Protein-ligand Complex:
Protein (PDB ID: 1owh - Variant: IA2S)
& Ligand (ChEMBL ID: CHEMBL533839)

GUID

https://w3id.org/psnpbind/variant/120/ligand/CHEMBL533839

PDB ID

1owh

Variant Type

IA2S

Ligand ID (ChEMBL ID)

CHEMBL533839

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
0.604938

Binding Affinity

  • Conformer 1: -7.3 Kcal/Mol
    Conformer 2: -7.1 Kcal/Mol
    Conformer 3: -6.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.4 Kcal/Mol