Protein-ligand Complex:
Protein (PDB ID: 5a7b - Variant: DA228A)
& Ligand (ChEMBL ID: CHEMBL1673261)

GUID

https://w3id.org/psnpbind/variant/373/ligand/CHEMBL1673261

PDB ID

5a7b

Variant Type

DA228A

Ligand ID (ChEMBL ID)

CHEMBL1673261

Ligand Similarity* to the one in the experimentally obtained structure of the 5a7b complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.650602

Binding Affinity

  • Conformer 1: -6.6 Kcal/Mol
    Conformer 2: -6.5 Kcal/Mol
    Conformer 3: -6.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -5.8 Kcal/Mol