2026-07-04_00000140|ligand|9RRD

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 A1JIY

InChI=1S/C30H33F5N4O5S/c1-43-26-24(39-13-20(37-38-39)16-11-18(31)22(33)19(32)12-16)25(41)21(14-40)44-28(26)45-27(29(42)6-8-30(34,35)9-7-29)23-17(15-4-5-15)3-2-10-36-23/h2-3,10-13,15,21,24-28,40-42H,4-9,14H2,1H3/t21-,24+,25+,26-,27-,28+/m1/s1

InChI=1S/C30H33F5N4O5S/c1-43-26-24(39-13-20(37-38-39)16-11-18(31)22(33)19(32)12-16)25(41)21(14-40)44-28(26)45-27(29(42)6-8-30(34,35)9-7-29)23-17(15-4-5-15)3-2-10-36-23/h2-3,10-13,15,21,24-28,40-42H,4-9,14H2,1H3/t21-,24+,25+,26-,27-,28+/m1/s1

SMILES: CO[C@@H]1[C@H]([C@H]([C@H](O[C@H]1S[C@H](c2c(cccn2)C3CC3)C4(CCC(CC4)(F)F)O)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F

CO[C@@H]1[C@H]([C@H]([C@H](O[C@H]1S[C@H](c2c(cccn2)C3CC3)C4(CCC(CC4)(F)F)O)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F

Non polymer #3 SCN

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

SMILES: C(#N)[S-]

C(#N)[S-]

Biounit #1 monomer

Reference