Structure of PDB 8itx Chain A Binding Site BS01

Receptor Information

>8itx Chain A (length=138) Species: 9606 (Homo sapiens)

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPR
FNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVA
VNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Ligand information

• Ligand ID: SXP
• InChI: InChI=1S/C25H21Cl3F2N6O6/c1-10-31-25(36(33-10)17-6-12(26)2-3-13(17)27)24-23(41-9-19(38)39)21(22(40)18(8-37)42-24)35-7-16(32-34-35)11-4-14(29)20(28)15(30)5-11/h2-7,18,21-24,37,40H,8-9H2,1H3,(H,38,39)/t18-,21+,22+,23-,24-/m1/s1
• InChIKey: JCKIKNUEOCOAIU-VLZGJKPMSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1nc(n(n1)c2cc(ccc2Cl)Cl)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)Cl)F)OCC(=O)O
  CACTVS 3.385: Cc1nn(c(n1)[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2OCC(O)=O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)c5cc(Cl)ccc5Cl
  CACTVS 3.385: Cc1nn(c(n1)[CH]2O[CH](CO)[CH](O)[CH]([CH]2OCC(O)=O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)c5cc(Cl)ccc5Cl
  OpenEye OEToolkits 2.0.7: Cc1nc(n(n1)c2cc(ccc2Cl)Cl)C3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)Cl)F)OCC(=O)O
• Formula: C25 H21 Cl3 F2 N6 O6
• Name: 2-[(2S,3R,4S,5R,6R)-2-[2-[2,5-bis(chloranyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-5-oxidanyl-oxan-3-yl]oxyethanoic acid
• PDB chain: 8itx Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8itx Discovery and Exploration of Monosaccharide Linked Dimers to Target Fibrosis
• Resolution: 1.12 Å
• Binding residue (original residue number in PDB): R144 I145 A146 H158 N160 R162 N174 W181 E184 S237 G238
• Binding residue (residue number reindexed from 1): R32 I33 A34 H46 N48 R50 N62 W69 E72 S125 G126
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:8itx, PDBe:8itx, PDBj:8itx
• PDBsum: 8itx
• UniProt: P17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)