Protein-ligand Complex:
Protein (PDB ID: 4m0y - Variant: DA445E)
& Ligand (ChEMBL ID: CHEMBL259287)

GUID

https://w3id.org/psnpbind/variant/667/ligand/CHEMBL259287

PDB ID

4m0y

Variant Type

DA445E

Ligand ID (ChEMBL ID)

CHEMBL259287

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
0.705882

Binding Affinity

  • Conformer 1: -7.7 Kcal/Mol
    Conformer 2: -7.0 Kcal/Mol
    Conformer 3: -6.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.1 Kcal/Mol