Protein-ligand Complex:
Protein (PDB ID: 5a7b - Variant: PA222Q)
& Ligand (ChEMBL ID: CHEMBL546744)

GUID

https://w3id.org/psnpbind/variant/354/ligand/CHEMBL546744

PDB ID

5a7b

Variant Type

PA222Q

Ligand ID (ChEMBL ID)

CHEMBL546744

Ligand Similarity* to the one in the experimentally obtained structure of the 5a7b complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.708333

Binding Affinity

  • Conformer 1: -5.7 Kcal/Mol
    Conformer 2: -5.6 Kcal/Mol
    Conformer 3: -5.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.1 Kcal/Mol