Protein-ligand Complex:
Protein (PDB ID: 4dli - Variant: PA191S)
& Ligand (ChEMBL ID: CHEMBL42565)

GUID

https://w3id.org/psnpbind/variant/670/ligand/CHEMBL42565

PDB ID

4dli

Variant Type

PA191S

Ligand ID (ChEMBL ID)

CHEMBL42565

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


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.653061

Binding Affinity

  • Conformer 1: -6.5 Kcal/Mol
    Conformer 2: -6.3 Kcal/Mol
    Conformer 3: -6.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -5.3 Kcal/Mol