2026-07-04_00000141|ligand|9RRE

Galectin-3 with a bound inhibitor; X-ray diffraction 1.25Å

Protein #1 138 residues (100% resolved)

Raw Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 A1JIZ

InChI=1S/C24H25F3N6O5/c25-13-6-12(7-14(26)20(13)27)17-9-33(32-31-17)21-22(35)18(38-19(10-34)23(21)36)3-4-28-8-11-1-2-15-16(5-11)30-24(37)29-15/h1-2,5-7,9,18-19,21-23,28,34-36H,3-4,8,10H2,(H2,29,30,37)/t18-,19-,21-,22+,23+/m1/s1

InChI=1S/C24H25F3N6O5/c25-13-6-12(7-14(26)20(13)27)17-9-33(32-31-17)21-22(35)18(38-19(10-34)23(21)36)3-4-28-8-11-1-2-15-16(5-11)30-24(37)29-15/h1-2,5-7,9,18-19,21-23,28,34-36H,3-4,8,10H2,(H2,29,30,37)/t18-,19-,21-,22+,23+/m1/s1

SMILES: c1cc2c(cc1CNCC[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O)NC(=O)N2

c1cc2c(cc1CNCC[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O)NC(=O)N2

Non polymer #3 SCN

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

SMILES: C(#N)[S-]

C(#N)[S-]

Biounit #1 monomer

Reference