Protein-ligand Complex:
Protein (PDB ID: 2y5h - Variant: GA218C)
& Ligand (ChEMBL ID: CHEMBL179410)

GUID

https://w3id.org/psnpbind/variant/112/ligand/CHEMBL179410

PDB ID

2y5h

Variant Type

GA218C

Ligand ID (ChEMBL ID)

CHEMBL179410

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
0.848889

Binding Affinity

  • Conformer 1: -10.8 Kcal/Mol
    Conformer 2: -10.3 Kcal/Mol
    Conformer 3: -9.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.6 Kcal/Mol