Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: VH213I)
& Ligand (ChEMBL ID: CHEMBL399062)

GUID

https://w3id.org/psnpbind/variant/79/ligand/CHEMBL399062

PDB ID

3utu

Variant Type

VH213I

Ligand ID (ChEMBL ID)

CHEMBL399062

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
0.6875

Binding Affinity

  • Conformer 1: -7.0 Kcal/Mol
    Conformer 2: -6.9 Kcal/Mol
    Conformer 3: -6.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.1 Kcal/Mol