Protein-ligand Complex:
Protein (PDB ID: 4j21 - Variant: PA1034H)
& Ligand (ChEMBL ID: CHEMBL76544)

GUID

https://w3id.org/psnpbind/variant/680/ligand/CHEMBL76544

PDB ID

4j21

Variant Type

PA1034H

Ligand ID (ChEMBL ID)

CHEMBL76544

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
0.62931

Binding Affinity

  • Conformer 1: -7.8 Kcal/Mol
    Conformer 2: -7.3 Kcal/Mol
    Conformer 3: -6.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.7 Kcal/Mol