Protein-ligand Complex:
Protein (PDB ID: 2hb1 - Variant: PA180S)
& Ligand (ChEMBL ID: CHEMBL56469)

GUID

https://w3id.org/psnpbind/variant/524/ligand/CHEMBL56469

PDB ID

2hb1

Variant Type

PA180S

Ligand ID (ChEMBL ID)

CHEMBL56469

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
0.63

Binding Affinity

  • Conformer 1: -8.0 Kcal/Mol
    Conformer 2: -7.8 Kcal/Mol
    Conformer 3: -7.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.9 Kcal/Mol