Protein-ligand Complex:
Protein (PDB ID: 4j21 - Variant: GA1077R)
& Ligand (ChEMBL ID: CHEMBL541677)

GUID

https://w3id.org/psnpbind/variant/690/ligand/CHEMBL541677

PDB ID

4j21

Variant Type

GA1077R

Ligand ID (ChEMBL ID)

CHEMBL541677

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
0.752577

Binding Affinity

  • Conformer 1: -5.9 Kcal/Mol
    Conformer 2: -5.8 Kcal/Mol
    Conformer 3: -5.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -5.4 Kcal/Mol