Protein-ligand Complex:
Protein (PDB ID: 3pxf - Variant: YA77H)
& Ligand (ChEMBL ID: CHEMBL2348648)

GUID

https://w3id.org/psnpbind/variant/547/ligand/CHEMBL2348648

PDB ID

3pxf

Variant Type

YA77H

Ligand ID (ChEMBL ID)

CHEMBL2348648

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
0.808511

Binding Affinity

  • Conformer 1: -9.6 Kcal/Mol
    Conformer 2: -9.4 Kcal/Mol
    Conformer 3: -9.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.7 Kcal/Mol