2026-07-04_00000130|ligand|9RR3

Galectin-3 with a bound inhibitor; X-ray diffraction 1.35Å

Protein #1 138 residues (100% resolved)

Raw Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 A1JIO

InChI=1S/C23H27F5N4O6S/c1-3-31(2)20(36)19(22(37)8-23(27,28)9-22)39-21-18(35)16(17(34)14(7-33)38-21)32-6-13(29-30-32)10-4-11(24)15(26)12(25)5-10/h4-6,14,16-19,21,33-35,37H,3,7-9H2,1-2H3/t14-,16+,17+,18-,19-,21+/m1/s1

InChI=1S/C23H27F5N4O6S/c1-3-31(2)20(36)19(22(37)8-23(27,28)9-22)39-21-18(35)16(17(34)14(7-33)38-21)32-6-13(29-30-32)10-4-11(24)15(26)12(25)5-10/h4-6,14,16-19,21,33-35,37H,3,7-9H2,1-2H3/t14-,16+,17+,18-,19-,21+/m1/s1

SMILES: CCN(C)C(=O)[C@H](C1(CC(C1)(F)F)O)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O

CCN(C)C(=O)[C@H](C1(CC(C1)(F)F)O)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)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