Protein-ligand Complex:
Protein (PDB ID: 4m0y - Variant: VA377A)
& Ligand (ChEMBL ID: CHEMBL3437900)

GUID

https://w3id.org/psnpbind/variant/653/ligand/CHEMBL3437900

PDB ID

4m0y

Variant Type

VA377A

Ligand ID (ChEMBL ID)

CHEMBL3437900

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
0.647059

Binding Affinity

  • Conformer 1: -6.9 Kcal/Mol
    Conformer 2: -6.7 Kcal/Mol
    Conformer 3: -6.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.2 Kcal/Mol