Protein-ligand Complex:
Protein (PDB ID: 2c3i - Variant: GB45S)
& Ligand (ChEMBL ID: CHEMBL1401782)

GUID

https://w3id.org/psnpbind/variant/499/ligand/CHEMBL1401782

PDB ID

2c3i

Variant Type

GB45S

Ligand ID (ChEMBL ID)

CHEMBL1401782

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
0.62

Binding Affinity

  • Conformer 1: -7.3 Kcal/Mol
    Conformer 2: -7.1 Kcal/Mol
    Conformer 3: -6.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.8 Kcal/Mol