Protein-ligand Complex:
Protein (PDB ID: 3u9q - Variant: RA288C)
& Ligand (ChEMBL ID: CHEMBL176843)

GUID

https://w3id.org/psnpbind/variant/555/ligand/CHEMBL176843

PDB ID

3u9q

Variant Type

RA288C

Ligand ID (ChEMBL ID)

CHEMBL176843

Ligand Similarity* to the one in the experimentally obtained structure of the 3u9q complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.631579

Binding Affinity

  • Conformer 1: -4.5 Kcal/Mol
    Conformer 2: -4.3 Kcal/Mol
    Conformer 3: -4.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -4.8 Kcal/Mol