Protein-ligand Complex:
Protein (PDB ID: 3up2 - Variant: KA258E)
& Ligand (ChEMBL ID: CHEMBL39418)

GUID

https://w3id.org/psnpbind/variant/26/ligand/CHEMBL39418

PDB ID

3up2

Variant Type

KA258E

Ligand ID (ChEMBL ID)

CHEMBL39418

Ligand Similarity* to the one in the experimentally obtained structure of the 3up2 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.847619

Binding Affinity

  • Conformer 1: -7.5 Kcal/Mol
    Conformer 2: -7.3 Kcal/Mol
    Conformer 3: -7.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.7 Kcal/Mol