Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: RH175L)
& Ligand (ChEMBL ID: CHEMBL421041)

GUID

https://w3id.org/psnpbind/variant/71/ligand/CHEMBL421041

PDB ID

3utu

Variant Type

RH175L

Ligand ID (ChEMBL ID)

CHEMBL421041

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
0.604478

Binding Affinity

  • Conformer 1: -9.7 Kcal/Mol
    Conformer 2: -9.4 Kcal/Mol
    Conformer 3: -9.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.0 Kcal/Mol