Protein-ligand Complex:
Protein (PDB ID: 4m0y - Variant: HA378R)
& Ligand (ChEMBL ID: CHEMBL3426302)

GUID

https://w3id.org/psnpbind/variant/654/ligand/CHEMBL3426302

PDB ID

4m0y

Variant Type

HA378R

Ligand ID (ChEMBL ID)

CHEMBL3426302

Ligand Similarity* to the one in the experimentally obtained structure of the 4m0y complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.791667

Binding Affinity

  • Conformer 1: -8.5 Kcal/Mol
    Conformer 2: -8.4 Kcal/Mol
    Conformer 3: -8.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.7 Kcal/Mol