Protein-ligand Complex:
Protein (PDB ID: 4j21 - Variant: PA1034S)
& Ligand (ChEMBL ID: CHEMBL500721)

GUID

https://w3id.org/psnpbind/variant/681/ligand/CHEMBL500721

PDB ID

4j21

Variant Type

PA1034S

Ligand ID (ChEMBL ID)

CHEMBL500721

Ligand Similarity* to the one in the experimentally obtained structure of the 4j21 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.677083

Binding Affinity

  • Conformer 1: -9.2 Kcal/Mol
    Conformer 2: -9.1 Kcal/Mol
    Conformer 3: -9.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.8 Kcal/Mol