Protein-ligand Complex:
Protein (PDB ID: 3udh - Variant: GA230S)
& Ligand (ChEMBL ID: CHEMBL557127)

GUID

https://w3id.org/psnpbind/variant/650/ligand/CHEMBL557127

PDB ID

3udh

Variant Type

GA230S

Ligand ID (ChEMBL ID)

CHEMBL557127

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
0.647727

Binding Affinity

  • Conformer 1: -10.2 Kcal/Mol
    Conformer 2: -10.0 Kcal/Mol
    Conformer 3: -9.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.9 Kcal/Mol