Protein-ligand Complex:
Protein (PDB ID: 5c28 - Variant: VA723M)
& Ligand (ChEMBL ID: CHEMBL1939910)

GUID

https://w3id.org/psnpbind/variant/704/ligand/CHEMBL1939910

PDB ID

5c28

Variant Type

VA723M

Ligand ID (ChEMBL ID)

CHEMBL1939910

Ligand Similarity* to the one in the experimentally obtained structure of the 5c28 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.804688

Binding Affinity

  • Conformer 1: -9.0 Kcal/Mol
    Conformer 2: -8.8 Kcal/Mol
    Conformer 3: -8.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.6 Kcal/Mol