Protein-ligand Complex:
Protein (PDB ID: 1owh - Variant: HA54P)
& Ligand (ChEMBL ID: CHEMBL3780940)

GUID

https://w3id.org/psnpbind/variant/126/ligand/CHEMBL3780940

PDB ID

1owh

Variant Type

HA54P

Ligand ID (ChEMBL ID)

CHEMBL3780940

Ligand Similarity* to the one in the experimentally obtained structure of the 1owh complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.61157

Binding Affinity

  • Conformer 1: -9.4 Kcal/Mol
    Conformer 2: -8.7 Kcal/Mol
    Conformer 3: -8.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.3 Kcal/Mol