Protein-ligand Complex:
Protein (PDB ID: 3u9q - Variant: VA290M)
& Ligand (ChEMBL ID: CHEMBL2042804)

GUID

https://w3id.org/psnpbind/variant/557/ligand/CHEMBL2042804

PDB ID

3u9q

Variant Type

VA290M

Ligand ID (ChEMBL ID)

CHEMBL2042804

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
0.990826

Binding Affinity

  • Conformer 1: -7.7 Kcal/Mol
    Conformer 2: -7.6 Kcal/Mol
    Conformer 3: -7.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.6 Kcal/Mol