Protein-ligand Complex:
Protein (PDB ID: 3fv1 - Variant: MA722I)
& Ligand (ChEMBL ID: CHEMBL335777)

GUID

https://w3id.org/psnpbind/variant/602/ligand/CHEMBL335777

PDB ID

3fv1

Variant Type

MA722I

Ligand ID (ChEMBL ID)

CHEMBL335777

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
0.761905

Binding Affinity

  • Conformer 1: -4.6 Kcal/Mol
    Conformer 2: -4.5 Kcal/Mol
    Conformer 3: -4.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -5.7 Kcal/Mol