Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: CH191Y)
& Ligand (ChEMBL ID: CHEMBL382322)

GUID

https://w3id.org/psnpbind/variant/75/ligand/CHEMBL382322

PDB ID

3utu

Variant Type

CH191Y

Ligand ID (ChEMBL ID)

CHEMBL382322

Ligand Similarity* to the one in the experimentally obtained structure of the 3utu complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.617391

Binding Affinity

  • Conformer 1: -8.3 Kcal/Mol
    Conformer 2: -8.0 Kcal/Mol
    Conformer 3: -7.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.2 Kcal/Mol