Protein-ligand Complex:
Protein (PDB ID: 3b27 - Variant: TA149A)
& Ligand (ChEMBL ID: CHEMBL472517)

GUID

https://w3id.org/psnpbind/variant/408/ligand/CHEMBL472517

PDB ID

3b27

Variant Type

TA149A

Ligand ID (ChEMBL ID)

CHEMBL472517

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
0.644737

Binding Affinity

  • Conformer 1: -6.3 Kcal/Mol
    Conformer 2: -6.3 Kcal/Mol
    Conformer 3: -6.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.5 Kcal/Mol