Protein-ligand Complex:
Protein (PDB ID: 5a7b - Variant: RA202C)
& Ligand (ChEMBL ID: CHEMBL201861)

GUID

https://w3id.org/psnpbind/variant/335/ligand/CHEMBL201861

PDB ID

5a7b

Variant Type

RA202C

Ligand ID (ChEMBL ID)

CHEMBL201861

Ligand Similarity* to the one in the experimentally obtained structure of the 5a7b complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.62

Binding Affinity

  • Conformer 1: -4.6 Kcal/Mol
    Conformer 2: -4.5 Kcal/Mol
    Conformer 3: -4.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -5.3 Kcal/Mol