Protein-ligand Complex:
Protein (PDB ID: 3udh - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL579641)

GUID

https://w3id.org/psnpbind/variant/730/ligand/CHEMBL579641

PDB ID

3udh

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL579641

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: -8.5 Kcal/Mol
    Conformer 2: -8.1 Kcal/Mol
    Conformer 3: -7.9 Kcal/Mol

Binding Affinities Against Other 3udh Variants

DA32G Conformer 1: -8.7 Kcal/Mol
TA33I Conformer 1: -9.0 Kcal/Mol
GA230S Conformer 1: -8.9 Kcal/Mol
GA230D Conformer 1: -8.7 Kcal/Mol