Protein-ligand Complex:
Protein (PDB ID: 3b27 - Variant: TA152A)
& Ligand (ChEMBL ID: CHEMBL86638)

GUID

https://w3id.org/psnpbind/variant/413/ligand/CHEMBL86638

PDB ID

3b27

Variant Type

TA152A

Ligand ID (ChEMBL ID)

CHEMBL86638

Ligand Similarity* to the one in the experimentally obtained structure of the 3b27 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.653846

Binding Affinity

  • Conformer 1: -6.3 Kcal/Mol
    Conformer 2: -6.3 Kcal/Mol
    Conformer 3: -6.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.6 Kcal/Mol