Protein-ligand Complex:
Protein (PDB ID: 5a7b - Variant: PA223L)
& Ligand (ChEMBL ID: CHEMBL42550)

GUID

https://w3id.org/psnpbind/variant/356/ligand/CHEMBL42550

PDB ID

5a7b

Variant Type

PA223L

Ligand ID (ChEMBL ID)

CHEMBL42550

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
0.65

Binding Affinity

  • Conformer 1: -6.7 Kcal/Mol
    Conformer 2: -6.3 Kcal/Mol
    Conformer 3: -5.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.4 Kcal/Mol