Protein-ligand Complex:
Protein (PDB ID: 4m0y - Variant: DA445E)
& Ligand (ChEMBL ID: CHEMBL3457708)

GUID

https://w3id.org/psnpbind/variant/667/ligand/CHEMBL3457708

PDB ID

4m0y

Variant Type

DA445E

Ligand ID (ChEMBL ID)

CHEMBL3457708

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
0.618056

Binding Affinity

  • Conformer 1: -5.9 Kcal/Mol
    Conformer 2: -5.9 Kcal/Mol
    Conformer 3: -5.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.7 Kcal/Mol