Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: GH193S)
& Ligand (ChEMBL ID: CHEMBL1623841)

GUID

https://w3id.org/psnpbind/variant/77/ligand/CHEMBL1623841

PDB ID

3utu

Variant Type

GH193S

Ligand ID (ChEMBL ID)

CHEMBL1623841

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
0.661765

Binding Affinity

  • Conformer 1: -9.7 Kcal/Mol
    Conformer 2: -9.6 Kcal/Mol
    Conformer 3: -9.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.0 Kcal/Mol