2025-01-25_00000018|ligand|8RMU

Galectin-3 with a bound inhibitor; X-ray diffraction 1.20Å

Protein #1 139 residues (99% resolved)

Raw Sequence ...

MPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

MPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 A1H1Y

InChI=1S/C27H27Cl2F3N4O6/c1-41-25-23(35-10-18(33-34-35)12-5-16(30)22(32)17(31)6-12)24(39)21(11-37)42-26(25)27(40)36(19-3-2-4-20(19)38)15-8-13(28)7-14(29)9-15/h5-10,19-21,23-26,37-39H,2-4,11H2,1H3/t19-,20-,21+,23-,24-,25+,26+/m0/s1

InChI=1S/C27H27Cl2F3N4O6/c1-41-25-23(35-10-18(33-34-35)12-5-16(30)22(32)17(31)6-12)24(39)21(11-37)42-26(25)27(40)36(19-3-2-4-20(19)38)15-8-13(28)7-14(29)9-15/h5-10,19-21,23-26,37-39H,2-4,11H2,1H3/t19-,20-,21+,23-,24-,25+,26+/m0/s1

SMILES: CO[C@@H]1[C@H]([C@H]([C@H](O[C@H]1C(=O)N(c2cc(cc(c2)Cl)Cl)[C@H]3CCC[C@@H]3O)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F

CO[C@@H]1[C@H]([C@H]([C@H](O[C@H]1C(=O)N(c2cc(cc(c2)Cl)Cl)[C@H]3CCC[C@@H]3O)CO)O)n4cc(nn4)c5cc(c(c(c5)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