Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: CH191S)
& Ligand (ChEMBL ID: CHEMBL435509)

GUID

https://w3id.org/psnpbind/variant/76/ligand/CHEMBL435509

PDB ID

3utu

Variant Type

CH191S

Ligand ID (ChEMBL ID)

CHEMBL435509

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
0.636364

Binding Affinity

  • Conformer 1: -13.8 Kcal/Mol
    Conformer 2: -13.6 Kcal/Mol
    Conformer 3: -13.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -14.4 Kcal/Mol