Protein-ligand Complex:
Protein (PDB ID: 4gr0 - Variant: HA172Q)
& Ligand (ChEMBL ID: CHEMBL3675563)

GUID

https://w3id.org/psnpbind/variant/611/ligand/CHEMBL3675563

PDB ID

4gr0

Variant Type

HA172Q

Ligand ID (ChEMBL ID)

CHEMBL3675563

Ligand Similarity* to the one in the experimentally obtained structure of the 4gr0 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.645669

Binding Affinity

  • Conformer 1: -10.4 Kcal/Mol
    Conformer 2: -10.3 Kcal/Mol
    Conformer 3: -9.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.7 Kcal/Mol