Protein-ligand Complex:
Protein (PDB ID: 4j21 - Variant: GA1058S)
& Ligand (ChEMBL ID: CHEMBL354496)

GUID

https://w3id.org/psnpbind/variant/686/ligand/CHEMBL354496

PDB ID

4j21

Variant Type

GA1058S

Ligand ID (ChEMBL ID)

CHEMBL354496

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
0.784946

Binding Affinity

  • Conformer 1: -9.2 Kcal/Mol
    Conformer 2: -7.8 Kcal/Mol
    Conformer 3: -7.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.9 Kcal/Mol