Protein-ligand Complex:
Protein (PDB ID: 2pog - Variant: MA517I)
& Ligand (ChEMBL ID: CHEMBL540956)

GUID

https://w3id.org/psnpbind/variant/186/ligand/CHEMBL540956

PDB ID

2pog

Variant Type

MA517I

Ligand ID (ChEMBL ID)

CHEMBL540956

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
0.661654

Binding Affinity

  • Conformer 1: -4.3 Kcal/Mol
    Conformer 2: -3.5 Kcal/Mol
    Conformer 3: -2.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -5.6 Kcal/Mol