Protein-ligand Complex:
Protein (PDB ID: 3pxf - Variant: IA52T)
& Ligand (ChEMBL ID: CHEMBL46474)

GUID

https://w3id.org/psnpbind/variant/543/ligand/CHEMBL46474

PDB ID

3pxf

Variant Type

IA52T

Ligand ID (ChEMBL ID)

CHEMBL46474

Ligand Similarity* to the one in the experimentally obtained structure of the 3pxf complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.695906

Binding Affinity

  • Conformer 1: -6.1 Kcal/Mol
    Conformer 2: -6.0 Kcal/Mol
    Conformer 3: -5.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.3 Kcal/Mol