2025-01-25_00000049|ligand|8RRG

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

Protein #1 138 residues (100% resolved)

Raw Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 A1H2L

InChI=1S/C22H23ClF4N6O5/c1-36-20-14(4-10-5-33(31-28-10)22(21(26)27)8-37-9-22)38-15(7-34)19(35)18(20)32-6-13(29-30-32)11-2-3-12(23)17(25)16(11)24/h2-3,5-6,14-15,18-21,34-35H,4,7-9H2,1H3/t14-,15-,18+,19+,20+/m1/s1

InChI=1S/C22H23ClF4N6O5/c1-36-20-14(4-10-5-33(31-28-10)22(21(26)27)8-37-9-22)38-15(7-34)19(35)18(20)32-6-13(29-30-32)11-2-3-12(23)17(25)16(11)24/h2-3,5-6,14-15,18-21,34-35H,4,7-9H2,1H3/t14-,15-,18+,19+,20+/m1/s1

SMILES: CO[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1n2cc(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)C5(COC5)C(F)F

CO[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1n2cc(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)C5(COC5)C(F)F

Non polymer #3 CL

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

SMILES: [Cl-]

[Cl-]

Non polymer #4 SCN

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

SMILES: C(#N)[S-]

C(#N)[S-]

Biounit #1 monomer

Reference