Protein-ligand Complex:
Protein (PDB ID: 3udh - Variant: GA230S)
& Ligand (ChEMBL ID: CHEMBL171542)

GUID

https://w3id.org/psnpbind/variant/650/ligand/CHEMBL171542

PDB ID

3udh

Variant Type

GA230S

Ligand ID (ChEMBL ID)

CHEMBL171542

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
0.616

Binding Affinity

  • Conformer 1: -7.8 Kcal/Mol
    Conformer 2: -7.4 Kcal/Mol
    Conformer 3: -7.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.4 Kcal/Mol