2025-01-25_00000045|ligand|8RRB

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

Protein #1 138 residues (100% resolved)

Raw Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 2PE

InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2

SMILES: C(COCCOCCOCCOCCOCCOCCOCCOCCO)O

C(COCCOCCOCCOCCOCCOCCOCCOCCO)O

Non polymer #3 A1H2P

InChI=1S/C28H37F3N8O5/c1-28(2,3)32-27(42)37-7-5-17(6-8-37)38-12-16(33-35-38)11-21-26(43-4)24(25(41)22(14-40)44-21)39-13-20(34-36-39)15-9-18(29)23(31)19(30)10-15/h9-10,12-13,17,21-22,24-26,40-41H,5-8,11,14H2,1-4H3,(H,32,42)/t21-,22-,24+,25+,26+/m1/s1

InChI=1S/C28H37F3N8O5/c1-28(2,3)32-27(42)37-7-5-17(6-8-37)38-12-16(33-35-38)11-21-26(43-4)24(25(41)22(14-40)44-21)39-13-20(34-36-39)15-9-18(29)23(31)19(30)10-15/h9-10,12-13,17,21-22,24-26,40-41H,5-8,11,14H2,1-4H3,(H,32,42)/t21-,22-,24+,25+,26+/m1/s1

SMILES: CC(C)(C)NC(=O)N1CCC(CC1)n2cc(nn2)C[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)OC

CC(C)(C)NC(=O)N1CCC(CC1)n2cc(nn2)C[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)OC

Non polymer #4 SCN

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

SMILES: C(#N)[S-]

C(#N)[S-]

Biounit #1 monomer

Reference