Protein-ligand Complex:
Protein (PDB ID: 1owh - Variant: IA2F)
& Ligand (ChEMBL ID: CHEMBL3680500)

GUID

https://w3id.org/psnpbind/variant/121/ligand/CHEMBL3680500

PDB ID

1owh

Variant Type

IA2F

Ligand ID (ChEMBL ID)

CHEMBL3680500

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
0.604839

Binding Affinity

  • Conformer 1: -8.8 Kcal/Mol
    Conformer 2: -8.5 Kcal/Mol
    Conformer 3: -8.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.3 Kcal/Mol