Protein-ligand Complex:
Protein (PDB ID: 3b5r - Variant: CA784Y)
& Ligand (ChEMBL ID: CHEMBL175335)

GUID

https://w3id.org/psnpbind/variant/468/ligand/CHEMBL175335

PDB ID

3b5r

Variant Type

CA784Y

Ligand ID (ChEMBL ID)

CHEMBL175335

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
0.753623

Binding Affinity

  • Conformer 1: -10.7 Kcal/Mol
    Conformer 2: -9.4 Kcal/Mol
    Conformer 3: -8.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.1 Kcal/Mol