Protein-ligand Complex:
Protein (PDB ID: 3fv1 - Variant: TA675A)
& Ligand (ChEMBL ID: CHEMBL514920)

GUID

https://w3id.org/psnpbind/variant/597/ligand/CHEMBL514920

PDB ID

3fv1

Variant Type

TA675A

Ligand ID (ChEMBL ID)

CHEMBL514920

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
0.666667

Binding Affinity

  • Conformer 1: -6.7 Kcal/Mol
    Conformer 2: -6.7 Kcal/Mol
    Conformer 3: -6.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.1 Kcal/Mol