Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: GH219D)
& Ligand (ChEMBL ID: CHEMBL431461)

GUID

https://w3id.org/psnpbind/variant/82/ligand/CHEMBL431461

PDB ID

3utu

Variant Type

GH219D

Ligand ID (ChEMBL ID)

CHEMBL431461

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
0.605263

Binding Affinity

  • Conformer 1: -11.6 Kcal/Mol
    Conformer 2: -11.4 Kcal/Mol
    Conformer 3: -11.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.9 Kcal/Mol