Protein-ligand Complex:
Protein (PDB ID: 4e5w - Variant: AA1006T)
& Ligand (ChEMBL ID: CHEMBL240904)

GUID

https://w3id.org/psnpbind/variant/538/ligand/CHEMBL240904

PDB ID

4e5w

Variant Type

AA1006T

Ligand ID (ChEMBL ID)

CHEMBL240904

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
0.65

Binding Affinity

  • Conformer 1: -8.2 Kcal/Mol
    Conformer 2: -7.9 Kcal/Mol
    Conformer 3: -7.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.3 Kcal/Mol