Protein-ligand Complex:
Protein (PDB ID: 3b27 - Variant: IA59V)
& Ligand (ChEMBL ID: CHEMBL1779587)

GUID

https://w3id.org/psnpbind/variant/402/ligand/CHEMBL1779587

PDB ID

3b27

Variant Type

IA59V

Ligand ID (ChEMBL ID)

CHEMBL1779587

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
0.802548

Binding Affinity

  • Conformer 1: -8.5 Kcal/Mol
    Conformer 2: -7.6 Kcal/Mol
    Conformer 3: -7.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.6 Kcal/Mol