Protein-ligand Complex:
Protein (PDB ID: 2hb1 - Variant: IA219T)
& Ligand (ChEMBL ID: CHEMBL243731)

GUID

https://w3id.org/psnpbind/variant/526/ligand/CHEMBL243731

PDB ID

2hb1

Variant Type

IA219T

Ligand ID (ChEMBL ID)

CHEMBL243731

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
0.666667

Binding Affinity

  • Conformer 1: -7.0 Kcal/Mol
    Conformer 2: -6.6 Kcal/Mol
    Conformer 3: -6.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.3 Kcal/Mol