Protein-ligand Complex:
Protein (PDB ID: 1owh - Variant: CA34Y)
& Ligand (ChEMBL ID: CHEMBL3290121)

GUID

https://w3id.org/psnpbind/variant/124/ligand/CHEMBL3290121

PDB ID

1owh

Variant Type

CA34Y

Ligand ID (ChEMBL ID)

CHEMBL3290121

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
0.629032

Binding Affinity

  • Conformer 1: -9.2 Kcal/Mol
    Conformer 2: -8.9 Kcal/Mol
    Conformer 3: -8.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.3 Kcal/Mol