Structure of PDB 6i75 Chain A Binding Site BS01

Receptor Information

>6i75 Chain A (length=138) Species: 9606 (Homo sapiens)

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPR
FNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVA
VNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Ligand information

• Ligand ID: H5T
• InChI: InChI=1S/C21H19F4N3O5S/c1-8-2-4-9(5-3-8)34-21-20(32)17(18(30)11(7-29)33-21)28-6-10(26-27-28)12-13(22)15(24)19(31)16(25)14(12)23/h2-6,11,17-18,20-21,29-32H,7H2,1H3/t11-,17+,18+,20-,21+/m1/s1
• InChIKey: YUHMRDWNRFZOAN-KKJIBFDYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F)F)O)F)F)O
  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(O)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)O)F)F)O
  CACTVS 3.385: Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4c(F)c(F)c(O)c(F)c4F)cc1
• Formula: C21 H19 F4 N3 O5 S
• Name: (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-oxidanyl-phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
• PDB chain: 6i75 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6i75 Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
• Resolution: 1.171 Å
• Binding residue (original residue number in PDB): R144 A146 H158 N160 R162 N174 W181 E184 S237 G238
• Binding residue (residue number reindexed from 1): R32 A34 H46 N48 R50 N62 W69 E72 S125 G126
• Annotation score: 1
• Binding affinity: MOAD: Kd=23uM
  PDBbind-CN: -logKd/Ki=4.64,Kd=23uM

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:6i75, PDBe:6i75, PDBj:6i75
• PDBsum: 6i75
• PubMed: 30632578
• UniProt: P17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)