2025-01-25_00000019|ligand|8RMV

Galectin-3 with a bound inhibitor; X-ray diffraction 1.35Å

Protein #1 139 residues (99% resolved)

Raw Sequence ...

MPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

MPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 A1H1X

InChI=1S/C26H25Cl2F3N4O6/c1-40-24-22(34-9-17(32-33-34)11-4-15(29)21(31)16(30)5-11)23(38)20(10-36)41-25(24)26(39)35(18-2-3-19(18)37)14-7-12(27)6-13(28)8-14/h4-9,18-20,22-25,36-38H,2-3,10H2,1H3/t18-,19-,20+,22-,23-,24+,25+/m0/s1

InChI=1S/C26H25Cl2F3N4O6/c1-40-24-22(34-9-17(32-33-34)11-4-15(29)21(31)16(30)5-11)23(38)20(10-36)41-25(24)26(39)35(18-2-3-19(18)37)14-7-12(27)6-13(28)8-14/h4-9,18-20,22-25,36-38H,2-3,10H2,1H3/t18-,19-,20+,22-,23-,24+,25+/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]3CC[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]3CC[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