Protein-ligand Complex:
Protein (PDB ID: 4dli - Variant: KA248N)
& Ligand (ChEMBL ID: CHEMBL522579)

GUID

https://w3id.org/psnpbind/variant/675/ligand/CHEMBL522579

PDB ID

4dli

Variant Type

KA248N

Ligand ID (ChEMBL ID)

CHEMBL522579

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
0.909091

Binding Affinity

  • Conformer 1: -8.3 Kcal/Mol
    Conformer 2: -8.1 Kcal/Mol
    Conformer 3: -7.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.6 Kcal/Mol