Protein-ligand Complex:
Protein (PDB ID: 4gr0 - Variant: AA234S)
& Ligand (ChEMBL ID: CHEMBL4080145)

GUID

https://w3id.org/psnpbind/variant/639/ligand/CHEMBL4080145

PDB ID

4gr0

Variant Type

AA234S

Ligand ID (ChEMBL ID)

CHEMBL4080145

Ligand Similarity* to the one in the experimentally obtained structure of the 4gr0 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.608889

Binding Affinity

  • Conformer 1: -10.5 Kcal/Mol
    Conformer 2: -10.4 Kcal/Mol
    Conformer 3: -10.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.3 Kcal/Mol