Protein-ligand Complex:
Protein (PDB ID: 2y5h - Variant: VA213I)
& Ligand (ChEMBL ID: CHEMBL226669)

GUID

https://w3id.org/psnpbind/variant/110/ligand/CHEMBL226669

PDB ID

2y5h

Variant Type

VA213I

Ligand ID (ChEMBL ID)

CHEMBL226669

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
0.751969

Binding Affinity

  • Conformer 1: -7.6 Kcal/Mol
    Conformer 2: -7.3 Kcal/Mol
    Conformer 3: -7.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.7 Kcal/Mol