2025-01-25_00000048|ligand|8RRF

Galectin-3 with a small molecule inhibitor; X-ray diffraction 1.25Å

Protein #1 138 residues (100% resolved)

Raw Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 A1H2M

InChI=1S/C22H24ClF3N6O5/c1-35-21-15(4-11-5-32(30-27-11)22(8-24)9-36-10-22)37-16(7-33)20(34)19(21)31-6-14(28-29-31)12-2-3-13(23)18(26)17(12)25/h2-3,5-6,15-16,19-21,33-34H,4,7-10H2,1H3/t15-,16-,19+,20+,21+/m1/s1

InChI=1S/C22H24ClF3N6O5/c1-35-21-15(4-11-5-32(30-27-11)22(8-24)9-36-10-22)37-16(7-33)20(34)19(21)31-6-14(28-29-31)12-2-3-13(23)18(26)17(12)25/h2-3,5-6,15-16,19-21,33-34H,4,7-10H2,1H3/t15-,16-,19+,20+,21+/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)CF

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)CF

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