Protein-ligand Complex:
Protein (PDB ID: 3b5r - Variant: QA902R)
& Ligand (ChEMBL ID: CHEMBL175275)

GUID

https://w3id.org/psnpbind/variant/493/ligand/CHEMBL175275

PDB ID

3b5r

Variant Type

QA902R

Ligand ID (ChEMBL ID)

CHEMBL175275

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
0.78626

Binding Affinity

  • Conformer 1: -9.2 Kcal/Mol
    Conformer 2: -8.6 Kcal/Mol
    Conformer 3: -7.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.7 Kcal/Mol