Protein-ligand Complex:
Protein (PDB ID: 2pog - Variant: DA426N)
& Ligand (ChEMBL ID: CHEMBL85071)

GUID

https://w3id.org/psnpbind/variant/185/ligand/CHEMBL85071

PDB ID

2pog

Variant Type

DA426N

Ligand ID (ChEMBL ID)

CHEMBL85071

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
0.792079

Binding Affinity

  • Conformer 1: -6.5 Kcal/Mol
    Conformer 2: -6.3 Kcal/Mol
    Conformer 3: -6.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.8 Kcal/Mol