2025-03-22_00000242
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ligand
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9FDB
Co-crystal structure of Galectin-3 with an inhibitor;
X-ray diffraction 1.45Å
Protein #1
138 residues (100% resolved)
Raw Sequence ...
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
Canonical Sequence ...
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
Non polymer #2
A1IB3
InChI=1S/C20H23F3N4O6/c21-11-5-9(6-12(22)15(11)23)13-7-27(25-24-13)16-17(30)14(8-29)33-19(18(16)31)20(32)26(3-4-28)10-1-2-10/h5-7,10,14,16-19,28-31H,1-4,8H2/t14-,16+,17+,18-,19-/m1/s1
InChI=1S/C20H23F3N4O6/c21-11-5-9(6-12(22)15(11)23)13-7-27(25-24-13)16-17(30)14(8-29)33-19(18(16)31)20(32)26(3-4-28)10-1-2-10/h5-7,10,14,16-19,28-31H,1-4,8H2/t14-,16+,17+,18-,19-/m1/s1
SMILES: c1c(cc(c(c1F)F)F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)C(=O)N(CCO)C4CC4)CO)O
c1c(cc(c(c1F)F)F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)C(=O)N(CCO)C4CC4)CO)O
Non polymer #3
SCN
InChI=1S/CHNS/c2-1-3/h3H/p-1
InChI=1S/CHNS/c2-1-3/h3H/p-1
SMILES: C(#N)[S-]
C(#N)[S-]
Biounit #1
monomer
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Model
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