Protein-ligand Complex:
Protein (PDB ID: 2c3i - Variant: SB54T)
& Ligand (ChEMBL ID: CHEMBL1222851)

GUID

https://w3id.org/psnpbind/variant/506/ligand/CHEMBL1222851

PDB ID

2c3i

Variant Type

SB54T

Ligand ID (ChEMBL ID)

CHEMBL1222851

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
0.728723

Binding Affinity

  • Conformer 1: -9.6 Kcal/Mol
    Conformer 2: -9.4 Kcal/Mol
    Conformer 3: -9.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.2 Kcal/Mol