Protein-ligand Complex:
Protein (PDB ID: 4e5w - Variant: SA961L)
& Ligand (ChEMBL ID: CHEMBL4112000)

GUID

https://w3id.org/psnpbind/variant/537/ligand/CHEMBL4112000

PDB ID

4e5w

Variant Type

SA961L

Ligand ID (ChEMBL ID)

CHEMBL4112000

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
0.614286

Binding Affinity

  • Conformer 1: -8.6 Kcal/Mol
    Conformer 2: -8.6 Kcal/Mol
    Conformer 3: -8.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.6 Kcal/Mol