Protein-ligand Complex:
Protein (PDB ID: 4j21 - Variant: VA1072A)
& Ligand (ChEMBL ID: CHEMBL558734)

GUID

https://w3id.org/psnpbind/variant/688/ligand/CHEMBL558734

PDB ID

4j21

Variant Type

VA1072A

Ligand ID (ChEMBL ID)

CHEMBL558734

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
0.793478

Binding Affinity

  • Conformer 1: -7.4 Kcal/Mol
    Conformer 2: -7.3 Kcal/Mol
    Conformer 3: -7.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.4 Kcal/Mol