Protein-ligand Complex:
Protein (PDB ID: 3pxf - Variant: RA36L)
& Ligand (ChEMBL ID: CHEMBL122620)

GUID

https://w3id.org/psnpbind/variant/541/ligand/CHEMBL122620

PDB ID

3pxf

Variant Type

RA36L

Ligand ID (ChEMBL ID)

CHEMBL122620

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
0.754717

Binding Affinity

  • Conformer 1: -9.6 Kcal/Mol
    Conformer 2: -9.2 Kcal/Mol
    Conformer 3: -9.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.8 Kcal/Mol