Protein-ligand Complex:
Protein (PDB ID: 1owh - Variant: AA101T)
& Ligand (ChEMBL ID: CHEMBL112687)

GUID

https://w3id.org/psnpbind/variant/130/ligand/CHEMBL112687

PDB ID

1owh

Variant Type

AA101T

Ligand ID (ChEMBL ID)

CHEMBL112687

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
0.693548

Binding Affinity

  • Conformer 1: -5.9 Kcal/Mol
    Conformer 2: -5.2 Kcal/Mol
    Conformer 3: -5.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.1 Kcal/Mol