Protein-ligand Complex:
Protein (PDB ID: 3b5r - Variant: MA745I)
& Ligand (ChEMBL ID: CHEMBL63560)

GUID

https://w3id.org/psnpbind/variant/444/ligand/CHEMBL63560

PDB ID

3b5r

Variant Type

MA745I

Ligand ID (ChEMBL ID)

CHEMBL63560

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
1

Binding Affinity

  • Conformer 1: -8.9 Kcal/Mol
    Conformer 2: -8.7 Kcal/Mol
    Conformer 3: -8.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.2 Kcal/Mol