Protein-ligand Complex:
Protein (PDB ID: 3fv1 - Variant: MA722I)
& Ligand (ChEMBL ID: CHEMBL1700939)

GUID

https://w3id.org/psnpbind/variant/602/ligand/CHEMBL1700939

PDB ID

3fv1

Variant Type

MA722I

Ligand ID (ChEMBL ID)

CHEMBL1700939

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
0.630137

Binding Affinity

  • Conformer 1: -5.8 Kcal/Mol
    Conformer 2: -5.6 Kcal/Mol
    Conformer 3: -5.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -4.9 Kcal/Mol