Protein-ligand Complex:
Protein (PDB ID: 4j21 - Variant: VA1072A)
& Ligand (ChEMBL ID: CHEMBL72821)

GUID

https://w3id.org/psnpbind/variant/688/ligand/CHEMBL72821

PDB ID

4j21

Variant Type

VA1072A

Ligand ID (ChEMBL ID)

CHEMBL72821

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
0.623932

Binding Affinity

  • Conformer 1: -8.6 Kcal/Mol
    Conformer 2: -8.2 Kcal/Mol
    Conformer 3: -7.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.0 Kcal/Mol