Protein-ligand Complex:
Protein (PDB ID: 5c28 - Variant: YA728S)
& Ligand (ChEMBL ID: CHEMBL3622898)

GUID

https://w3id.org/psnpbind/variant/705/ligand/CHEMBL3622898

PDB ID

5c28

Variant Type

YA728S

Ligand ID (ChEMBL ID)

CHEMBL3622898

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
1

Binding Affinity

  • Conformer 1: -9.3 Kcal/Mol
    Conformer 2: -8.9 Kcal/Mol
    Conformer 3: -8.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.0 Kcal/Mol