2026-07-04_00000133|ligand|9RR6

Galectin-3 with a bound inhibitor; X-ray diffraction 0.93Å

Protein #1 138 residues (100% resolved)

Raw Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 A1JIR

InChI=1S/C29H32F5N5O6S/c1-38(20-5-3-4-10-35-20)26(42)25(28(43)6-8-29(33,34)9-7-28)46-27-24(44-2)22(23(41)19(14-40)45-27)39-13-18(36-37-39)15-11-16(30)21(32)17(31)12-15/h3-5,10-13,19,22-25,27,40-41,43H,6-9,14H2,1-2H3/t19-,22+,23+,24-,25-,27+/m1/s1

InChI=1S/C29H32F5N5O6S/c1-38(20-5-3-4-10-35-20)26(42)25(28(43)6-8-29(33,34)9-7-28)46-27-24(44-2)22(23(41)19(14-40)45-27)39-13-18(36-37-39)15-11-16(30)21(32)17(31)12-15/h3-5,10-13,19,22-25,27,40-41,43H,6-9,14H2,1-2H3/t19-,22+,23+,24-,25-,27+/m1/s1

SMILES: CN(c1ccccn1)C(=O)[C@H](C2(CCC(CC2)(F)F)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

CN(c1ccccn1)C(=O)[C@H](C2(CCC(CC2)(F)F)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 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