2026-07-04_00000138|ligand|9RRB

Galectin-3 with a bound inhibitor; X-ray diffraction 1.40Å

Protein #1 138 residues (100% resolved)

Raw Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 A1JIW

InChI=1S/C27H29F5N4O5S/c1-13-3-2-8-33-20(13)24(26(40)4-6-27(31,32)7-5-26)42-25-23(39)21(22(38)18(12-37)41-25)36-11-17(34-35-36)14-9-15(28)19(30)16(29)10-14/h2-3,8-11,18,21-25,37-40H,4-7,12H2,1H3/t18-,21+,22+,23-,24-,25+/m1/s1

InChI=1S/C27H29F5N4O5S/c1-13-3-2-8-33-20(13)24(26(40)4-6-27(31,32)7-5-26)42-25-23(39)21(22(38)18(12-37)41-25)36-11-17(34-35-36)14-9-15(28)19(30)16(29)10-14/h2-3,8-11,18,21-25,37-40H,4-7,12H2,1H3/t18-,21+,22+,23-,24-,25+/m1/s1

SMILES: Cc1cccnc1[C@H](C2(CCC(CC2)(F)F)O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O

Cc1cccnc1[C@H](C2(CCC(CC2)(F)F)O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O

Non polymer #3 SCN

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

SMILES: C(#N)[S-]

C(#N)[S-]

Biounit #1 monomer

Reference