Protein-ligand Complex:
Protein (PDB ID: 4m0y - Variant: HA378N)
& Ligand (ChEMBL ID: CHEMBL411503)

GUID

https://w3id.org/psnpbind/variant/655/ligand/CHEMBL411503

PDB ID

4m0y

Variant Type

HA378N

Ligand ID (ChEMBL ID)

CHEMBL411503

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
0.816327

Binding Affinity

  • Conformer 1: -7.7 Kcal/Mol
    Conformer 2: -7.6 Kcal/Mol
    Conformer 3: -7.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.4 Kcal/Mol