Protein-ligand Complex:
Protein (PDB ID: 3udh - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL558946)

GUID

https://w3id.org/psnpbind/variant/730/ligand/CHEMBL558946

PDB ID

3udh

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL558946

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
0.644231

Binding Affinity

  • Conformer 1: -9.6 Kcal/Mol
    Conformer 2: -9.5 Kcal/Mol
    Conformer 3: -9.5 Kcal/Mol

Binding Affinities Against Other 3udh Variants

DA32G Conformer 1: -9.7 Kcal/Mol
TA33I Conformer 1: -9.9 Kcal/Mol
GA230S Conformer 1: -10.0 Kcal/Mol
GA230D Conformer 1: -9.2 Kcal/Mol