Protein-ligand Complex:
Protein (PDB ID: 3b5r - Variant: GA743V)
& Ligand (ChEMBL ID: CHEMBL1343749)

GUID

https://w3id.org/psnpbind/variant/441/ligand/CHEMBL1343749

PDB ID

3b5r

Variant Type

GA743V

Ligand ID (ChEMBL ID)

CHEMBL1343749

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
0.784615

Binding Affinity

  • Conformer 1: -10.8 Kcal/Mol
    Conformer 2: -10.7 Kcal/Mol
    Conformer 3: -10.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.6 Kcal/Mol