Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: YH228F)
& Ligand (ChEMBL ID: CHEMBL93681)

GUID

https://w3id.org/psnpbind/variant/86/ligand/CHEMBL93681

PDB ID

3utu

Variant Type

YH228F

Ligand ID (ChEMBL ID)

CHEMBL93681

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
0.613636

Binding Affinity

  • Conformer 1: -13.2 Kcal/Mol
    Conformer 2: -12.1 Kcal/Mol
    Conformer 3: -11.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -13.6 Kcal/Mol