Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: TH172S)
& Ligand (ChEMBL ID: CHEMBL1559059)

GUID

https://w3id.org/psnpbind/variant/68/ligand/CHEMBL1559059

PDB ID

3utu

Variant Type

TH172S

Ligand ID (ChEMBL ID)

CHEMBL1559059

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
0.699029

Binding Affinity

  • Conformer 1: -10.2 Kcal/Mol
    Conformer 2: -9.7 Kcal/Mol
    Conformer 3: -9.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -11.1 Kcal/Mol