Protein-ligand Complex:
Protein (PDB ID: 3udh - Variant: GA230S)
& Ligand (ChEMBL ID: CHEMBL582580)

GUID

https://w3id.org/psnpbind/variant/650/ligand/CHEMBL582580

PDB ID

3udh

Variant Type

GA230S

Ligand ID (ChEMBL ID)

CHEMBL582580

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
0.615385

Binding Affinity

  • Conformer 1: -9.3 Kcal/Mol
    Conformer 2: -9.3 Kcal/Mol
    Conformer 3: -8.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.9 Kcal/Mol