Protein-ligand Complex:
Protein (PDB ID: 2y5h - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL366358)

GUID

https://w3id.org/psnpbind/variant/707/ligand/CHEMBL366358

PDB ID

2y5h

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL366358

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
0.652361

Binding Affinity

  • Conformer 1: -10.9 Kcal/Mol
    Conformer 2: -10.8 Kcal/Mol
    Conformer 3: -9.1 Kcal/Mol

Binding Affinities Against Other 2y5h Variants

GA218C Conformer 1: -9.7 Kcal/Mol
VA17M Conformer 1: -10.1 Kcal/Mol
RA143C Conformer 1: -9.2 Kcal/Mol
RA143G Conformer 1: -9.9 Kcal/Mol
RA143H Conformer 1: -10.4 Kcal/Mol
EA147K Conformer 1: -10.6 Kcal/Mol
VA160A Conformer 1: -10.5 Kcal/Mol
IA175V Conformer 1: -8.0 Kcal/Mol
MA180V Conformer 1: -8.3 Kcal/Mol
AA190G Conformer 1: -8.4 Kcal/Mol
QA192L Conformer 1: -9.8 Kcal/Mol
GA196R Conformer 1: -10.1 Kcal/Mol
HA57P Conformer 1: -10.1 Kcal/Mol
GA197D Conformer 1: -9.7 Kcal/Mol
GA197S Conformer 1: -10.5 Kcal/Mol
GA197V Conformer 1: -9.8 Kcal/Mol
IA212M Conformer 1: -9.8 Kcal/Mol
VA213I Conformer 1: -10.7 Kcal/Mol
GA216A Conformer 1: -8.3 Kcal/Mol
GA218V Conformer 1: -9.9 Kcal/Mol
CA220F Conformer 1: -8.5 Kcal/Mol
AA221T Conformer 1: -10.5 Kcal/Mol
QA61H Conformer 1: -8.3 Kcal/Mol
RA222C Conformer 1: -10.0 Kcal/Mol
IA227L Conformer 1: -10.2 Kcal/Mol
TA229S Conformer 1: -8.5 Kcal/Mol
TA95I Conformer 1: -11.0 Kcal/Mol
KA96R Conformer 1: -7.4 Kcal/Mol
YA99H Conformer 1: -10.1 Kcal/Mol
DA100H Conformer 1: -10.0 Kcal/Mol
DA102N Conformer 1: -10.1 Kcal/Mol
DA102E Conformer 1: -10.4 Kcal/Mol