Protein-ligand Complex:
Protein (PDB ID: 5c28 - Variant: YA514F)
& Ligand (ChEMBL ID: CHEMBL3305848)

GUID

https://w3id.org/psnpbind/variant/694/ligand/CHEMBL3305848

PDB ID

5c28

Variant Type

YA514F

Ligand ID (ChEMBL ID)

CHEMBL3305848

Ligand Similarity* to the one in the experimentally obtained structure of the 5c28 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.673913

Binding Affinity

  • Conformer 1: -7.2 Kcal/Mol
    Conformer 2: -7.1 Kcal/Mol
    Conformer 3: -6.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.4 Kcal/Mol