2025-03-01_00000131|ligand|8Z25

Crystal structure of mouse Galectin-3 in complex with small molecule inhibitor; X-ray diffraction 1.72Å

Protein #1 179 residues (77% resolved)

Raw Sequence ...

GAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGHMGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

GAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGHMGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 A1L0R

InChI=1S/C24H19BrClF5N6O4S/c1-35-23(42)37(14-6-9(26)2-4-11(14)24(29,30)31)22(33-35)21-20(40)18(19(39)15(8-38)41-21)36-7-13(32-34-36)10-3-5-12(25)17(28)16(10)27/h2-7,15,18-21,38-40H,8H2,1H3/t15-,18+,19+,20-,21-/m1/s1

InChI=1S/C24H19BrClF5N6O4S/c1-35-23(42)37(14-6-9(26)2-4-11(14)24(29,30)31)22(33-35)21-20(40)18(19(39)15(8-38)41-21)36-7-13(32-34-36)10-3-5-12(25)17(28)16(10)27/h2-7,15,18-21,38-40H,8H2,1H3/t15-,18+,19+,20-,21-/m1/s1

SMILES: CN1C(=S)N(C(=N1)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4ccc(c(c4F)F)Br)O)c5cc(ccc5C(F)(F)F)Cl

CN1C(=S)N(C(=N1)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4ccc(c(c4F)F)Br)O)c5cc(ccc5C(F)(F)F)Cl

Non polymer #3 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Biounit #1 monomer

Reference