Structure of PDB 6i74 Chain A Binding Site BS01

Receptor Information

>6i74 Chain A (length=138) Species: 9606 (Homo sapiens)

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPR
FNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVA
VNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Ligand information

• Ligand ID: H5Z
• InChI: InChI=1S/C21H18F5N3O4S/c1-8-2-4-9(5-3-8)34-21-20(32)18(19(31)11(7-30)33-21)29-6-10(27-28-29)12-13(22)15(24)17(26)16(25)14(12)23/h2-6,11,18-21,30-32H,7H2,1H3/t11-,18+,19+,20-,21+/m1/s1
• InChIKey: ZXTKEPHLSBIIAZ-WZZIOWGKSA-N
• SMILES:
  CACTVS 3.385: Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4c(F)c(F)c(F)c(F)c4F)cc1
  OpenEye OEToolkits 2.0.6: Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F)F)F)F)F)O
  CACTVS 3.385: Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4c(F)c(F)c(F)c(F)c4F)cc1
  OpenEye OEToolkits 2.0.6: Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F)F)F)F)F)O
• Formula: C21 H18 F5 N3 O4 S
• Name: (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
• PDB chain: 6i74 Chain A Residue 901

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6i74 Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
• Resolution: 0.959 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
• Binding affinity: MOAD: Kd=3.4uM
  PDBbind-CN: -logKd/Ki=5.47,Kd=3.4uM

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:6i74, PDBe:6i74, PDBj:6i74
• PDBsum: 6i74
• PubMed: 30632578
• UniProt: P17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)