Protein-ligand Complex:
Protein (PDB ID: 2hb1 - Variant: KA116R)
& Ligand (ChEMBL ID: CHEMBL505081)

GUID

https://w3id.org/psnpbind/variant/522/ligand/CHEMBL505081

PDB ID

2hb1

Variant Type

KA116R

Ligand ID (ChEMBL ID)

CHEMBL505081

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
0.601852

Binding Affinity

  • Conformer 1: -5.9 Kcal/Mol
    Conformer 2: -5.8 Kcal/Mol
    Conformer 3: -5.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.3 Kcal/Mol