Protein-ligand Complex:
Protein (PDB ID: 3u9q - Variant: GA361S)
& Ligand (ChEMBL ID: CHEMBL4078197)

GUID

https://w3id.org/psnpbind/variant/563/ligand/CHEMBL4078197

PDB ID

3u9q

Variant Type

GA361S

Ligand ID (ChEMBL ID)

CHEMBL4078197

Ligand Similarity* to the one in the experimentally obtained structure of the 3u9q complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.61165

Binding Affinity

  • Conformer 1: -4.6 Kcal/Mol
    Conformer 2: -4.5 Kcal/Mol
    Conformer 3: -3.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -3.6 Kcal/Mol