Protein-ligand Complex:
Protein (PDB ID: 3b27 - Variant: TA149I)
& Ligand (ChEMBL ID: CHEMBL1229908)

GUID

https://w3id.org/psnpbind/variant/409/ligand/CHEMBL1229908

PDB ID

3b27

Variant Type

TA149I

Ligand ID (ChEMBL ID)

CHEMBL1229908

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
1

Binding Affinity

  • Conformer 1: -5.9 Kcal/Mol
    Conformer 2: -5.8 Kcal/Mol
    Conformer 3: -5.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.0 Kcal/Mol