Protein-ligand Complex:
Protein (PDB ID: 3up2 - Variant: YA212C)
& Ligand (ChEMBL ID: CHEMBL3948141)

GUID

https://w3id.org/psnpbind/variant/19/ligand/CHEMBL3948141

PDB ID

3up2

Variant Type

YA212C

Ligand ID (ChEMBL ID)

CHEMBL3948141

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
0.617647

Binding Affinity

  • Conformer 1: -9.4 Kcal/Mol
    Conformer 2: -9.2 Kcal/Mol
    Conformer 3: -8.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.3 Kcal/Mol