Protein-ligand Complex:
Protein (PDB ID: 3fv1 - Variant: YA474S)
& Ligand (ChEMBL ID: CHEMBL424558)

GUID

https://w3id.org/psnpbind/variant/572/ligand/CHEMBL424558

PDB ID

3fv1

Variant Type

YA474S

Ligand ID (ChEMBL ID)

CHEMBL424558

Ligand Similarity* to the one in the experimentally obtained structure of the 3fv1 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.617647

Binding Affinity

  • Conformer 1: -6.0 Kcal/Mol
    Conformer 2: -5.9 Kcal/Mol
    Conformer 3: -5.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -5.3 Kcal/Mol