Protein-ligand Complex:
Protein (PDB ID: 4dli - Variant: VA239L)
& Ligand (ChEMBL ID: CHEMBL3926659)

GUID

https://w3id.org/psnpbind/variant/672/ligand/CHEMBL3926659

PDB ID

4dli

Variant Type

VA239L

Ligand ID (ChEMBL ID)

CHEMBL3926659

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
0.657407

Binding Affinity

  • Conformer 1: -6.3 Kcal/Mol
    Conformer 2: -6.2 Kcal/Mol
    Conformer 3: -6.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.9 Kcal/Mol