Protein-ligand Complex:
Protein (PDB ID: 2hb1 - Variant: VA49I)
& Ligand (ChEMBL ID: CHEMBL2086592)

GUID

https://w3id.org/psnpbind/variant/519/ligand/CHEMBL2086592

PDB ID

2hb1

Variant Type

VA49I

Ligand ID (ChEMBL ID)

CHEMBL2086592

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
0.627451

Binding Affinity

  • Conformer 1: -6.6 Kcal/Mol
    Conformer 2: -6.3 Kcal/Mol
    Conformer 3: -6.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.1 Kcal/Mol