Protein-ligand Complex:
Protein (PDB ID: 4gr0 - Variant: RA249C)
& Ligand (ChEMBL ID: CHEMBL449830)

GUID

https://w3id.org/psnpbind/variant/644/ligand/CHEMBL449830

PDB ID

4gr0

Variant Type

RA249C

Ligand ID (ChEMBL ID)

CHEMBL449830

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
0.788462

Binding Affinity

  • Conformer 1: -6.6 Kcal/Mol
    Conformer 2: -6.2 Kcal/Mol
    Conformer 3: -6.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.9 Kcal/Mol