2026-07-04_00000137|ligand|9RRA

Galectin-3 with a bound inhibitor; X-ray diffraction 1.60Å

Protein #1 138 residues (100% resolved)

Raw Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 A1JIV

InChI=1S/C27H30F3N3O6S/c1-14-4-2-3-5-16(14)25(27(37)6-8-38-9-7-27)40-26-24(36)22(23(35)20(13-34)39-26)33-12-19(31-32-33)15-10-17(28)21(30)18(29)11-15/h2-5,10-12,20,22-26,34-37H,6-9,13H2,1H3/t20-,22+,23+,24-,25-,26+/m1/s1

InChI=1S/C27H30F3N3O6S/c1-14-4-2-3-5-16(14)25(27(37)6-8-38-9-7-27)40-26-24(36)22(23(35)20(13-34)39-26)33-12-19(31-32-33)15-10-17(28)21(30)18(29)11-15/h2-5,10-12,20,22-26,34-37H,6-9,13H2,1H3/t20-,22+,23+,24-,25-,26+/m1/s1

SMILES: Cc1ccccc1[C@H](C2(CCOCC2)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)O

Cc1ccccc1[C@H](C2(CCOCC2)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)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