Protein-ligand Complex:
Protein (PDB ID: 5c28 - Variant: YA514F)
& Ligand (ChEMBL ID: CHEMBL404217)

GUID

https://w3id.org/psnpbind/variant/694/ligand/CHEMBL404217

PDB ID

5c28

Variant Type

YA514F

Ligand ID (ChEMBL ID)

CHEMBL404217

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
0.619048

Binding Affinity

  • Conformer 1: -9.1 Kcal/Mol
    Conformer 2: -9.0 Kcal/Mol
    Conformer 3: -8.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.2 Kcal/Mol