Protein-ligand Complex:
Protein (PDB ID: 3up2 - Variant: GA140A)
& Ligand (ChEMBL ID: CHEMBL41553)

GUID

https://w3id.org/psnpbind/variant/14/ligand/CHEMBL41553

PDB ID

3up2

Variant Type

GA140A

Ligand ID (ChEMBL ID)

CHEMBL41553

Ligand Similarity* to the one in the experimentally obtained structure of the 3up2 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.777293

Binding Affinity

  • Conformer 1: -6.9 Kcal/Mol
    Conformer 2: -6.8 Kcal/Mol
    Conformer 3: -6.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.6 Kcal/Mol