Protein-ligand Complex:
Protein (PDB ID: 3pxf - Variant: VA79G)
& Ligand (ChEMBL ID: CHEMBL338355)

GUID

https://w3id.org/psnpbind/variant/548/ligand/CHEMBL338355

PDB ID

3pxf

Variant Type

VA79G

Ligand ID (ChEMBL ID)

CHEMBL338355

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
0.706667

Binding Affinity

  • Conformer 1: -8.0 Kcal/Mol
    Conformer 2: -7.9 Kcal/Mol
    Conformer 3: -7.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.9 Kcal/Mol