Protein-ligand Complex:
Protein (PDB ID: 1owh - Variant: IA2T)
& Ligand (ChEMBL ID: CHEMBL181595)

GUID

https://w3id.org/psnpbind/variant/119/ligand/CHEMBL181595

PDB ID

1owh

Variant Type

IA2T

Ligand ID (ChEMBL ID)

CHEMBL181595

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
0.616162

Binding Affinity

  • Conformer 1: -7.9 Kcal/Mol
    Conformer 2: -7.8 Kcal/Mol
    Conformer 3: -7.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.4 Kcal/Mol