Protein-ligand Complex:
Protein (PDB ID: 3b5r - Variant: NA705Y)
& Ligand (ChEMBL ID: CHEMBL126168)

GUID

https://w3id.org/psnpbind/variant/426/ligand/CHEMBL126168

PDB ID

3b5r

Variant Type

NA705Y

Ligand ID (ChEMBL ID)

CHEMBL126168

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
0.638889

Binding Affinity

  • Conformer 1: -8.7 Kcal/Mol
    Conformer 2: -8.0 Kcal/Mol
    Conformer 3: -7.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.3 Kcal/Mol