Protein-ligand Complex:
Protein (PDB ID: 4dli - Variant: VA239F)
& Ligand (ChEMBL ID: CHEMBL16031)

GUID

https://w3id.org/psnpbind/variant/673/ligand/CHEMBL16031

PDB ID

4dli

Variant Type

VA239F

Ligand ID (ChEMBL ID)

CHEMBL16031

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
0.626168

Binding Affinity

  • Conformer 1: -5.7 Kcal/Mol
    Conformer 2: -5.6 Kcal/Mol
    Conformer 3: -5.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -5.8 Kcal/Mol