Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: GH226V)
& Ligand (ChEMBL ID: CHEMBL3561645)

GUID

https://w3id.org/psnpbind/variant/85/ligand/CHEMBL3561645

PDB ID

3utu

Variant Type

GH226V

Ligand ID (ChEMBL ID)

CHEMBL3561645

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
0.606061

Binding Affinity

  • Conformer 1: -5.7 Kcal/Mol
    Conformer 2: -5.5 Kcal/Mol
    Conformer 3: -5.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -5.7 Kcal/Mol