Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: EH146A)
& Ligand (ChEMBL ID: CHEMBL1740421)

GUID

https://w3id.org/psnpbind/variant/67/ligand/CHEMBL1740421

PDB ID

3utu

Variant Type

EH146A

Ligand ID (ChEMBL ID)

CHEMBL1740421

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
0.641026

Binding Affinity

  • Conformer 1: -9.2 Kcal/Mol
    Conformer 2: -7.9 Kcal/Mol
    Conformer 3: -7.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.5 Kcal/Mol