Protein-ligand Complex:
Protein (PDB ID: 4gr0 - Variant: SA229T)
& Ligand (ChEMBL ID: CHEMBL3899940)

GUID

https://w3id.org/psnpbind/variant/637/ligand/CHEMBL3899940

PDB ID

4gr0

Variant Type

SA229T

Ligand ID (ChEMBL ID)

CHEMBL3899940

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
0.619048

Binding Affinity

  • Conformer 1: -9.9 Kcal/Mol
    Conformer 2: -8.9 Kcal/Mol
    Conformer 3: -8.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.6 Kcal/Mol