Protein-ligand Complex:
Protein (PDB ID: 5c28 - Variant: TA623A)
& Ligand (ChEMBL ID: CHEMBL3747450)

GUID

https://w3id.org/psnpbind/variant/695/ligand/CHEMBL3747450

PDB ID

5c28

Variant Type

TA623A

Ligand ID (ChEMBL ID)

CHEMBL3747450

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
0.766055

Binding Affinity

  • Conformer 1: -8.6 Kcal/Mol
    Conformer 2: -8.4 Kcal/Mol
    Conformer 3: -8.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.8 Kcal/Mol