Protein-ligand Complex:
Protein (PDB ID: 5c28 - Variant: MA704I)
& Ligand (ChEMBL ID: CHEMBL1834389)

GUID

https://w3id.org/psnpbind/variant/700/ligand/CHEMBL1834389

PDB ID

5c28

Variant Type

MA704I

Ligand ID (ChEMBL ID)

CHEMBL1834389

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
0.631579

Binding Affinity

  • Conformer 1: -6.3 Kcal/Mol
    Conformer 2: -5.9 Kcal/Mol
    Conformer 3: -5.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.2 Kcal/Mol