Protein-ligand Complex:
Protein (PDB ID: 3b27 - Variant: IA59T)
& Ligand (ChEMBL ID: CHEMBL3742004)

GUID

https://w3id.org/psnpbind/variant/403/ligand/CHEMBL3742004

PDB ID

3b27

Variant Type

IA59T

Ligand ID (ChEMBL ID)

CHEMBL3742004

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
0.859375

Binding Affinity

  • Conformer 1: -6.3 Kcal/Mol
    Conformer 2: -5.8 Kcal/Mol
    Conformer 3: -5.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.2 Kcal/Mol