Protein-ligand Complex:
Protein (PDB ID: 4j21 - Variant: GA1058S)
& Ligand (ChEMBL ID: CHEMBL244746)

GUID

https://w3id.org/psnpbind/variant/686/ligand/CHEMBL244746

PDB ID

4j21

Variant Type

GA1058S

Ligand ID (ChEMBL ID)

CHEMBL244746

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
0.707071

Binding Affinity

  • Conformer 1: -8.8 Kcal/Mol
    Conformer 2: -8.2 Kcal/Mol
    Conformer 3: -7.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.8 Kcal/Mol