Protein-ligand Complex:
Protein (PDB ID: 1owh - Variant: AA101T)
& Ligand (ChEMBL ID: CHEMBL68502)

GUID

https://w3id.org/psnpbind/variant/130/ligand/CHEMBL68502

PDB ID

1owh

Variant Type

AA101T

Ligand ID (ChEMBL ID)

CHEMBL68502

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
0.73913

Binding Affinity

  • Conformer 1: -6.9 Kcal/Mol
    Conformer 2: -6.8 Kcal/Mol
    Conformer 3: -6.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.3 Kcal/Mol