Protein-ligand Complex:
Protein (PDB ID: 2y5h - Variant: VA213I)
& Ligand (ChEMBL ID: CHEMBL399332)

GUID

https://w3id.org/psnpbind/variant/110/ligand/CHEMBL399332

PDB ID

2y5h

Variant Type

VA213I

Ligand ID (ChEMBL ID)

CHEMBL399332

Ligand Similarity* to the one in the experimentally obtained structure of the 2y5h complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.65

Binding Affinity

  • Conformer 1: -11.1 Kcal/Mol
    Conformer 2: -9.8 Kcal/Mol
    Conformer 3: -9.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.0 Kcal/Mol