Protein-ligand Complex:
Protein (PDB ID: 2hb1 - Variant: SA222C)
& Ligand (ChEMBL ID: CHEMBL3765398)

GUID

https://w3id.org/psnpbind/variant/529/ligand/CHEMBL3765398

PDB ID

2hb1

Variant Type

SA222C

Ligand ID (ChEMBL ID)

CHEMBL3765398

Ligand Similarity* to the one in the experimentally obtained structure of the 2hb1 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.637255

Binding Affinity

  • Conformer 1: -7.9 Kcal/Mol
    Conformer 2: -7.6 Kcal/Mol
    Conformer 3: -7.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.1 Kcal/Mol