Protein-ligand Complex:
Protein (PDB ID: 3up2 - Variant: KA258E)
& Ligand (ChEMBL ID: CHEMBL3981192)

GUID

https://w3id.org/psnpbind/variant/26/ligand/CHEMBL3981192

PDB ID

3up2

Variant Type

KA258E

Ligand ID (ChEMBL ID)

CHEMBL3981192

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
0.624161

Binding Affinity

  • Conformer 1: -8.3 Kcal/Mol
    Conformer 2: -7.9 Kcal/Mol
    Conformer 3: -7.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.3 Kcal/Mol