Protein-ligand Complex:
Protein (PDB ID: 3u9q - Variant: FA360L)
& Ligand (ChEMBL ID: CHEMBL2153852)

GUID

https://w3id.org/psnpbind/variant/562/ligand/CHEMBL2153852

PDB ID

3u9q

Variant Type

FA360L

Ligand ID (ChEMBL ID)

CHEMBL2153852

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
0.635802

Binding Affinity

  • Conformer 1: -9.7 Kcal/Mol
    Conformer 2: -9.6 Kcal/Mol
    Conformer 3: -9.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.6 Kcal/Mol