2025-01-25_00000042|ligand|8RR8

Galectin-3 with a small molecule inhibitor; X-ray diffraction 1.50Å

Protein #1 138 residues (100% resolved)

Raw Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 A1H2S

InChI=1S/C22H24ClF3N6O5/c1-35-22-16(4-10-5-31(29-27-10)15-9-36-8-13(15)24)37-17(7-33)21(34)20(22)32-6-14(28-30-32)11-2-3-12(23)19(26)18(11)25/h2-3,5-6,13,15-17,20-22,33-34H,4,7-9H2,1H3/t13-,15+,16+,17+,20-,21-,22-/m0/s1

InChI=1S/C22H24ClF3N6O5/c1-35-22-16(4-10-5-31(29-27-10)15-9-36-8-13(15)24)37-17(7-33)21(34)20(22)32-6-14(28-30-32)11-2-3-12(23)19(26)18(11)25/h2-3,5-6,13,15-17,20-22,33-34H,4,7-9H2,1H3/t13-,15+,16+,17+,20-,21-,22-/m0/s1

SMILES: CO[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1n2cc(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)[C@@H]5COC[C@@H]5F

CO[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1n2cc(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)[C@@H]5COC[C@@H]5F

Biounit #1 monomer

Reference