2026-07-04_00000136|ligand|9RR9

Galectin-3 with a bound inhibitor; X-ray diffraction 1.80Å

Protein #1 138 residues (100% resolved)

Raw Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 A1JIU

InChI=1S/C28H32F3N3O5S/c1-15-7-3-4-8-17(15)26(28(38)9-5-2-6-10-28)40-27-25(37)23(24(36)21(14-35)39-27)34-13-20(32-33-34)16-11-18(29)22(31)19(30)12-16/h3-4,7-8,11-13,21,23-27,35-38H,2,5-6,9-10,14H2,1H3/t21-,23+,24+,25-,26-,27+/m1/s1

InChI=1S/C28H32F3N3O5S/c1-15-7-3-4-8-17(15)26(28(38)9-5-2-6-10-28)40-27-25(37)23(24(36)21(14-35)39-27)34-13-20(32-33-34)16-11-18(29)22(31)19(30)12-16/h3-4,7-8,11-13,21,23-27,35-38H,2,5-6,9-10,14H2,1H3/t21-,23+,24+,25-,26-,27+/m1/s1

SMILES: Cc1ccccc1[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

Cc1ccccc1[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

Biounit #2 monomer

Reference