Protein-ligand Complex:
Protein (PDB ID: 3jvr - Variant: MA201V)
& Ligand (ChEMBL ID: CHEMBL3925584)

GUID

https://w3id.org/psnpbind/variant/9/ligand/CHEMBL3925584

PDB ID

3jvr

Variant Type

MA201V

Ligand ID (ChEMBL ID)

CHEMBL3925584

Ligand Similarity* to the one in the experimentally obtained structure of the 3jvr complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.70202

Binding Affinity

  • Conformer 1: -7.2 Kcal/Mol
    Conformer 2: -6.8 Kcal/Mol
    Conformer 3: -6.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.5 Kcal/Mol