Protein-ligand Complex:
Protein (PDB ID: 3u9q - Variant: HA466P)
& Ligand (ChEMBL ID: CHEMBL2042802)

GUID

https://w3id.org/psnpbind/variant/568/ligand/CHEMBL2042802

PDB ID

3u9q

Variant Type

HA466P

Ligand ID (ChEMBL ID)

CHEMBL2042802

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
0.986111

Binding Affinity

  • Conformer 1: -7.6 Kcal/Mol
    Conformer 2: -7.3 Kcal/Mol
    Conformer 3: -7.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.4 Kcal/Mol