Protein-ligand Complex:
Protein (PDB ID: 4dli - Variant: VA239F)
& Ligand (ChEMBL ID: CHEMBL3321900)

GUID

https://w3id.org/psnpbind/variant/673/ligand/CHEMBL3321900

PDB ID

4dli

Variant Type

VA239F

Ligand ID (ChEMBL ID)

CHEMBL3321900

Ligand Similarity* to the one in the experimentally obtained structure of the 4dli complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.618182

Binding Affinity

  • Conformer 1: -7.5 Kcal/Mol
    Conformer 2: -7.4 Kcal/Mol
    Conformer 3: -7.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.1 Kcal/Mol