2025-03-01_00000129|ligand|8Z1S

Crystal structure of mouse Galectin-3 in complex with small molecule inhibitor; X-ray diffraction 2.00Å

Protein #1 179 residues (77% resolved)

Raw Sequence ...

GAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGHMGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

GAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGHMGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 A1L0Q

InChI=1S/C24H19Cl2F5N6O4/c1-9-32-34-23(37(9)16-6-11(25)2-3-12(16)24(29,30)31)22-21(40)19(20(39)17(8-38)41-22)36-7-15(33-35-36)10-4-13(27)18(26)14(28)5-10/h2-7,17,19-22,38-40H,8H2,1H3/t17-,19+,20+,21-,22-/m1/s1

InChI=1S/C24H19Cl2F5N6O4/c1-9-32-34-23(37(9)16-6-11(25)2-3-12(16)24(29,30)31)22-21(40)19(20(39)17(8-38)41-22)36-7-15(33-35-36)10-4-13(27)18(26)14(28)5-10/h2-7,17,19-22,38-40H,8H2,1H3/t17-,19+,20+,21-,22-/m1/s1

SMILES: Cc1nnc(n1c2cc(ccc2C(F)(F)F)Cl)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)Cl)F)O

Cc1nnc(n1c2cc(ccc2C(F)(F)F)Cl)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)Cl)F)O

Non polymer #3 CL

InChI=1S/ClH/h1H/p-1

SMILES: [Cl-]

[Cl-]

Biounit #1 monomer

Biounit #2 monomer

Reference