Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: GH226V)
& Ligand (ChEMBL ID: CHEMBL439499)

GUID

https://w3id.org/psnpbind/variant/85/ligand/CHEMBL439499

PDB ID

3utu

Variant Type

GH226V

Ligand ID (ChEMBL ID)

CHEMBL439499

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
0.720721

Binding Affinity

  • Conformer 1: -12.0 Kcal/Mol
    Conformer 2: -11.7 Kcal/Mol
    Conformer 3: -11.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -12.3 Kcal/Mol