Protein-ligand Complex:
Protein (PDB ID: 3pxf - Variant: IA52T)
& Ligand (ChEMBL ID: CHEMBL45001)

GUID

https://w3id.org/psnpbind/variant/543/ligand/CHEMBL45001

PDB ID

3pxf

Variant Type

IA52T

Ligand ID (ChEMBL ID)

CHEMBL45001

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
0.747191

Binding Affinity

  • Conformer 1: -8.7 Kcal/Mol
    Conformer 2: -8.4 Kcal/Mol
    Conformer 3: -8.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.4 Kcal/Mol