Protein-ligand Complex:
Protein (PDB ID: 2c3i - Variant: SB54T)
& Ligand (ChEMBL ID: CHEMBL534090)

GUID

https://w3id.org/psnpbind/variant/506/ligand/CHEMBL534090

PDB ID

2c3i

Variant Type

SB54T

Ligand ID (ChEMBL ID)

CHEMBL534090

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
0.765027

Binding Affinity

  • Conformer 1: -2.9 Kcal/Mol
    Conformer 2: -2.6 Kcal/Mol
    Conformer 3: -2.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -3.0 Kcal/Mol