Protein-ligand Complex:
Protein (PDB ID: 4gr0 - Variant: RA249S)
& Ligand (ChEMBL ID: CHEMBL84235)

GUID

https://w3id.org/psnpbind/variant/646/ligand/CHEMBL84235

PDB ID

4gr0

Variant Type

RA249S

Ligand ID (ChEMBL ID)

CHEMBL84235

Ligand Similarity* to the one in the experimentally obtained structure of the 4gr0 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.674797

Binding Affinity

  • Conformer 1: -7.7 Kcal/Mol
    Conformer 2: -7.4 Kcal/Mol
    Conformer 3: -7.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.0 Kcal/Mol