Protein-ligand Complex:
Protein (PDB ID: 3u9q - Variant: RA280C)
& Ligand (ChEMBL ID: CHEMBL1611037)

GUID

https://w3id.org/psnpbind/variant/550/ligand/CHEMBL1611037

PDB ID

3u9q

Variant Type

RA280C

Ligand ID (ChEMBL ID)

CHEMBL1611037

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
0.606061

Binding Affinity

  • Conformer 1: -7.5 Kcal/Mol
    Conformer 2: -7.2 Kcal/Mol
    Conformer 3: -6.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.1 Kcal/Mol