Protein-ligand Complex:
Protein (PDB ID: 5a7b - Variant: TA230I)
& Ligand (ChEMBL ID: CHEMBL3794057)

GUID

https://w3id.org/psnpbind/variant/387/ligand/CHEMBL3794057

PDB ID

5a7b

Variant Type

TA230I

Ligand ID (ChEMBL ID)

CHEMBL3794057

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
0.602151

Binding Affinity

  • Conformer 1: -6.3 Kcal/Mol
    Conformer 2: -6.2 Kcal/Mol
    Conformer 3: -6.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.5 Kcal/Mol