2025-01-25_00000017|ligand|8RMT

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

Protein #1 139 residues (99% resolved)

Raw Sequence ...

MPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

MPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 A1H1W

InChI=1S/C28H29Cl2F3N4O6/c1-42-26-24(36-11-19(34-35-36)13-6-17(31)23(33)18(32)7-13)25(40)22(12-38)43-27(26)28(41)37(20-4-2-3-5-21(20)39)16-9-14(29)8-15(30)10-16/h6-11,20-22,24-27,38-40H,2-5,12H2,1H3/t20-,21-,22+,24-,25-,26+,27+/m0/s1

InChI=1S/C28H29Cl2F3N4O6/c1-42-26-24(36-11-19(34-35-36)13-6-17(31)23(33)18(32)7-13)25(40)22(12-38)43-27(26)28(41)37(20-4-2-3-5-21(20)39)16-9-14(29)8-15(30)10-16/h6-11,20-22,24-27,38-40H,2-5,12H2,1H3/t20-,21-,22+,24-,25-,26+,27+/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]3CCCC[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]3CCCC[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