Protein-ligand Complex:
Protein (PDB ID: 3udh - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL2008822)

GUID

https://w3id.org/psnpbind/variant/730/ligand/CHEMBL2008822

PDB ID

3udh

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL2008822

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
0.730435

Binding Affinity

  • Conformer 1: -6.0 Kcal/Mol
    Conformer 2: -5.9 Kcal/Mol
    Conformer 3: -5.8 Kcal/Mol

Binding Affinities Against Other 3udh Variants

DA32G Conformer 1: -6.5 Kcal/Mol
TA33I Conformer 1: -5.9 Kcal/Mol
GA230S Conformer 1: -6.2 Kcal/Mol
GA230D Conformer 1: -6.1 Kcal/Mol