Protein-ligand Complex:
Protein (PDB ID: 4j21 - Variant: IA1039V)
& Ligand (ChEMBL ID: CHEMBL67189)

GUID

https://w3id.org/psnpbind/variant/682/ligand/CHEMBL67189

PDB ID

4j21

Variant Type

IA1039V

Ligand ID (ChEMBL ID)

CHEMBL67189

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
0.738636

Binding Affinity

  • Conformer 1: -12.9 Kcal/Mol
    Conformer 2: -12.3 Kcal/Mol
    Conformer 3: -12.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -11.3 Kcal/Mol