Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: EH217D)
& Ligand (ChEMBL ID: CHEMBL85516)

GUID

https://w3id.org/psnpbind/variant/81/ligand/CHEMBL85516

PDB ID

3utu

Variant Type

EH217D

Ligand ID (ChEMBL ID)

CHEMBL85516

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
0.651163

Binding Affinity

  • Conformer 1: -7.7 Kcal/Mol
    Conformer 2: -6.9 Kcal/Mol
    Conformer 3: -6.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.0 Kcal/Mol