Protein-ligand Complex:
Protein (PDB ID: 3b27 - Variant: IA59L)
& Ligand (ChEMBL ID: CHEMBL596494)

GUID

https://w3id.org/psnpbind/variant/401/ligand/CHEMBL596494

PDB ID

3b27

Variant Type

IA59L

Ligand ID (ChEMBL ID)

CHEMBL596494

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
0.662338

Binding Affinity

  • Conformer 1: -8.5 Kcal/Mol
    Conformer 2: -8.5 Kcal/Mol
    Conformer 3: -8.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.4 Kcal/Mol