Structure of PDB 6eog Chain A Binding Site BS01

Receptor Information

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

MLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPR
FNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVA
VNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Ligand information

• Ligand ID: BKK
• InChI: InChI=1S/C20H17ClF3N3O4S/c21-10-2-1-3-11(6-10)32-20-19(30)17(18(29)15(8-28)31-20)27-7-14(25-26-27)9-4-12(22)16(24)13(23)5-9/h1-7,15,17-20,28-30H,8H2/t15-,17+,18+,19-,20+/m1/s1
• InChIKey: MJHCQQXAUYYTBY-ZKIDJSGLSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc(cc(c1)Cl)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O
  CACTVS 3.385: OC[C@H]1O[C@@H](Sc2cccc(Cl)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
  OpenEye OEToolkits 2.0.6: c1cc(cc(c1)Cl)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O
  CACTVS 3.385: OC[CH]1O[CH](Sc2cccc(Cl)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
• Formula: C20 H17 Cl F3 N3 O4 S
• Name: (2~{S},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
• PDB chain: 6eog Chain A Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6eog Monosaccharide Derivatives with Low-Nanomolar Lectin Affinity and High Selectivity Based on Combined Fluorine-Amide, Phenyl-Arginine, Sulfur-pi , and Halogen Bond Interactions.
• Resolution: 1.2 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
• Binding affinity: MOAD: Kd=1.6uM
  PDBbind-CN: -logKd/Ki=5.80,Kd=1.60uM

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:6eog, PDBe:6eog, PDBj:6eog
• PDBsum: 6eog
• PubMed: 29194992
• UniProt: P17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)