Protein-ligand Complex:
Protein (PDB ID: 3b5r - Variant: AA896T)
& Ligand (ChEMBL ID: CHEMBL125235)

GUID

https://w3id.org/psnpbind/variant/489/ligand/CHEMBL125235

PDB ID

3b5r

Variant Type

AA896T

Ligand ID (ChEMBL ID)

CHEMBL125235

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
0.921739

Binding Affinity

  • Conformer 1: -9.0 Kcal/Mol
    Conformer 2: -8.8 Kcal/Mol
    Conformer 3: -8.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.3 Kcal/Mol