Protein-ligand Complex:
Protein (PDB ID: 3b5r - Variant: NA705S)
& Ligand (ChEMBL ID: CHEMBL3827541)

GUID

https://w3id.org/psnpbind/variant/425/ligand/CHEMBL3827541

PDB ID

3b5r

Variant Type

NA705S

Ligand ID (ChEMBL ID)

CHEMBL3827541

Ligand Similarity* to the one in the experimentally obtained structure of the 3b5r complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.780303

Binding Affinity

  • Conformer 1: -8.4 Kcal/Mol
    Conformer 2: -8.3 Kcal/Mol
    Conformer 3: -8.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.2 Kcal/Mol