Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: GH219D)
& Ligand (ChEMBL ID: CHEMBL1896028)

GUID

https://w3id.org/psnpbind/variant/82/ligand/CHEMBL1896028

PDB ID

3utu

Variant Type

GH219D

Ligand ID (ChEMBL ID)

CHEMBL1896028

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
0.682635

Binding Affinity

  • Conformer 1: -9.7 Kcal/Mol
    Conformer 2: -9.3 Kcal/Mol
    Conformer 3: -9.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.9 Kcal/Mol