2026-07-04_00000131|ligand|9RR4

Galectin-3 with a bound inhibitor; X-ray diffraction 1.25Å

Protein #1 138 residues (100% resolved)

Raw Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 A1JIP

InChI=1S/C24H31F3N4O7S/c1-3-30(2)22(35)21(24(36)4-6-37-7-5-24)39-23-20(34)18(19(33)16(11-32)38-23)31-10-15(28-29-31)12-8-13(25)17(27)14(26)9-12/h8-10,16,18-21,23,32-34,36H,3-7,11H2,1-2H3/t16-,18+,19+,20-,21-,23+/m1/s1

InChI=1S/C24H31F3N4O7S/c1-3-30(2)22(35)21(24(36)4-6-37-7-5-24)39-23-20(34)18(19(33)16(11-32)38-23)31-10-15(28-29-31)12-8-13(25)17(27)14(26)9-12/h8-10,16,18-21,23,32-34,36H,3-7,11H2,1-2H3/t16-,18+,19+,20-,21-,23+/m1/s1

SMILES: CCN(C)C(=O)[C@H](C1(CCOCC1)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(CCOCC1)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 DMS

InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

SMILES: CS(=O)C

CS(=O)C

Non polymer #4 SCN

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

SMILES: C(#N)[S-]

C(#N)[S-]

Biounit #1 monomer

Reference