Protein-ligand Complex:
Protein (PDB ID: 4e5w - Variant: AA1006T)
& Ligand (ChEMBL ID: CHEMBL3593581)

GUID

https://w3id.org/psnpbind/variant/538/ligand/CHEMBL3593581

PDB ID

4e5w

Variant Type

AA1006T

Ligand ID (ChEMBL ID)

CHEMBL3593581

Ligand Similarity* to the one in the experimentally obtained structure of the 4e5w complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.638889

Binding Affinity

  • Conformer 1: -6.4 Kcal/Mol
    Conformer 2: -5.9 Kcal/Mol
    Conformer 3: -5.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.7 Kcal/Mol