Protein-ligand Complex:
Protein (PDB ID: 2y5h - Variant: DA100H)
& Ligand (ChEMBL ID: CHEMBL226931)

GUID

https://w3id.org/psnpbind/variant/93/ligand/CHEMBL226931

PDB ID

2y5h

Variant Type

DA100H

Ligand ID (ChEMBL ID)

CHEMBL226931

Ligand Similarity* to the one in the experimentally obtained structure of the 2y5h complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.760163

Binding Affinity

  • Conformer 1: -7.4 Kcal/Mol
    Conformer 2: -7.0 Kcal/Mol
    Conformer 3: -6.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.1 Kcal/Mol