Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: EH146A)
& Ligand (ChEMBL ID: CHEMBL1644358)

GUID

https://w3id.org/psnpbind/variant/67/ligand/CHEMBL1644358

PDB ID

3utu

Variant Type

EH146A

Ligand ID (ChEMBL ID)

CHEMBL1644358

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
0.675

Binding Affinity

  • Conformer 1: -9.0 Kcal/Mol
    Conformer 2: -8.4 Kcal/Mol
    Conformer 3: -8.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.5 Kcal/Mol