Protein-ligand Complex:
Protein (PDB ID: 4m0y - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL3287198)

GUID

https://w3id.org/psnpbind/variant/717/ligand/CHEMBL3287198

PDB ID

4m0y

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL3287198

Ligand Similarity* to the one in the experimentally obtained structure of the 4m0y complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.668016

Binding Affinity

  • Conformer 1: -8.4 Kcal/Mol
    Conformer 2: -8.2 Kcal/Mol
    Conformer 3: -8.0 Kcal/Mol

Binding Affinities Against Other 4m0y Variants

VA388M Conformer 1: -7.9 Kcal/Mol
GA375A Conformer 1: -8.6 Kcal/Mol
EA436K Conformer 1: -8.6 Kcal/Mol
EA436Q Conformer 1: -8.4 Kcal/Mol
MA438L Conformer 1: -8.6 Kcal/Mol
EA439G Conformer 1: -8.7 Kcal/Mol
HA440Q Conformer 1: -9.0 Kcal/Mol
GA441S Conformer 1: -8.6 Kcal/Mol
DA445E Conformer 1: -8.5 Kcal/Mol
DA445Y Conformer 1: -8.3 Kcal/Mol
NA487K Conformer 1: -8.6 Kcal/Mol
VA377A Conformer 1: -8.7 Kcal/Mol
HA378R Conformer 1: -8.5 Kcal/Mol
HA378N Conformer 1: -8.5 Kcal/Mol
IA390V Conformer 1: -8.7 Kcal/Mol
QA420K Conformer 1: -8.2 Kcal/Mol
VA434G Conformer 1: -9.0 Kcal/Mol
FA435S Conformer 1: -9.6 Kcal/Mol