Protein-ligand Complex:
Protein (PDB ID: 1owh - Variant: GA212E)
& Ligand (ChEMBL ID: CHEMBL3186946)

GUID

https://w3id.org/psnpbind/variant/144/ligand/CHEMBL3186946

PDB ID

1owh

Variant Type

GA212E

Ligand ID (ChEMBL ID)

CHEMBL3186946

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
0.61039

Binding Affinity

  • Conformer 1: -8.3 Kcal/Mol
    Conformer 2: -8.2 Kcal/Mol
    Conformer 3: -7.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.5 Kcal/Mol