2026-07-04_00000128|ligand|9RR1

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

Protein #1 138 residues (100% resolved)

Raw Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 A1JIM

InChI=1S/C25H29F5N4O6S/c26-13-8-12(9-14(27)17(13)28)15-10-34(32-31-15)18-19(36)16(11-35)40-23(20(18)37)41-21(22(38)33-6-1-7-33)24(39)2-4-25(29,30)5-3-24/h8-10,16,18-21,23,35-37,39H,1-7,11H2/t16-,18+,19+,20-,21-,23+/m1/s1

InChI=1S/C25H29F5N4O6S/c26-13-8-12(9-14(27)17(13)28)15-10-34(32-31-15)18-19(36)16(11-35)40-23(20(18)37)41-21(22(38)33-6-1-7-33)24(39)2-4-25(29,30)5-3-24/h8-10,16,18-21,23,35-37,39H,1-7,11H2/t16-,18+,19+,20-,21-,23+/m1/s1

SMILES: c1c(cc(c(c1F)F)F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H](C(=O)N4CCC4)C5(CCC(CC5)(F)F)O)CO)O

c1c(cc(c(c1F)F)F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H](C(=O)N4CCC4)C5(CCC(CC5)(F)F)O)CO)O

Non polymer #3 SCN

InChI=1S/CHNS/c2-1-3/h3H/p-1

SMILES: C(#N)[S-]

C(#N)[S-]

Biounit #1 monomer

Reference