Protein-ligand Complex:
Protein (PDB ID: 1owh - Variant: CA34S)
& Ligand (ChEMBL ID: CHEMBL557268)

GUID

https://w3id.org/psnpbind/variant/123/ligand/CHEMBL557268

PDB ID

1owh

Variant Type

CA34S

Ligand ID (ChEMBL ID)

CHEMBL557268

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
0.680556

Binding Affinity

  • Conformer 1: -9.2 Kcal/Mol
    Conformer 2: -9.0 Kcal/Mol
    Conformer 3: -8.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.9 Kcal/Mol