2026-07-04_00000127|ligand|9RR0

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 A1JIL

InChI=1S/C22H29F3N4O6S/c1-5-28(4)20(33)19(22(2,3)34)36-21-18(32)16(17(31)14(9-30)35-21)29-8-13(26-27-29)10-6-11(23)15(25)12(24)7-10/h6-8,14,16-19,21,30-32,34H,5,9H2,1-4H3/t14-,16+,17+,18-,19-,21+/m1/s1

InChI=1S/C22H29F3N4O6S/c1-5-28(4)20(33)19(22(2,3)34)36-21-18(32)16(17(31)14(9-30)35-21)29-8-13(26-27-29)10-6-11(23)15(25)12(24)7-10/h6-8,14,16-19,21,30-32,34H,5,9H2,1-4H3/t14-,16+,17+,18-,19-,21+/m1/s1

SMILES: CCN(C)C(=O)[C@H](C(C)(C)O)S[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)n2cc(nn2)c3cc(c(c(c3)F)F)F)O

CCN(C)C(=O)[C@H](C(C)(C)O)S[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)n2cc(nn2)c3cc(c(c(c3)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