Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: HH57R)
& Ligand (ChEMBL ID: CHEMBL2448902)

GUID

https://w3id.org/psnpbind/variant/62/ligand/CHEMBL2448902

PDB ID

3utu

Variant Type

HH57R

Ligand ID (ChEMBL ID)

CHEMBL2448902

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
0.890909

Binding Affinity

  • Conformer 1: -7.7 Kcal/Mol
    Conformer 2: -7.2 Kcal/Mol
    Conformer 3: -7.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.1 Kcal/Mol