Protein-ligand Complex:
Protein (PDB ID: 4j21 - Variant: IA1039V)
& Ligand (ChEMBL ID: CHEMBL380864)

GUID

https://w3id.org/psnpbind/variant/682/ligand/CHEMBL380864

PDB ID

4j21

Variant Type

IA1039V

Ligand ID (ChEMBL ID)

CHEMBL380864

Ligand Similarity* to the one in the experimentally obtained structure of the 4j21 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.792683

Binding Affinity

  • Conformer 1: -12.6 Kcal/Mol
    Conformer 2: -12.0 Kcal/Mol
    Conformer 3: -11.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -11.2 Kcal/Mol