Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: YH228F)
& Ligand (ChEMBL ID: CHEMBL86114)

GUID

https://w3id.org/psnpbind/variant/86/ligand/CHEMBL86114

PDB ID

3utu

Variant Type

YH228F

Ligand ID (ChEMBL ID)

CHEMBL86114

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
0.639344

Binding Affinity

  • Conformer 1: -13.7 Kcal/Mol
    Conformer 2: -13.0 Kcal/Mol
    Conformer 3: -12.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -13.3 Kcal/Mol