Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: DH221E)
& Ligand (ChEMBL ID: CHEMBL555071)

GUID

https://w3id.org/psnpbind/variant/83/ligand/CHEMBL555071

PDB ID

3utu

Variant Type

DH221E

Ligand ID (ChEMBL ID)

CHEMBL555071

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
0.641509

Binding Affinity

  • Conformer 1: -14.3 Kcal/Mol
    Conformer 2: -14.2 Kcal/Mol
    Conformer 3: -13.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -15.0 Kcal/Mol