Protein-ligand Complex:
Protein (PDB ID: 3up2 - Variant: KA162T)
& Ligand (ChEMBL ID: CHEMBL587335)

GUID

https://w3id.org/psnpbind/variant/18/ligand/CHEMBL587335

PDB ID

3up2

Variant Type

KA162T

Ligand ID (ChEMBL ID)

CHEMBL587335

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
0.606061

Binding Affinity

  • Conformer 1: -9.7 Kcal/Mol
    Conformer 2: -9.1 Kcal/Mol
    Conformer 3: -8.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.4 Kcal/Mol