Protein-ligand Complex:
Protein (PDB ID: 3b5r - Variant: MA749I)
& Ligand (ChEMBL ID: CHEMBL176719)

GUID

https://w3id.org/psnpbind/variant/451/ligand/CHEMBL176719

PDB ID

3b5r

Variant Type

MA749I

Ligand ID (ChEMBL ID)

CHEMBL176719

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
0.634483

Binding Affinity

  • Conformer 1: -7.7 Kcal/Mol
    Conformer 2: -7.4 Kcal/Mol
    Conformer 3: -6.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.2 Kcal/Mol