Protein-ligand Complex:
Protein (PDB ID: 3pxf - Variant: IA70T)
& Ligand (ChEMBL ID: CHEMBL43828)

GUID

https://w3id.org/psnpbind/variant/546/ligand/CHEMBL43828

PDB ID

3pxf

Variant Type

IA70T

Ligand ID (ChEMBL ID)

CHEMBL43828

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: -6.5 Kcal/Mol
    Conformer 2: -6.3 Kcal/Mol
    Conformer 3: -6.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.5 Kcal/Mol