Protein-ligand Complex:
Protein (PDB ID: 3u9q - Variant: RA357Q)
& Ligand (ChEMBL ID: CHEMBL2004622)

GUID

https://w3id.org/psnpbind/variant/561/ligand/CHEMBL2004622

PDB ID

3u9q

Variant Type

RA357Q

Ligand ID (ChEMBL ID)

CHEMBL2004622

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
0.785714

Binding Affinity

  • Conformer 1: -6.4 Kcal/Mol
    Conformer 2: -6.3 Kcal/Mol
    Conformer 3: -6.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.7 Kcal/Mol