Protein-ligand Complex:
Protein (PDB ID: 2pog - Variant: MA522I)
& Ligand (ChEMBL ID: CHEMBL460834)

GUID

https://w3id.org/psnpbind/variant/187/ligand/CHEMBL460834

PDB ID

2pog

Variant Type

MA522I

Ligand ID (ChEMBL ID)

CHEMBL460834

Ligand Similarity* to the one in the experimentally obtained structure of the 2pog complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.763636

Binding Affinity

  • Conformer 1: -9.7 Kcal/Mol
    Conformer 2: -9.6 Kcal/Mol
    Conformer 3: -9.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.2 Kcal/Mol