Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: TH172S)
& Ligand (ChEMBL ID: CHEMBL416682)

GUID

https://w3id.org/psnpbind/variant/68/ligand/CHEMBL416682

PDB ID

3utu

Variant Type

TH172S

Ligand ID (ChEMBL ID)

CHEMBL416682

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
0.675214

Binding Affinity

  • Conformer 1: -13.6 Kcal/Mol
    Conformer 2: -12.0 Kcal/Mol
    Conformer 3: -12.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -13.4 Kcal/Mol