Protein-ligand Complex:
Protein (PDB ID: 4e5w - Variant: RA879C)
& Ligand (ChEMBL ID: CHEMBL2000559)

GUID

https://w3id.org/psnpbind/variant/533/ligand/CHEMBL2000559

PDB ID

4e5w

Variant Type

RA879C

Ligand ID (ChEMBL ID)

CHEMBL2000559

Ligand Similarity* to the one in the experimentally obtained structure of the 4e5w complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.618182

Binding Affinity

  • Conformer 1: -5.5 Kcal/Mol
    Conformer 2: -5.2 Kcal/Mol
    Conformer 3: -5.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -5.3 Kcal/Mol