Protein-ligand Complex:
Protein (PDB ID: 3up2 - Variant: KA162T)
& Ligand (ChEMBL ID: CHEMBL525687)

GUID

https://w3id.org/psnpbind/variant/18/ligand/CHEMBL525687

PDB ID

3up2

Variant Type

KA162T

Ligand ID (ChEMBL ID)

CHEMBL525687

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
0.618705

Binding Affinity

  • Conformer 1: -10.2 Kcal/Mol
    Conformer 2: -10.0 Kcal/Mol
    Conformer 3: -9.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.5 Kcal/Mol