Protein-ligand Complex:
Protein (PDB ID: 2y5h - Variant: DA100H)
& Ligand (ChEMBL ID: CHEMBL1760648)

GUID

https://w3id.org/psnpbind/variant/93/ligand/CHEMBL1760648

PDB ID

2y5h

Variant Type

DA100H

Ligand ID (ChEMBL ID)

CHEMBL1760648

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
0.647059

Binding Affinity

  • Conformer 1: -7.4 Kcal/Mol
    Conformer 2: -7.2 Kcal/Mol
    Conformer 3: -7.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.8 Kcal/Mol