Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: GH193S)
& Ligand (ChEMBL ID: CHEMBL1304649)

GUID

https://w3id.org/psnpbind/variant/77/ligand/CHEMBL1304649

PDB ID

3utu

Variant Type

GH193S

Ligand ID (ChEMBL ID)

CHEMBL1304649

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
0.619048

Binding Affinity

  • Conformer 1: -8.7 Kcal/Mol
    Conformer 2: -8.1 Kcal/Mol
    Conformer 3: -8.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -11.0 Kcal/Mol