Protein-ligand Complex:
Protein (PDB ID: 5c28 - Variant: SA667C)
& Ligand (ChEMBL ID: CHEMBL3747617)

GUID

https://w3id.org/psnpbind/variant/698/ligand/CHEMBL3747617

PDB ID

5c28

Variant Type

SA667C

Ligand ID (ChEMBL ID)

CHEMBL3747617

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
0.881517

Binding Affinity

  • Conformer 1: -9.2 Kcal/Mol
    Conformer 2: -9.1 Kcal/Mol
    Conformer 3: -9.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.4 Kcal/Mol