Protein-ligand Complex:
Protein (PDB ID: 1owh - Variant: AA101T)
& Ligand (ChEMBL ID: CHEMBL90100)

GUID

https://w3id.org/psnpbind/variant/130/ligand/CHEMBL90100

PDB ID

1owh

Variant Type

AA101T

Ligand ID (ChEMBL ID)

CHEMBL90100

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
0.652174

Binding Affinity

  • Conformer 1: -4.6 Kcal/Mol
    Conformer 2: -4.5 Kcal/Mol
    Conformer 3: -4.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -4.8 Kcal/Mol