Protein-ligand Complex:
Protein (PDB ID: 3jvr - Variant: GA101C)
& Ligand (ChEMBL ID: CHEMBL600527)

GUID

https://w3id.org/psnpbind/variant/4/ligand/CHEMBL600527

PDB ID

3jvr

Variant Type

GA101C

Ligand ID (ChEMBL ID)

CHEMBL600527

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
0.921348

Binding Affinity

  • Conformer 1: -5.2 Kcal/Mol
    Conformer 2: -4.9 Kcal/Mol
    Conformer 3: -4.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.1 Kcal/Mol