Protein-ligand Complex:
Protein (PDB ID: 3fv1 - Variant: AA500S)
& Ligand (ChEMBL ID: CHEMBL373433)

GUID

https://w3id.org/psnpbind/variant/575/ligand/CHEMBL373433

PDB ID

3fv1

Variant Type

AA500S

Ligand ID (ChEMBL ID)

CHEMBL373433

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
0.607595

Binding Affinity

  • Conformer 1: -7.5 Kcal/Mol
    Conformer 2: -7.2 Kcal/Mol
    Conformer 3: -6.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.6 Kcal/Mol