Protein-ligand Complex:
Protein (PDB ID: 2pog - Variant: VA392I)
& Ligand (ChEMBL ID: CHEMBL236720)

GUID

https://w3id.org/psnpbind/variant/179/ligand/CHEMBL236720

PDB ID

2pog

Variant Type

VA392I

Ligand ID (ChEMBL ID)

CHEMBL236720

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
0.717742

Binding Affinity

  • Conformer 1: -9.7 Kcal/Mol
    Conformer 2: -8.8 Kcal/Mol
    Conformer 3: -7.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.1 Kcal/Mol