Protein-ligand Complex:
Protein (PDB ID: 3b5r - Variant: GA743E)
& Ligand (ChEMBL ID: CHEMBL124686)

GUID

https://w3id.org/psnpbind/variant/442/ligand/CHEMBL124686

PDB ID

3b5r

Variant Type

GA743E

Ligand ID (ChEMBL ID)

CHEMBL124686

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
0.630435

Binding Affinity

  • Conformer 1: -9.0 Kcal/Mol
    Conformer 2: -7.6 Kcal/Mol
    Conformer 3: -7.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.8 Kcal/Mol