Protein-ligand Complex:
Protein (PDB ID: 2y5h - Variant: GA197D)
& Ligand (ChEMBL ID: CHEMBL558238)

GUID

https://w3id.org/psnpbind/variant/106/ligand/CHEMBL558238

PDB ID

2y5h

Variant Type

GA197D

Ligand ID (ChEMBL ID)

CHEMBL558238

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
0.716981

Binding Affinity

  • Conformer 1: -4.3 Kcal/Mol
    Conformer 2: -4.2 Kcal/Mol
    Conformer 3: -4.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -4.7 Kcal/Mol