Protein-ligand Complex:
Protein (PDB ID: 1owh - Variant: TA53A)
& Ligand (ChEMBL ID: CHEMBL178387)

GUID

https://w3id.org/psnpbind/variant/125/ligand/CHEMBL178387

PDB ID

1owh

Variant Type

TA53A

Ligand ID (ChEMBL ID)

CHEMBL178387

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
0.675

Binding Affinity

  • Conformer 1: -5.7 Kcal/Mol
    Conformer 2: -5.6 Kcal/Mol
    Conformer 3: -5.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.0 Kcal/Mol