Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: GH216A)
& Ligand (ChEMBL ID: CHEMBL1181461)

GUID

https://w3id.org/psnpbind/variant/80/ligand/CHEMBL1181461

PDB ID

3utu

Variant Type

GH216A

Ligand ID (ChEMBL ID)

CHEMBL1181461

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: -9.1 Kcal/Mol
    Conformer 2: -8.8 Kcal/Mol
    Conformer 3: -8.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.7 Kcal/Mol