2026-07-04_00000126|ligand|9RQZ

Galectin-3 with a bound inhibitor; X-ray diffraction 1.30Å

Protein #1 138 residues (100% resolved)

Raw Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 A1JIK

InChI=1S/C23H29F3N4O6S/c1-10-6-29(7-10)21(34)20(23(2,3)35)37-22-19(33)17(18(32)15(9-31)36-22)30-8-14(27-28-30)11-4-12(24)16(26)13(25)5-11/h4-5,8,10,15,17-20,22,31-33,35H,6-7,9H2,1-3H3/t15-,17+,18+,19-,20-,22+/m1/s1

InChI=1S/C23H29F3N4O6S/c1-10-6-29(7-10)21(34)20(23(2,3)35)37-22-19(33)17(18(32)15(9-31)36-22)30-8-14(27-28-30)11-4-12(24)16(26)13(25)5-11/h4-5,8,10,15,17-20,22,31-33,35H,6-7,9H2,1-3H3/t15-,17+,18+,19-,20-,22+/m1/s1

SMILES: CC1CN(C1)C(=O)[C@H](C(C)(C)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

CC1CN(C1)C(=O)[C@H](C(C)(C)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