Protein-ligand Complex:
Protein (PDB ID: 2weg - Variant: HA94Y)
& Ligand (ChEMBL ID: CHEMBL176530)

GUID

https://w3id.org/psnpbind/variant/160/ligand/CHEMBL176530

PDB ID

2weg

Variant Type

HA94Y

Ligand ID (ChEMBL ID)

CHEMBL176530

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
0.62963

Binding Affinity

  • Conformer 1: -4.5 Kcal/Mol
    Conformer 2: -4.5 Kcal/Mol
    Conformer 3: -4.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -4.8 Kcal/Mol