Protein-ligand Complex:
Protein (PDB ID: 3b27 - Variant: IA59M)
& Ligand (ChEMBL ID: CHEMBL504829)

GUID

https://w3id.org/psnpbind/variant/400/ligand/CHEMBL504829

PDB ID

3b27

Variant Type

IA59M

Ligand ID (ChEMBL ID)

CHEMBL504829

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
0.709677

Binding Affinity

  • Conformer 1: -6.2 Kcal/Mol
    Conformer 2: -5.9 Kcal/Mol
    Conformer 3: -5.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.0 Kcal/Mol