
[Ca+2]
Biounit #1
homo-tetramer
Download coordinates
Biounit #2
homo-tetramer
Download coordinates
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Model
Reference
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