2026-07-04_00000139|ligand|9RRC

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 A1JIX

InChI=1S/C26H31F3N4O6S/c1-13-12-38-31-20(13)24(26(36)6-4-3-5-7-26)40-25-23(37-2)21(22(35)18(11-34)39-25)33-10-17(30-32-33)14-8-15(27)19(29)16(28)9-14/h8-10,12,18,21-25,34-36H,3-7,11H2,1-2H3/t18-,21+,22+,23-,24-,25+/m1/s1

InChI=1S/C26H31F3N4O6S/c1-13-12-38-31-20(13)24(26(36)6-4-3-5-7-26)40-25-23(37-2)21(22(35)18(11-34)39-25)33-10-17(30-32-33)14-8-15(27)19(29)16(28)9-14/h8-10,12,18,21-25,34-36H,3-7,11H2,1-2H3/t18-,21+,22+,23-,24-,25+/m1/s1

SMILES: Cc1conc1[C@H](C2(CCCCC2)O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)OC

Cc1conc1[C@H](C2(CCCCC2)O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)OC

Non polymer #3 SCN

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

SMILES: C(#N)[S-]

C(#N)[S-]

Biounit #1 monomer

Reference