Protein-ligand Complex:
Protein (PDB ID: 3up2 - Variant: NA146S)
& Ligand (ChEMBL ID: CHEMBL41816)

GUID

https://w3id.org/psnpbind/variant/16/ligand/CHEMBL41816

PDB ID

3up2

Variant Type

NA146S

Ligand ID (ChEMBL ID)

CHEMBL41816

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
0.890476

Binding Affinity

  • Conformer 1: -9.3 Kcal/Mol
    Conformer 2: -8.7 Kcal/Mol
    Conformer 3: -8.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.6 Kcal/Mol