Protein-ligand Complex:
Protein (PDB ID: 3udh - Variant: TA33I)
& Ligand (ChEMBL ID: CHEMBL378100)

GUID

https://w3id.org/psnpbind/variant/649/ligand/CHEMBL378100

PDB ID

3udh

Variant Type

TA33I

Ligand ID (ChEMBL ID)

CHEMBL378100

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
0.666667

Binding Affinity

  • Conformer 1: -7.7 Kcal/Mol
    Conformer 2: -7.6 Kcal/Mol
    Conformer 3: -7.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.2 Kcal/Mol