Protein-ligand Complex:
Protein (PDB ID: 5a7b - Variant: LA257R)
& Ligand (ChEMBL ID: CHEMBL532627)

GUID

https://w3id.org/psnpbind/variant/393/ligand/CHEMBL532627

PDB ID

5a7b

Variant Type

LA257R

Ligand ID (ChEMBL ID)

CHEMBL532627

Ligand Similarity* to the one in the experimentally obtained structure of the 5a7b complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.62766

Binding Affinity

  • Conformer 1: -7.6 Kcal/Mol
    Conformer 2: -7.6 Kcal/Mol
    Conformer 3: -7.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -4.1 Kcal/Mol