Protein-ligand Complex:
Protein (PDB ID: 3b5r - Variant: PA904H)
& Ligand (ChEMBL ID: CHEMBL3272527)

GUID

https://w3id.org/psnpbind/variant/495/ligand/CHEMBL3272527

PDB ID

3b5r

Variant Type

PA904H

Ligand ID (ChEMBL ID)

CHEMBL3272527

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
0.616

Binding Affinity

  • Conformer 1: -6.7 Kcal/Mol
    Conformer 2: -6.6 Kcal/Mol
    Conformer 3: -6.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.4 Kcal/Mol