Protein-ligand Complex:
Protein (PDB ID: 2c3i - Variant: GB48D)
& Ligand (ChEMBL ID: CHEMBL524662)

GUID

https://w3id.org/psnpbind/variant/500/ligand/CHEMBL524662

PDB ID

2c3i

Variant Type

GB48D

Ligand ID (ChEMBL ID)

CHEMBL524662

Ligand Similarity* to the one in the experimentally obtained structure of the 2c3i complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.625

Binding Affinity

  • Conformer 1: -10.3 Kcal/Mol
    Conformer 2: -9.9 Kcal/Mol
    Conformer 3: -9.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.5 Kcal/Mol