2026-07-04_00000132|ligand|9RR5

Galectin-3 with a bound inhibitor; X-ray diffraction 1.46Å

Protein #1 138 residues (100% resolved)

Raw Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 A1JIQ

InChI=1S/C27H35F3N4O6S/c1-33(15-6-5-7-15)25(38)24(27(39)8-3-2-4-9-27)41-26-23(37)21(22(36)19(13-35)40-26)34-12-18(31-32-34)14-10-16(28)20(30)17(29)11-14/h10-12,15,19,21-24,26,35-37,39H,2-9,13H2,1H3/t19-,21+,22+,23-,24-,26+/m1/s1

InChI=1S/C27H35F3N4O6S/c1-33(15-6-5-7-15)25(38)24(27(39)8-3-2-4-9-27)41-26-23(37)21(22(36)19(13-35)40-26)34-12-18(31-32-34)14-10-16(28)20(30)17(29)11-14/h10-12,15,19,21-24,26,35-37,39H,2-9,13H2,1H3/t19-,21+,22+,23-,24-,26+/m1/s1

SMILES: CN(C1CCC1)C(=O)[C@H](C2(CCCCC2)O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O

CN(C1CCC1)C(=O)[C@H](C2(CCCCC2)O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)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