Protein-ligand Complex:
Protein (PDB ID: 2y5h - Variant: GA216A)
& Ligand (ChEMBL ID: CHEMBL1529431)

GUID

https://w3id.org/psnpbind/variant/111/ligand/CHEMBL1529431

PDB ID

2y5h

Variant Type

GA216A

Ligand ID (ChEMBL ID)

CHEMBL1529431

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
0.606897

Binding Affinity

  • Conformer 1: -6.9 Kcal/Mol
    Conformer 2: -6.8 Kcal/Mol
    Conformer 3: -6.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.2 Kcal/Mol