Protein-ligand Complex:
Protein (PDB ID: 3u9q - Variant: VA450G)
& Ligand (ChEMBL ID: CHEMBL1973838)

GUID

https://w3id.org/psnpbind/variant/565/ligand/CHEMBL1973838

PDB ID

3u9q

Variant Type

VA450G

Ligand ID (ChEMBL ID)

CHEMBL1973838

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: -4.6 Kcal/Mol
    Conformer 2: -4.5 Kcal/Mol
    Conformer 3: -4.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.0 Kcal/Mol