Protein-ligand Complex:
Protein (PDB ID: 2weg - Variant: HA122Y)
& Ligand (ChEMBL ID: CHEMBL3138174)

GUID

https://w3id.org/psnpbind/variant/166/ligand/CHEMBL3138174

PDB ID

2weg

Variant Type

HA122Y

Ligand ID (ChEMBL ID)

CHEMBL3138174

Ligand Similarity* to the one in the experimentally obtained structure of the 2weg complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.76087

Binding Affinity

  • Conformer 1: -9.3 Kcal/Mol
    Conformer 2: -8.7 Kcal/Mol
    Conformer 3: -8.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.9 Kcal/Mol