Protein-ligand Complex:
Protein (PDB ID: 1owh - Variant: VA243I)
& Ligand (ChEMBL ID: CHEMBL1346215)

GUID

https://w3id.org/psnpbind/variant/155/ligand/CHEMBL1346215

PDB ID

1owh

Variant Type

VA243I

Ligand ID (ChEMBL ID)

CHEMBL1346215

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
0.632911

Binding Affinity

  • Conformer 1: -8.8 Kcal/Mol
    Conformer 2: -8.7 Kcal/Mol
    Conformer 3: -8.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.9 Kcal/Mol