Protein-ligand Complex:
Protein (PDB ID: 3jvr - Variant: GA101C)
& Ligand (ChEMBL ID: CHEMBL1410092)

GUID

https://w3id.org/psnpbind/variant/4/ligand/CHEMBL1410092

PDB ID

3jvr

Variant Type

GA101C

Ligand ID (ChEMBL ID)

CHEMBL1410092

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
0.622807

Binding Affinity

  • Conformer 1: -5.9 Kcal/Mol
    Conformer 2: -5.7 Kcal/Mol
    Conformer 3: -5.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.1 Kcal/Mol