Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: CH191S)
& Ligand (ChEMBL ID: CHEMBL509307)

GUID

https://w3id.org/psnpbind/variant/76/ligand/CHEMBL509307

PDB ID

3utu

Variant Type

CH191S

Ligand ID (ChEMBL ID)

CHEMBL509307

Ligand Similarity* to the one in the experimentally obtained structure of the 3utu complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.6875

Binding Affinity

  • Conformer 1: -9.7 Kcal/Mol
    Conformer 2: -9.7 Kcal/Mol
    Conformer 3: -9.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -12.2 Kcal/Mol