BIOPEP-UWM: Report

ID 318
Name Predicted anti-inflammatory peptide
sequence
IR
Function:
Predicted ligand of glucocorticoid receptor (PDB ID: 1PQ3)
 
Number of residues
2
Activity code
ai
Activity :
anti inflammatory
Chemical mass 287.3576 Monoisotopic mass 287.1952
EC50 :
0.00 µM


Bibliographic data:
Authors
Aguilar-Toalá J. E., Cruz-Narváez Y., Quintanar-Guerrero D., Liceaga A. M., Zambrano-Zaragoza M. L.
Title
In silico bioactivity analysis of peptide fractions derived from brewer’s spent grain hydrolysates. Int. J. Food Sci. Technol., 59, 2804–2815, 2024
Year Source
2024 Journal


Additional information:
BIOPEP-UWM Virtual database


SMILES: [H][C@](N)([C@@H](C)CC)C(=O)N[C@@]([H])(CCCNC(N)=N)C(O)=O

InChI=1S/C12H25N5O3/c1-3-7(2)9(13)10(18)17-8(11(19)20)5-4-6-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/t7-,8-,9-/m0/s1

InChIKey=HYXQKVOADYPQEA-CIUDSAMLSA-N


Bioactivity predicted by molecular docking


Inhibitor of Angiotensin-Converting Enzyme (ACE) (EC 3.4.15.1) (MEROPS ID: M02-001) according to the AHTPDB database; BIOPEP-UWM database of bioactive peptides (ID 3258); the EROP-Moscow database
Antioxidative peptide according to the BIOPEP-UWM database of bioactive peptides (ID 8215)
Inhibitor of Renin (EC 3.4.23.15) (MEROPS ID A01.007) according to the BIOPEP-UWM database of bioactive peptides (ID 8246)
Inhibitor of calmodulin-dependent phosphodiesterase 1 (CaMPDE) (EC 3.1.4.17) according to the BIOPEP-UWM database of bioactive peptides (ID 8247)
Inhibitor of Dipeptidyl Peptidase IV (EC 3.4.14.5) (MEROPS ID: S09.003) according to the BIOPEP-UWM database of bioactive peptides (ID 8806)


Database reference:
AHTPDB: ID 1148, 1433, 1508, 3163, 3195, 3501, 3566, 3958, 4082, 5596, 5859

BioPepDB: ID biopep00580

BIOPEP-UWM database of bioactive peptides: ID 3258; 8215; 8246; 8247; 8806

BRENDA: Ligand Ile-Arg

ChEBI: ID 74061

ChemSpider: ID 5384711

EROP-Moscow: ID E09248

MBPDB: peptide IR

PubChem: CID 7021814

SATPdb: ID satpdb20125