Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: HH57R)
& Ligand (ChEMBL ID: CHEMBL3526465)

GUID

https://w3id.org/psnpbind/variant/62/ligand/CHEMBL3526465

PDB ID

3utu

Variant Type

HH57R

Ligand ID (ChEMBL ID)

CHEMBL3526465

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
0.821429

Binding Affinity

  • Conformer 1: -7.2 Kcal/Mol
    Conformer 2: -7.1 Kcal/Mol
    Conformer 3: -6.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.3 Kcal/Mol