Protein-ligand Complex:
Protein (PDB ID: 2hb1 - Variant: YA46H)
& Ligand (ChEMBL ID: CHEMBL4066076)

GUID

https://w3id.org/psnpbind/variant/516/ligand/CHEMBL4066076

PDB ID

2hb1

Variant Type

YA46H

Ligand ID (ChEMBL ID)

CHEMBL4066076

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
0.61

Binding Affinity

  • Conformer 1: -5.7 Kcal/Mol
    Conformer 2: -5.4 Kcal/Mol
    Conformer 3: -5.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.1 Kcal/Mol