Protein-ligand Complex:
Protein (PDB ID: 2hb1 - Variant: MA258I)
& Ligand (ChEMBL ID: CHEMBL1079989)

GUID

https://w3id.org/psnpbind/variant/532/ligand/CHEMBL1079989

PDB ID

2hb1

Variant Type

MA258I

Ligand ID (ChEMBL ID)

CHEMBL1079989

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
0.643564

Binding Affinity

  • Conformer 1: -6.7 Kcal/Mol
    Conformer 2: -6.5 Kcal/Mol
    Conformer 3: -6.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.5 Kcal/Mol