Protein-ligand Complex:
Protein (PDB ID: 4j21 - Variant: YA1139C)
& Ligand (ChEMBL ID: CHEMBL583961)

GUID

https://w3id.org/psnpbind/variant/692/ligand/CHEMBL583961

PDB ID

4j21

Variant Type

YA1139C

Ligand ID (ChEMBL ID)

CHEMBL583961

Ligand Similarity* to the one in the experimentally obtained structure of the 4j21 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.62931

Binding Affinity

  • Conformer 1: -9.8 Kcal/Mol
    Conformer 2: -8.6 Kcal/Mol
    Conformer 3: -7.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.1 Kcal/Mol