Protein-ligand Complex:
Protein (PDB ID: 5a7b - Variant: TA150K)
& Ligand (ChEMBL ID: CHEMBL532627)

GUID

https://w3id.org/psnpbind/variant/286/ligand/CHEMBL532627

PDB ID

5a7b

Variant Type

TA150K

Ligand ID (ChEMBL ID)

CHEMBL532627

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
0.62766

Binding Affinity

  • Conformer 1: -5.4 Kcal/Mol
    Conformer 2: -5.3 Kcal/Mol
    Conformer 3: -5.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -4.1 Kcal/Mol