Protein-ligand Complex:
Protein (PDB ID: 3b5r - Variant: DA879Y)
& Ligand (ChEMBL ID: CHEMBL122200)

GUID

https://w3id.org/psnpbind/variant/480/ligand/CHEMBL122200

PDB ID

3b5r

Variant Type

DA879Y

Ligand ID (ChEMBL ID)

CHEMBL122200

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
0.625899

Binding Affinity

  • Conformer 1: -6.6 Kcal/Mol
    Conformer 2: -6.3 Kcal/Mol
    Conformer 3: -6.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.5 Kcal/Mol