Protein-ligand Complex:
Protein (PDB ID: 4e5w - Variant: PA1044S)
& Ligand (ChEMBL ID: CHEMBL3704613)

GUID

https://w3id.org/psnpbind/variant/540/ligand/CHEMBL3704613

PDB ID

4e5w

Variant Type

PA1044S

Ligand ID (ChEMBL ID)

CHEMBL3704613

Ligand Similarity* to the one in the experimentally obtained structure of the 4e5w complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.625

Binding Affinity

  • Conformer 1: -8.0 Kcal/Mol
    Conformer 2: -7.1 Kcal/Mol
    Conformer 3: -7.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.7 Kcal/Mol