Protein-ligand Complex:
Protein (PDB ID: 3fv1 - Variant: MA676I)
& Ligand (ChEMBL ID: CHEMBL453187)

GUID

https://w3id.org/psnpbind/variant/598/ligand/CHEMBL453187

PDB ID

3fv1

Variant Type

MA676I

Ligand ID (ChEMBL ID)

CHEMBL453187

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
0.606061

Binding Affinity

  • Conformer 1: -4.7 Kcal/Mol
    Conformer 2: -4.5 Kcal/Mol
    Conformer 3: -4.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.0 Kcal/Mol