catalytic residue

By Targets:	Amino Acid Derivatives (1) Carboxylesterase (CES) (1) Cholinesterase (ChE) (1) HCV (1) Histone Methyltransferase (2) HIV Protease (1) IFNAR (1) Phosphatase (1) PKC (1) SARS-CoV (1) Sirtuin (1) Thrombin (1)
By Research Areas:	Cancer (5) Cardiovascular Disease (1) Infection (3) Inflammation/Immunology (2) Metabolic Disease (3) Neurological Disease (1)

Cat. No.	Product Name	Target	Research Areas	Chemical Structure

HY-136276

DMNB-caged-Serine	Amino Acid Derivatives	Others
DMNB-caged-Serine is a photocaged amino acid. DMNB-caged-Serine can be used as a catalytic residue, hydrogen bonding partner or site of post-translational modification. DMNB-caged-Serine can be used for the control of protein phosphorylation .

HY-P5489

IGRP(206-214)	IFNAR	Metabolic Disease Inflammation/Immunology
IGRP(206-214) is a biological active peptide. IGRP(206-214) corresponds to residues 206-214 of murine islet-specific glucose-6-phosphatase catalytic subunit-related protein (IGRP). IGRP(206-214) is T cells specific for proinsulin and IGRP induces diabetes in non-obese diabetic (NOD) mice .

HY-117798

LY 806303	Thrombin	Cardiovascular Disease
LY 806303 is a potent and selective inhibitor of human α-thrombin. LY 806303 specifically acylates Ser-205 within the catalytic triad of α-thrombin on the heavy chain and a key site involved in the enzymatic activity of thrombin. The mechanism of action of LY 806303 as an enzyme inhibitor is through the specific acylation of this catalytic serine residue .

HY-N12776

Illudalic acid	Phosphatase	Cancer
Illudalic acid is a potent and selective Leukocyte antigen-related (LAR) phosphatase inhibitor with an IC₅₀ value of 1.30 µM. Illudalic acid inhibits LAR phosphatase through covalent ligation to the catalytic cysteine residue .

HY-P4035

HCV NS4A Protein (18-40) (JT strain)	HCV	Infection
HCV NS4A Protein (18-40) (JT strain) is an HCV NS4A peptide, which comprised residues 18 to 40 of the NS4A protein and is known to increase the catalytic efficiency of NS3 protease .

HY-113732

Kazinol F	SARS-CoV	Infection Inflammation/Immunology
Kazinol F is a polyphenol from Broussonetia papyrifera. Kazinol F also is an effective Mpro inhibitor. Kazinol F has interaction with both the catalytic residues (His41 and Cys145) of Mpro and exhibits good binding affinity. Kazinol F can be used for the research of COVID-19 .

HY-P10463

ssK36	Histone Methyltransferase	Cancer
ssK36 is a supersubstrate peptide of the histone methyltransferase (SET) domain protein 2 (SETD2), and ssK36 is designed for the SETD2 protein, a specific PKMT. It is responsible in human cells for adding methyl groups to the 36th lysine residue of histone H3 (H3K36) to form H3K36me3. ssK36 can be methylated by SETD2 at a rate more than 100 times faster than the natural substrate H3K36. ssK36 can be used to study the catalytic mechanism of PKMTs, especially substrate specificity and catalytic efficiency .

HY-173263

AChE-IN-86	Cholinesterase (ChE)	Neurological Disease
AChE-IN-86 (Compound 6f) is an inhibitor of enzyme acetylcholinesterase (AChE) with IC₅₀ values of 25.33 μg/mL. AChE-IN-86 exerts inhibitory activity against AChE through forming hydrogen bonds, π-π and π-alkyl interactions with amino acid residues at the key catalytic sites of AChE. AChE-IN-86 can be used for Alzheimer's disease study .

HY-124308

PS315	PKC	Cancer
PS315, a derivative of PS48 (HY-15967), is an allosteric PKC inhibitor by binding to the PIF-pocket of aPKC and inducing a displacement of the active site residue Lys111. PS315 inhibits the full-length and catalytic domain constructs of PKC_ζ (IC₅₀=10 μM) and PKC_η (IC₅₀=30 μM). PS315 has anti-cancer activity .

HY-175031

GRL-07524	HIV Protease	Infection
GRL-07524 (Compound 4e) is a potent inhibitor of HIV-1 protease (K_i = 0.22 nM). GRL-07524 contains oxaspirocyclic carbamates as the P2 ligands. GRL-07524 exhibits good antiviral activity with an EC₅₀ = 210 nM. GRL-07524 binds to the HIV-1 PR active site in one of the four symmetry independent molecules along with key catalytic residues .

HY-169846

CL5D	Sirtuin	Metabolic Disease
CL5D is an activator of protein deacetylase SIRT6. CL5D can significantly enhance the deacetylation activity of SIRT6 and improve its catalytic efficiency. CL5D regulates SIRT6 activity by promoting conformational changes, especially dependent on the role of Arg-65 residue. CL5D can be used to study the activation mechanism of SIRT6 and its function in metabolism, DNA repair and aging .

