Protein-ligand Complex:
Protein (PDB ID: 3pxf - Variant: RA36H)
& Ligand (ChEMBL ID: CHEMBL3431220)

GUID

https://w3id.org/psnpbind/variant/542/ligand/CHEMBL3431220

PDB ID

3pxf

Variant Type

RA36H

Ligand ID (ChEMBL ID)

CHEMBL3431220

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
0.715

Binding Affinity

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

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.2 Kcal/Mol