Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: VH138A)
& Ligand (ChEMBL ID: CHEMBL81291)

GUID

https://w3id.org/psnpbind/variant/66/ligand/CHEMBL81291

PDB ID

3utu

Variant Type

VH138A

Ligand ID (ChEMBL ID)

CHEMBL81291

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
0.631841

Binding Affinity

  • Conformer 1: -9.4 Kcal/Mol
    Conformer 2: -9.3 Kcal/Mol
    Conformer 3: -9.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.0 Kcal/Mol