Protein-ligand Complex:
Protein (PDB ID: 3u9q - Variant: HA466Y)
& Ligand (ChEMBL ID: CHEMBL199081)

GUID

https://w3id.org/psnpbind/variant/567/ligand/CHEMBL199081

PDB ID

3u9q

Variant Type

HA466Y

Ligand ID (ChEMBL ID)

CHEMBL199081

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
0.675

Binding Affinity

  • Conformer 1: -7.1 Kcal/Mol
    Conformer 2: -6.6 Kcal/Mol
    Conformer 3: -6.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.9 Kcal/Mol