Protein-ligand Complex:
Protein (PDB ID: 1owh - Variant: AA198P)
& Ligand (ChEMBL ID: CHEMBL131837)

GUID

https://w3id.org/psnpbind/variant/138/ligand/CHEMBL131837

PDB ID

1owh

Variant Type

AA198P

Ligand ID (ChEMBL ID)

CHEMBL131837

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
0.642857

Binding Affinity

  • Conformer 1: -5.7 Kcal/Mol
    Conformer 2: -5.6 Kcal/Mol
    Conformer 3: -5.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.1 Kcal/Mol