Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: CH191Y)
& Ligand (ChEMBL ID: CHEMBL2262980)

GUID

https://w3id.org/psnpbind/variant/75/ligand/CHEMBL2262980

PDB ID

3utu

Variant Type

CH191Y

Ligand ID (ChEMBL ID)

CHEMBL2262980

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
0.642857

Binding Affinity

  • Conformer 1: -9.9 Kcal/Mol
    Conformer 2: -9.7 Kcal/Mol
    Conformer 3: -9.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.1 Kcal/Mol