Protein-ligand Complex:
Protein (PDB ID: 4dli - Variant: PA191S)
& Ligand (ChEMBL ID: CHEMBL1300597)

GUID

https://w3id.org/psnpbind/variant/670/ligand/CHEMBL1300597

PDB ID

4dli

Variant Type

PA191S

Ligand ID (ChEMBL ID)

CHEMBL1300597

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
0.745455

Binding Affinity

  • Conformer 1: -6.6 Kcal/Mol
    Conformer 2: -6.5 Kcal/Mol
    Conformer 3: -6.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.1 Kcal/Mol