Protein-ligand Complex:
Protein (PDB ID: 2y5h - Variant: AA221T)
& Ligand (ChEMBL ID: CHEMBL3495643)

GUID

https://w3id.org/psnpbind/variant/115/ligand/CHEMBL3495643

PDB ID

2y5h

Variant Type

AA221T

Ligand ID (ChEMBL ID)

CHEMBL3495643

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
0.602804

Binding Affinity

  • Conformer 1: -5.9 Kcal/Mol
    Conformer 2: -5.7 Kcal/Mol
    Conformer 3: -5.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.0 Kcal/Mol