Protein-ligand Complex:
Protein (PDB ID: 4j21 - Variant: IA1051V)
& Ligand (ChEMBL ID: CHEMBL3314497)

GUID

https://w3id.org/psnpbind/variant/684/ligand/CHEMBL3314497

PDB ID

4j21

Variant Type

IA1051V

Ligand ID (ChEMBL ID)

CHEMBL3314497

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
0.640351

Binding Affinity

  • Conformer 1: -7.1 Kcal/Mol
    Conformer 2: -6.9 Kcal/Mol
    Conformer 3: -6.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.6 Kcal/Mol