Protein-ligand Complex:
Protein (PDB ID: 5c28 - Variant: VA723M)
& Ligand (ChEMBL ID: CHEMBL4086185)

GUID

https://w3id.org/psnpbind/variant/704/ligand/CHEMBL4086185

PDB ID

5c28

Variant Type

VA723M

Ligand ID (ChEMBL ID)

CHEMBL4086185

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
0.62069

Binding Affinity

  • Conformer 1: -5.1 Kcal/Mol
    Conformer 2: -5.0 Kcal/Mol
    Conformer 3: -4.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -5.3 Kcal/Mol