Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: YH228F)
& Ligand (ChEMBL ID: CHEMBL431461)

GUID

https://w3id.org/psnpbind/variant/86/ligand/CHEMBL431461

PDB ID

3utu

Variant Type

YH228F

Ligand ID (ChEMBL ID)

CHEMBL431461

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
0.605263

Binding Affinity

  • Conformer 1: -12.3 Kcal/Mol
    Conformer 2: -11.1 Kcal/Mol
    Conformer 3: -11.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.9 Kcal/Mol