Protein-ligand Complex:
Protein (PDB ID: 4dli - Variant: VA239F)
& Ligand (ChEMBL ID: CHEMBL3973844)

GUID

https://w3id.org/psnpbind/variant/673/ligand/CHEMBL3973844

PDB ID

4dli

Variant Type

VA239F

Ligand ID (ChEMBL ID)

CHEMBL3973844

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
0.706522

Binding Affinity

  • Conformer 1: -8.4 Kcal/Mol
    Conformer 2: -8.4 Kcal/Mol
    Conformer 3: -8.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.2 Kcal/Mol