Protein-ligand Complex:
Protein (PDB ID: 5c28 - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL404217)

GUID

https://w3id.org/psnpbind/variant/711/ligand/CHEMBL404217

PDB ID

5c28

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL404217

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
0.619048

Binding Affinity

  • Conformer 1: -9.2 Kcal/Mol
    Conformer 2: -8.8 Kcal/Mol
    Conformer 3: -8.5 Kcal/Mol

Binding Affinities Against Other 5c28 Variants

YA514F Conformer 1: -9.1 Kcal/Mol
GA718V Conformer 1: -9.3 Kcal/Mol
VA723M Conformer 1: -9.1 Kcal/Mol
YA728S Conformer 1: -8.9 Kcal/Mol
TA623A Conformer 1: -9.3 Kcal/Mol
LA625V Conformer 1: -8.6 Kcal/Mol
LA665F Conformer 1: -9.0 Kcal/Mol
SA667C Conformer 1: -9.3 Kcal/Mol
TA678M Conformer 1: -9.3 Kcal/Mol
MA704I Conformer 1: -8.9 Kcal/Mol
VA712A Conformer 1: -9.2 Kcal/Mol
LA717F Conformer 1: -9.0 Kcal/Mol