Protein-ligand Complex:
Protein (PDB ID: 3jvr - Variant: AA200G)
& Ligand (ChEMBL ID: CHEMBL2398646)

GUID

https://w3id.org/psnpbind/variant/8/ligand/CHEMBL2398646

PDB ID

3jvr

Variant Type

AA200G

Ligand ID (ChEMBL ID)

CHEMBL2398646

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
0.728643

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: -7.7 Kcal/Mol