Protein-ligand Complex:
Protein (PDB ID: 3pxf - Variant: IA52T)
& Ligand (ChEMBL ID: CHEMBL2348647)

GUID

https://w3id.org/psnpbind/variant/543/ligand/CHEMBL2348647

PDB ID

3pxf

Variant Type

IA52T

Ligand ID (ChEMBL ID)

CHEMBL2348647

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
0.816216

Binding Affinity

  • Conformer 1: -9.6 Kcal/Mol
    Conformer 2: -9.4 Kcal/Mol
    Conformer 3: -9.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.9 Kcal/Mol