Protein-ligand Complex:
Protein (PDB ID: 1owh - Variant: CA235S)
& Ligand (ChEMBL ID: CHEMBL1407779)

GUID

https://w3id.org/psnpbind/variant/151/ligand/CHEMBL1407779

PDB ID

1owh

Variant Type

CA235S

Ligand ID (ChEMBL ID)

CHEMBL1407779

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
0.685714

Binding Affinity

  • Conformer 1: -7.9 Kcal/Mol
    Conformer 2: -7.8 Kcal/Mol
    Conformer 3: -7.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.0 Kcal/Mol