2026-07-04_00000129|ligand|9RR2

Galectin-3 with a bound inhibitor; X-ray diffraction 1.40Å

Protein #1 138 residues (100% resolved)

Raw Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 A1JIN

InChI=1S/C27H33F5N4O6S/c28-15-10-14(11-16(29)19(15)30)17-12-36(34-33-17)20-21(38)18(13-37)42-25(22(20)39)43-23(24(40)35-8-2-1-3-9-35)26(41)4-6-27(31,32)7-5-26/h10-12,18,20-23,25,37-39,41H,1-9,13H2/t18-,20+,21+,22-,23-,25+/m1/s1

InChI=1S/C27H33F5N4O6S/c28-15-10-14(11-16(29)19(15)30)17-12-36(34-33-17)20-21(38)18(13-37)42-25(22(20)39)43-23(24(40)35-8-2-1-3-9-35)26(41)4-6-27(31,32)7-5-26/h10-12,18,20-23,25,37-39,41H,1-9,13H2/t18-,20+,21+,22-,23-,25+/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)N4CCCCC4)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)N4CCCCC4)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