Protein-ligand Complex:
Protein (PDB ID: 4j21 - Variant: GA1058S)
& Ligand (ChEMBL ID: CHEMBL452292)

GUID

https://w3id.org/psnpbind/variant/686/ligand/CHEMBL452292

PDB ID

4j21

Variant Type

GA1058S

Ligand ID (ChEMBL ID)

CHEMBL452292

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
0.805195

Binding Affinity

  • Conformer 1: -9.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.4 Kcal/Mol