Protein-ligand Complex:
Protein (PDB ID: 3b27 - Variant: LA48P)
& Ligand (ChEMBL ID: CHEMBL2158568)

GUID

https://w3id.org/psnpbind/variant/397/ligand/CHEMBL2158568

PDB ID

3b27

Variant Type

LA48P

Ligand ID (ChEMBL ID)

CHEMBL2158568

Ligand Similarity* to the one in the experimentally obtained structure of the 3b27 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.61809

Binding Affinity

  • Conformer 1: -8.8 Kcal/Mol
    Conformer 2: -8.7 Kcal/Mol
    Conformer 3: -7.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.3 Kcal/Mol