Protein-ligand Complex:
Protein (PDB ID: 5c28 - Variant: TA623A)
& Ligand (ChEMBL ID: CHEMBL331333)

GUID

https://w3id.org/psnpbind/variant/695/ligand/CHEMBL331333

PDB ID

5c28

Variant Type

TA623A

Ligand ID (ChEMBL ID)

CHEMBL331333

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
0.666667

Binding Affinity

  • Conformer 1: -4.9 Kcal/Mol
    Conformer 2: -4.9 Kcal/Mol
    Conformer 3: -4.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -5.1 Kcal/Mol