Protein-ligand Complex:
Protein (PDB ID: 4gr0 - Variant: AA234S)
& Ligand (ChEMBL ID: CHEMBL85108)

GUID

https://w3id.org/psnpbind/variant/639/ligand/CHEMBL85108

PDB ID

4gr0

Variant Type

AA234S

Ligand ID (ChEMBL ID)

CHEMBL85108

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
0.830189

Binding Affinity

  • Conformer 1: -7.9 Kcal/Mol
    Conformer 2: -7.5 Kcal/Mol
    Conformer 3: -7.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.8 Kcal/Mol