Protein-ligand Complex:
Protein (PDB ID: 1owh - Variant: IA57V)
& Ligand (ChEMBL ID: CHEMBL500597)

GUID

https://w3id.org/psnpbind/variant/129/ligand/CHEMBL500597

PDB ID

1owh

Variant Type

IA57V

Ligand ID (ChEMBL ID)

CHEMBL500597

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
0.615385

Binding Affinity

  • Conformer 1: -5.0 Kcal/Mol
    Conformer 2: -4.9 Kcal/Mol
    Conformer 3: -4.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -4.9 Kcal/Mol