Protein-ligand Complex:
Protein (PDB ID: 1owh - Variant: AA236T)
& Ligand (ChEMBL ID: CHEMBL2362013)

GUID

https://w3id.org/psnpbind/variant/152/ligand/CHEMBL2362013

PDB ID

1owh

Variant Type

AA236T

Ligand ID (ChEMBL ID)

CHEMBL2362013

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
0.77193

Binding Affinity

  • Conformer 1: -6.2 Kcal/Mol
    Conformer 2: -6.0 Kcal/Mol
    Conformer 3: -6.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -5.8 Kcal/Mol