Protein-ligand Complex:
Protein (PDB ID: 2pog - Variant: RA394H)
& Ligand (ChEMBL ID: CHEMBL456062)

GUID

https://w3id.org/psnpbind/variant/180/ligand/CHEMBL456062

PDB ID

2pog

Variant Type

RA394H

Ligand ID (ChEMBL ID)

CHEMBL456062

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
0.772727

Binding Affinity

  • Conformer 1: -10.3 Kcal/Mol
    Conformer 2: -10.0 Kcal/Mol
    Conformer 3: -9.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.7 Kcal/Mol