Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: RH97W)
& Ligand (ChEMBL ID: CHEMBL180569)

GUID

https://w3id.org/psnpbind/variant/64/ligand/CHEMBL180569

PDB ID

3utu

Variant Type

RH97W

Ligand ID (ChEMBL ID)

CHEMBL180569

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
0.663551

Binding Affinity

  • Conformer 1: -16.4 Kcal/Mol
    Conformer 2: -16.4 Kcal/Mol
    Conformer 3: -16.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -16.0 Kcal/Mol