Structure of PDB 8itz Chain A Binding Site BS01

Receptor Information

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

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPR
FNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVA
VNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Ligand information

• Ligand ID: QB2
• InChI: InChI=1S/C22H18Cl2F3N3O6S/c23-11-2-1-10(5-12(11)24)37-22-21(35-8-17(32)33)19(20(34)16(7-31)36-22)30-6-15(28-29-30)9-3-13(25)18(27)14(26)4-9/h1-6,16,19-22,31,34H,7-8H2,(H,32,33)/t16-,19+,20+,21-,22-/m1/s1
• InChIKey: RROCGPVSGSQEET-WIXLDOGYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(c(cc1S[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)OCC(=O)O)Cl)Cl
  OpenEye OEToolkits 2.0.7: c1cc(c(cc1SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)OCC(=O)O)Cl)Cl
  CACTVS 3.385: OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](OCC(O)=O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
  CACTVS 3.385: OC[CH]1O[CH](Sc2ccc(Cl)c(Cl)c2)[CH](OCC(O)=O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
• Formula: C22 H18 Cl2 F3 N3 O6 S
• Name: 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-yl]oxyethanoic acid
• PDB chain: 8itz Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8itz Discovery and Exploration of Monosaccharide Linked Dimers to Target Fibrosis
• Resolution: 1.22 Å
• Binding residue (original residue number in PDB): R144 I145 A146 H158 R162 N174 W181 E184 S237 G238
• Binding residue (residue number reindexed from 1): R32 I33 A34 H46 R50 N62 W69 E72 S125 G126
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

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