Protein-ligand Complex:
Protein (PDB ID: 3jvr - Variant: GA101C)
& Ligand (ChEMBL ID: CHEMBL288817)

GUID

https://w3id.org/psnpbind/variant/4/ligand/CHEMBL288817

PDB ID

3jvr

Variant Type

GA101C

Ligand ID (ChEMBL ID)

CHEMBL288817

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
0.778325

Binding Affinity

  • Conformer 1: -3.5 Kcal/Mol
    Conformer 2: -3.4 Kcal/Mol
    Conformer 3: -3.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -4.3 Kcal/Mol