Protein-ligand Complex:
Protein (PDB ID: 3up2 - Variant: YA212C)
& Ligand (ChEMBL ID: CHEMBL3586468)

GUID

https://w3id.org/psnpbind/variant/19/ligand/CHEMBL3586468

PDB ID

3up2

Variant Type

YA212C

Ligand ID (ChEMBL ID)

CHEMBL3586468

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
0.971963

Binding Affinity

  • Conformer 1: -10.5 Kcal/Mol
    Conformer 2: -10.2 Kcal/Mol
    Conformer 3: -10.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.4 Kcal/Mol