Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: DH222Y)
& Ligand (ChEMBL ID: CHEMBL1902531)

GUID

https://w3id.org/psnpbind/variant/84/ligand/CHEMBL1902531

PDB ID

3utu

Variant Type

DH222Y

Ligand ID (ChEMBL ID)

CHEMBL1902531

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
0.691729

Binding Affinity

  • Conformer 1: -11.9 Kcal/Mol
    Conformer 2: -11.8 Kcal/Mol
    Conformer 3: -11.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -12.7 Kcal/Mol