Protein-ligand Complex:
Protein (PDB ID: 4e5w - Variant: GA1023S)
& Ligand (ChEMBL ID: CHEMBL4085473)

GUID

https://w3id.org/psnpbind/variant/539/ligand/CHEMBL4085473

PDB ID

4e5w

Variant Type

GA1023S

Ligand ID (ChEMBL ID)

CHEMBL4085473

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
0.62963

Binding Affinity

  • Conformer 1: -6.6 Kcal/Mol
    Conformer 2: -6.4 Kcal/Mol
    Conformer 3: -6.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.2 Kcal/Mol