Protein-ligand Complex:
Protein (PDB ID: 2y5h - Variant: GA218C)
& Ligand (ChEMBL ID: CHEMBL555494)

GUID

https://w3id.org/psnpbind/variant/112/ligand/CHEMBL555494

PDB ID

2y5h

Variant Type

GA218C

Ligand ID (ChEMBL ID)

CHEMBL555494

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
0.652941

Binding Affinity

  • Conformer 1: -4.7 Kcal/Mol
    Conformer 2: -4.5 Kcal/Mol
    Conformer 3: -4.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -4.7 Kcal/Mol