Protein-ligand Complex:
Protein (PDB ID: 2pog - Variant: DA426N)
& Ligand (ChEMBL ID: CHEMBL1800845)

GUID

https://w3id.org/psnpbind/variant/185/ligand/CHEMBL1800845

PDB ID

2pog

Variant Type

DA426N

Ligand ID (ChEMBL ID)

CHEMBL1800845

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
0.723214

Binding Affinity

  • Conformer 1: -7.7 Kcal/Mol
    Conformer 2: -7.5 Kcal/Mol
    Conformer 3: -6.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.1 Kcal/Mol