Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: GH193S)
& Ligand (ChEMBL ID: CHEMBL171045)

GUID

https://w3id.org/psnpbind/variant/77/ligand/CHEMBL171045

PDB ID

3utu

Variant Type

GH193S

Ligand ID (ChEMBL ID)

CHEMBL171045

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
0.965517

Binding Affinity

  • Conformer 1: -7.9 Kcal/Mol
    Conformer 2: -7.8 Kcal/Mol
    Conformer 3: -7.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.4 Kcal/Mol