Protein-ligand Complex:
Protein (PDB ID: 4m0y - Variant: QA420K)
& Ligand (ChEMBL ID: CHEMBL3426309)

GUID

https://w3id.org/psnpbind/variant/658/ligand/CHEMBL3426309

PDB ID

4m0y

Variant Type

QA420K

Ligand ID (ChEMBL ID)

CHEMBL3426309

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
1

Binding Affinity

  • Conformer 1: -8.7 Kcal/Mol
    Conformer 2: -8.5 Kcal/Mol
    Conformer 3: -8.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.0 Kcal/Mol