Protein-ligand Complex:
Protein (PDB ID: 3u9q - Variant: HA466P)
& Ligand (ChEMBL ID: CHEMBL3782017)

GUID

https://w3id.org/psnpbind/variant/568/ligand/CHEMBL3782017

PDB ID

3u9q

Variant Type

HA466P

Ligand ID (ChEMBL ID)

CHEMBL3782017

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
0.8

Binding Affinity

  • Conformer 1: -5.3 Kcal/Mol
    Conformer 2: -5.1 Kcal/Mol
    Conformer 3: -5.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.1 Kcal/Mol