Protein-ligand Complex:
Protein (PDB ID: 5c28 - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL80800)

GUID

https://w3id.org/psnpbind/variant/711/ligand/CHEMBL80800

PDB ID

5c28

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL80800

Ligand Similarity* to the one in the experimentally obtained structure of the 5c28 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.606557

Binding Affinity

  • Conformer 1: -6.0 Kcal/Mol
    Conformer 2: -6.0 Kcal/Mol
    Conformer 3: -5.6 Kcal/Mol

Binding Affinities Against Other 5c28 Variants

YA514F Conformer 1: -6.1 Kcal/Mol
GA718V Conformer 1: -6.1 Kcal/Mol
VA723M Conformer 1: -6.1 Kcal/Mol
YA728S Conformer 1: -6.1 Kcal/Mol
TA623A Conformer 1: -5.7 Kcal/Mol
LA625V Conformer 1: -5.9 Kcal/Mol
LA665F Conformer 1: -6.1 Kcal/Mol
SA667C Conformer 1: -6.0 Kcal/Mol
TA678M Conformer 1: -6.2 Kcal/Mol
MA704I Conformer 1: -6.5 Kcal/Mol
VA712A Conformer 1: -6.0 Kcal/Mol
LA717F Conformer 1: -6.0 Kcal/Mol