2025-01-25_00000043|ligand|8RR9

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

Protein #1 138 residues (100% resolved)

Raw Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 A1H2R

InChI=1S/C22H24ClF3N6O5/c1-35-22-16(4-10-5-31(29-27-10)15-9-36-8-13(15)24)37-17(7-33)21(34)20(22)32-6-14(28-30-32)11-2-3-12(23)19(26)18(11)25/h2-3,5-6,13,15-17,20-22,33-34H,4,7-9H2,1H3/t13-,15+,16-,17-,20+,21+,22+/m1/s1

InChI=1S/C22H24ClF3N6O5/c1-35-22-16(4-10-5-31(29-27-10)15-9-36-8-13(15)24)37-17(7-33)21(34)20(22)32-6-14(28-30-32)11-2-3-12(23)19(26)18(11)25/h2-3,5-6,13,15-17,20-22,33-34H,4,7-9H2,1H3/t13-,15+,16-,17-,20+,21+,22+/m1/s1

SMILES: CO[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1n2cc(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)[C@H]5COC[C@H]5F

CO[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1n2cc(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)[C@H]5COC[C@H]5F

Non polymer #3 SCN

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

SMILES: C(#N)[S-]

C(#N)[S-]

Biounit #1 monomer

Reference