Protein-ligand Complex:
Protein (PDB ID: 3jvr - Variant: GA101S)
& Ligand (ChEMBL ID: CHEMBL339799)

GUID

https://w3id.org/psnpbind/variant/5/ligand/CHEMBL339799

PDB ID

3jvr

Variant Type

GA101S

Ligand ID (ChEMBL ID)

CHEMBL339799

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
1

Binding Affinity

  • Conformer 1: -6.0 Kcal/Mol
    Conformer 2: -5.0 Kcal/Mol
    Conformer 3: -4.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -5.8 Kcal/Mol