Protein-ligand Complex:
Protein (PDB ID: 3udh - Variant: TA33I)
& Ligand (ChEMBL ID: CHEMBL454559)

GUID

https://w3id.org/psnpbind/variant/649/ligand/CHEMBL454559

PDB ID

3udh

Variant Type

TA33I

Ligand ID (ChEMBL ID)

CHEMBL454559

Ligand Similarity* to the one in the experimentally obtained structure of the 3udh complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.664634

Binding Affinity

  • Conformer 1: -9.4 Kcal/Mol
    Conformer 2: -9.2 Kcal/Mol
    Conformer 3: -9.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.1 Kcal/Mol