Protein-ligand Complex:
Protein (PDB ID: 4jia - Variant: PA933Q)
& Ligand (ChEMBL ID: CHEMBL2141541)

GUID

https://w3id.org/psnpbind/variant/31/ligand/CHEMBL2141541

PDB ID

4jia

Variant Type

PA933Q

Ligand ID (ChEMBL ID)

CHEMBL2141541

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


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.64

Binding Affinity

  • Conformer 1: -3.9 Kcal/Mol
    Conformer 2: -3.9 Kcal/Mol
    Conformer 3: -3.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -4.0 Kcal/Mol