Protein-ligand Complex:
Protein (PDB ID: 2pog - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL3318239)

GUID

https://w3id.org/psnpbind/variant/712/ligand/CHEMBL3318239

PDB ID

2pog

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL3318239

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
0.705882

Binding Affinity

  • Conformer 1: -9.4 Kcal/Mol
    Conformer 2: -9.2 Kcal/Mol
    Conformer 3: -9.1 Kcal/Mol

Binding Affinities Against Other 2pog Variants

NA348S Conformer 1: -10.0 Kcal/Mol
MA517I Conformer 1: -9.1 Kcal/Mol
MA522I Conformer 1: -9.1 Kcal/Mol
YA526H Conformer 1: -9.6 Kcal/Mol
MA388T Conformer 1: -8.9 Kcal/Mol
VA392I Conformer 1: -9.1 Kcal/Mol
RA394H Conformer 1: -9.5 Kcal/Mol
RA394S Conformer 1: -9.2 Kcal/Mol
EA419D Conformer 1: -9.2 Kcal/Mol
MA421L Conformer 1: -9.4 Kcal/Mol
EA423Q Conformer 1: -8.9 Kcal/Mol
DA426N Conformer 1: -9.7 Kcal/Mol