Protein-ligand Complex:
Protein (PDB ID: 2pog - Variant: RA394S)
& Ligand (ChEMBL ID: CHEMBL1627337)

GUID

https://w3id.org/psnpbind/variant/181/ligand/CHEMBL1627337

PDB ID

2pog

Variant Type

RA394S

Ligand ID (ChEMBL ID)

CHEMBL1627337

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
0.779412

Binding Affinity

  • Conformer 1: -10.3 Kcal/Mol
    Conformer 2: -10.0 Kcal/Mol
    Conformer 3: -9.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.2 Kcal/Mol