Protein-ligand Complex:
Protein (PDB ID: 2pog - Variant: MA522I)
& Ligand (ChEMBL ID: CHEMBL100490)

GUID

https://w3id.org/psnpbind/variant/187/ligand/CHEMBL100490

PDB ID

2pog

Variant Type

MA522I

Ligand ID (ChEMBL ID)

CHEMBL100490

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
0.632

Binding Affinity

  • Conformer 1: -8.8 Kcal/Mol
    Conformer 2: -8.6 Kcal/Mol
    Conformer 3: -8.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.5 Kcal/Mol