Protein-ligand Complex:
Protein (PDB ID: 3udh - Variant: TA33I)
& Ligand (ChEMBL ID: CHEMBL396765)

GUID

https://w3id.org/psnpbind/variant/649/ligand/CHEMBL396765

PDB ID

3udh

Variant Type

TA33I

Ligand ID (ChEMBL ID)

CHEMBL396765

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
0.653595

Binding Affinity

  • Conformer 1: -10.2 Kcal/Mol
    Conformer 2: -10.0 Kcal/Mol
    Conformer 3: -10.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.5 Kcal/Mol