Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: RH97Q)
& Ligand (ChEMBL ID: CHEMBL180462)

GUID

https://w3id.org/psnpbind/variant/63/ligand/CHEMBL180462

PDB ID

3utu

Variant Type

RH97Q

Ligand ID (ChEMBL ID)

CHEMBL180462

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
0.622642

Binding Affinity

  • Conformer 1: -15.5 Kcal/Mol
    Conformer 2: -15.3 Kcal/Mol
    Conformer 3: -15.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -14.9 Kcal/Mol