Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: RH173Q)
& Ligand (ChEMBL ID: CHEMBL1190954)

GUID

https://w3id.org/psnpbind/variant/69/ligand/CHEMBL1190954

PDB ID

3utu

Variant Type

RH173Q

Ligand ID (ChEMBL ID)

CHEMBL1190954

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
0.616822

Binding Affinity

  • Conformer 1: -6.1 Kcal/Mol
    Conformer 2: -5.9 Kcal/Mol
    Conformer 3: -5.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.2 Kcal/Mol