Protein-ligand Complex:
Protein (PDB ID: 1owh - Variant: CA34Y)
& Ligand (ChEMBL ID: CHEMBL3685238)

GUID

https://w3id.org/psnpbind/variant/124/ligand/CHEMBL3685238

PDB ID

1owh

Variant Type

CA34Y

Ligand ID (ChEMBL ID)

CHEMBL3685238

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
0.646018

Binding Affinity

  • Conformer 1: -8.6 Kcal/Mol
    Conformer 2: -8.3 Kcal/Mol
    Conformer 3: -8.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.2 Kcal/Mol