Protein-ligand Complex:
Protein (PDB ID: 3jvr - Variant: MA201V)
& Ligand (ChEMBL ID: CHEMBL1172716)

GUID

https://w3id.org/psnpbind/variant/9/ligand/CHEMBL1172716

PDB ID

3jvr

Variant Type

MA201V

Ligand ID (ChEMBL ID)

CHEMBL1172716

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
0.893855

Binding Affinity

  • Conformer 1: -5.3 Kcal/Mol
    Conformer 2: -5.0 Kcal/Mol
    Conformer 3: -4.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -5.7 Kcal/Mol