Protein-ligand Complex:
Protein (PDB ID: 5c28 - Variant: TA678M)
& Ligand (ChEMBL ID: CHEMBL1939785)

GUID

https://w3id.org/psnpbind/variant/699/ligand/CHEMBL1939785

PDB ID

5c28

Variant Type

TA678M

Ligand ID (ChEMBL ID)

CHEMBL1939785

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
0.849206

Binding Affinity

  • Conformer 1: -8.5 Kcal/Mol
    Conformer 2: -8.2 Kcal/Mol
    Conformer 3: -7.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.4 Kcal/Mol