Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: GH196E)
& Ligand (ChEMBL ID: CHEMBL140663)

GUID

https://w3id.org/psnpbind/variant/78/ligand/CHEMBL140663

PDB ID

3utu

Variant Type

GH196E

Ligand ID (ChEMBL ID)

CHEMBL140663

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
0.621622

Binding Affinity

  • Conformer 1: -7.6 Kcal/Mol
    Conformer 2: -7.3 Kcal/Mol
    Conformer 3: -6.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.1 Kcal/Mol