Protein-ligand Complex:
Protein (PDB ID: 5a7b - Variant: PA223H)
& Ligand (ChEMBL ID: CHEMBL582218)

GUID

https://w3id.org/psnpbind/variant/357/ligand/CHEMBL582218

PDB ID

5a7b

Variant Type

PA223H

Ligand ID (ChEMBL ID)

CHEMBL582218

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
0.608

Binding Affinity

  • Conformer 1: -4.3 Kcal/Mol
    Conformer 2: -4.3 Kcal/Mol
    Conformer 3: -4.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -4.0 Kcal/Mol