2025-01-25_00000046|ligand|8RRC

Galectin-3 with a small molecule inhibitor; X-ray diffraction 1.50Å

Protein #1 138 residues (100% resolved)

Raw Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 A1H2O

InChI=1S/C23H25ClF2N4O6/c1-23(9-34-10-23)17-6-11(36-28-17)5-15-22(33-2)20(21(32)16(8-31)35-15)30-7-14(27-29-30)12-3-4-13(24)19(26)18(12)25/h3-4,6-7,15-16,20-22,31-32H,5,8-10H2,1-2H3/t15-,16-,20+,21+,22+/m1/s1

InChI=1S/C23H25ClF2N4O6/c1-23(9-34-10-23)17-6-11(36-28-17)5-15-22(33-2)20(21(32)16(8-31)35-15)30-7-14(27-29-30)12-3-4-13(24)19(26)18(12)25/h3-4,6-7,15-16,20-22,31-32H,5,8-10H2,1-2H3/t15-,16-,20+,21+,22+/m1/s1

SMILES: CC1(COC1)c2cc(on2)C[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5ccc(c(c5F)F)Cl)OC

CC1(COC1)c2cc(on2)C[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5ccc(c(c5F)F)Cl)OC

Non polymer #3 SCN

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

SMILES: C(#N)[S-]

C(#N)[S-]

Biounit #1 monomer

Reference