HY-164144

EPZ033294	Histone Methyltransferase	Cancer
EPZ033294 is an inhibitor of SYMD2 (IC₅₀ is 3.9 nM). SYMD2 itself has catalytic activity and can methylate the lysine residue of BTF3 to BTF3me1, which was experimentally demonstrated by detecting an IC₅₀ of 2.9 nM for inhibition of BTF3ME1 by SYMD2, indicating an active inhibition of SYMD2 by EPZ033294. EPZ033294 (0-50 µM) has an inhibitory effect on SYMD2 and a concentration-dependent inhibitory effect in 293T .

HY-173267

CES2A-IN-2	Carboxylesterase (CES)	Metabolic Disease Cancer
CES2A-IN-2 (compound 14n) is an orally active, highly specific, irreversible and covalent CES2A inhibitor with an IC₅₀ of 0.04 nM for human CES2A. CES2A-IN-2 covalently binds to CES2A by specifically targeting the catalytic serine residue (Ser-228). CES2A-IN-2 can significantly ameliorate Irinotecan-triggered gut toxicity (ITGT) without diminishing the anti-tumor effects of Irinotecan (HY-16562) in tumor-bearing mice .

Cat. No.	Product Name

HY-L914

Serine/Threonine Focused Covalent Fragment Library	3,294 compounds
In the research of covalent inhibitors targeting serine and threonine, scientists have found that the nucleophilicity of these hydroxyl groups is significantly enhanced due to the influence of their surrounding environment. This results in higher activity during catalytic reactions. Aspirin, which targets the non-catalytic domain serine (Ser529 in human COX1) of cyclooxygenase, exerts its anti-inflammatory effect through covalent binding. β-lactam antibiotics, which targets the catalytic domain serine of penicillin-binding proteins, interferes with bacterial cell wall synthesis. Through careful selection, we constructed a structural filter containing over 110 electrophilic groups. By analyzing the electrophilic fragments selected by the structural filter, we removed any molecules with trivial or undesirable structural features. Ultimately, we obtained 3,300 fragment molecules which can target serine and threonine residues and can be used for fragment-based covalent drug discovery.

Serine/Threonine Focused Covalent Fragment Library

3,294 compounds

In the research of covalent inhibitors targeting serine and threonine, scientists have found that the nucleophilicity of these hydroxyl groups is significantly enhanced due to the influence of their surrounding environment. This results in higher activity during catalytic reactions. Aspirin, which targets the non-catalytic domain serine (Ser529 in human COX1) of cyclooxygenase, exerts its anti-inflammatory effect through covalent binding. β-lactam antibiotics, which targets the catalytic domain serine of penicillin-binding proteins, interferes with bacterial cell wall synthesis.

Through careful selection, we constructed a structural filter containing over 110 electrophilic groups. By analyzing the electrophilic fragments selected by the structural filter, we removed any molecules with trivial or undesirable structural features. Ultimately, we obtained 3,300 fragment molecules which can target serine and threonine residues and can be used for fragment-based covalent drug discovery.

Cat. No.	Product Name	Target	Research Area

HY-P5489

IGRP(206-214)	IFNAR	Metabolic Disease Inflammation/Immunology
IGRP(206-214) is a biological active peptide. IGRP(206-214) corresponds to residues 206-214 of murine islet-specific glucose-6-phosphatase catalytic subunit-related protein (IGRP). IGRP(206-214) is T cells specific for proinsulin and IGRP induces diabetes in non-obese diabetic (NOD) mice .

HY-P4035

HCV NS4A Protein (18-40) (JT strain)	HCV	Infection
HCV NS4A Protein (18-40) (JT strain) is an HCV NS4A peptide, which comprised residues 18 to 40 of the NS4A protein and is known to increase the catalytic efficiency of NS3 protease .

HY-P5427

EAC3I	Peptides	Others
EAC3I is a biological active peptide. (The autocamtide-3 derived inhibitory peptide (EAC3I) sequence (KKALHRQEAVDAL) mimics the autoinhibitory region of the CaMKII regulatory domain (residues 278–290) and acts by competitively binding to the catalytic site.)

HY-P10463

ssK36	Histone Methyltransferase	Cancer
ssK36 is a supersubstrate peptide of the histone methyltransferase (SET) domain protein 2 (SETD2), and ssK36 is designed for the SETD2 protein, a specific PKMT. It is responsible in human cells for adding methyl groups to the 36th lysine residue of histone H3 (H3K36) to form H3K36me3. ssK36 can be methylated by SETD2 at a rate more than 100 times faster than the natural substrate H3K36. ssK36 can be used to study the catalytic mechanism of PKMTs, especially substrate specificity and catalytic efficiency .

Cat. No.	Product Name	Category	Target	Chemical Structure

HY-N12776

Illudalic acid	Structural Classification Microorganisms Terpenoids Sesquiterpenes Source classification	Phosphatase
Illudalic acid is a potent and selective Leukocyte antigen-related (LAR) phosphatase inhibitor with an IC₅₀ value of 1.30 µM. Illudalic acid inhibits LAR phosphatase through covalent ligation to the catalytic cysteine residue .

HY-113732

Kazinol F	Structural Classification Source classification Phenols Polyphenols Plants Moraceae Broussonetia papyrifera (Linnaeus) L'Heritier ex Ventenat	SARS-CoV
Kazinol F is a polyphenol from Broussonetia papyrifera. Kazinol F also is an effective Mpro inhibitor. Kazinol F has interaction with both the catalytic residues (His41 and Cys145) of Mpro and exhibits good binding affinity. Kazinol F can be used for the research of COVID-19 .

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