Protein-ligand Complex:
Protein (PDB ID: 5a7b - Variant: SA227T)
& Ligand (ChEMBL ID: CHEMBL4092107)

GUID

https://w3id.org/psnpbind/variant/368/ligand/CHEMBL4092107

PDB ID

5a7b

Variant Type

SA227T

Ligand ID (ChEMBL ID)

CHEMBL4092107

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
0.606742

Binding Affinity

  • Conformer 1: -5.6 Kcal/Mol
    Conformer 2: -5.5 Kcal/Mol
    Conformer 3: -5.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -5.4 Kcal/Mol