Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: CH191Y)
& Ligand (ChEMBL ID: CHEMBL180958)

GUID

https://w3id.org/psnpbind/variant/75/ligand/CHEMBL180958

PDB ID

3utu

Variant Type

CH191Y

Ligand ID (ChEMBL ID)

CHEMBL180958

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
0.648649

Binding Affinity

  • Conformer 1: -16.7 Kcal/Mol
    Conformer 2: -16.7 Kcal/Mol
    Conformer 3: -16.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -17.2 Kcal/Mol