Protein-ligand Complex:
Protein (PDB ID: 3b5r - Variant: GA708V)
& Ligand (ChEMBL ID: CHEMBL359496)

GUID

https://w3id.org/psnpbind/variant/429/ligand/CHEMBL359496

PDB ID

3b5r

Variant Type

GA708V

Ligand ID (ChEMBL ID)

CHEMBL359496

Ligand Similarity* to the one in the experimentally obtained structure of the 3b5r complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.603774

Binding Affinity

  • Conformer 1: -6.3 Kcal/Mol
    Conformer 2: -5.8 Kcal/Mol
    Conformer 3: -5.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.6 Kcal/Mol