Protein-ligand Complex:
Protein (PDB ID: 5c28 - Variant: TA678M)
& Ligand (ChEMBL ID: CHEMBL1939788)

GUID

https://w3id.org/psnpbind/variant/699/ligand/CHEMBL1939788

PDB ID

5c28

Variant Type

TA678M

Ligand ID (ChEMBL ID)

CHEMBL1939788

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
0.729323

Binding Affinity

  • Conformer 1: -8.0 Kcal/Mol
    Conformer 2: -7.8 Kcal/Mol
    Conformer 3: -7.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.9 Kcal/Mol