Protein-ligand Complex:
Protein (PDB ID: 3b5r - Variant: VA746M)
& Ligand (ChEMBL ID: CHEMBL491)

GUID

https://w3id.org/psnpbind/variant/446/ligand/CHEMBL491

PDB ID

3b5r

Variant Type

VA746M

Ligand ID (ChEMBL ID)

CHEMBL491

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
0.633929

Binding Affinity

  • Conformer 1: -7.9 Kcal/Mol
    Conformer 2: -7.8 Kcal/Mol
    Conformer 3: -7.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.8 Kcal/Mol