Protein-ligand Complex:
Protein (PDB ID: 3b5r - Variant: TA877I)
& Ligand (ChEMBL ID: CHEMBL124511)

GUID

https://w3id.org/psnpbind/variant/478/ligand/CHEMBL124511

PDB ID

3b5r

Variant Type

TA877I

Ligand ID (ChEMBL ID)

CHEMBL124511

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
0.695312

Binding Affinity

  • Conformer 1: -8.1 Kcal/Mol
    Conformer 2: -7.4 Kcal/Mol
    Conformer 3: -7.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.3 Kcal/Mol