Protein-ligand Complex:
Protein (PDB ID: 3b5r - Variant: MA742I)
& Ligand (ChEMBL ID: CHEMBL123789)

GUID

https://w3id.org/psnpbind/variant/440/ligand/CHEMBL123789

PDB ID

3b5r

Variant Type

MA742I

Ligand ID (ChEMBL ID)

CHEMBL123789

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
0.643357

Binding Affinity

  • Conformer 1: -9.3 Kcal/Mol
    Conformer 2: -9.2 Kcal/Mol
    Conformer 3: -8.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.0 Kcal/Mol