Protein-ligand Complex:
Protein (PDB ID: 1owh - Variant: CA34S)
& Ligand (ChEMBL ID: CHEMBL2002036)

GUID

https://w3id.org/psnpbind/variant/123/ligand/CHEMBL2002036

PDB ID

1owh

Variant Type

CA34S

Ligand ID (ChEMBL ID)

CHEMBL2002036

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
0.580247

Binding Affinity

  • Conformer 1: -6.5 Kcal/Mol
    Conformer 2: -6.2 Kcal/Mol
    Conformer 3: -6.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.4 Kcal/Mol