2.3.1.122: trehalose O-mycolyltransferase
This is an abbreviated version!
For detailed information about trehalose O-mycolyltransferase, go to the full flat file.
Word Map on EC 2.3.1.122
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2.3.1.122
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tuberculosis
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mycobacterium
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bovis
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esat-6
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antigen-specific
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ifn-gamma
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bacille
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ankara
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prime-boost
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mva85a
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immunodominant
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mycolylation
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bcg-vaccinated
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mycolic
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tuberculin
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booster
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polyfunctional
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aerosol
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bcg-primed
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calmette-guerin
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elispot
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drug development
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th1-type
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fibronectin-binding
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bcg-induced
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medicine
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tuberculosis-infected
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biotechnology
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dimycolate
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post-vaccination
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ifn-gamma-producing
- 2.3.1.122
- tuberculosis
- mycobacterium
- bovis
-
esat-6
-
antigen-specific
- ifn-gamma
-
bacille
- ankara
-
prime-boost
-
mva85a
-
immunodominant
-
mycolylation
-
bcg-vaccinated
-
mycolic
-
tuberculin
-
booster
-
polyfunctional
-
aerosol
-
bcg-primed
- calmette-guerin
-
elispot
- drug development
-
th1-type
-
fibronectin-binding
-
bcg-induced
- medicine
-
tuberculosis-infected
- biotechnology
-
dimycolate
-
post-vaccination
-
ifn-gamma-producing
Reaction
2 alpha,alpha-trehalose 6-mycolate = +
Synonyms
Ag85A, ag85C, alpha,alpha'-trehalose 6-monomycolate:alpha,alpha'-trehalose mycolyltransferase, antigen 85A, antigen 85C, cg0413, CMT1, corynomycoloyl transferase C, FbpA mycolyltransferase, mycoloyl transferase, mycolyl-transferase Ag85A, mycolyltransferase, mycolyltransferase, trehalose 6-monomycolate-trehalose, MytC
ECTree
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Inhibitors
Inhibitors on EC 2.3.1.122 - trehalose O-mycolyltransferase
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(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-methyl ethyl butylphosphonate
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IC50: 0.010 mM
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-methyl ethyl tetradecylphosphonate
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IC50: 0.0410 mM
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl ethyl heptylphosphonate
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IC50: 0.0013 mM
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl ethyl nonylphosphonate
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IC50: 0.0871 mM
(2S)-N-hydroxy-1-[4-(1,1'-biphenyl)-3,6-dihydropyridine-1(2H)-sulfonyl]piperidine-2-carboxamide
compound identified by virtual screening, shows considerable hydrogen bonds with Ag85C during 100 ns simulation and predicted to be non-hepatotoxic, non-carcinogen, non-mutagenic and non-cytotoxic
1-[(2S)-2-benzyl-2-(hydroxymethyl)morpholin-4-yl]-2-pyrimidin-2-yloxyethanone
compound identified by virtual screening, shows considerable hydrogen bonds with Ag85C during 100 ns simulation and predicted to be non-hepatotoxic, non-carcinogen, non-mutagenic and non-cytotoxic
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-ethyl ethyl butylphosphonate
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IC50: 0.0507 mM
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-ethyl ethyl nonylphosphonate
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IC50: 0.0257 mM
2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
i.e. I3-AG85, enzyme inhibition leads to accumulation of trehalose monomycolate and disruption of the bacterial envelope, I3-AG85 also inhibits Mycobacterium tuberculosis survival in infected primary macrophages. Binding of I3-AG85 to Ag85C is similar to its binding to the artificial substrate octylthioglucoside, overview
2-[[[(3R*,4R*)-4-(hydroxymethyl)-1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]methyl](methyl)amino]ethanol
compound identified by virtual screening, shows considerable hydrogen bonds with Ag85C during 100 ns simulation and predicted to be non-hepatotoxic, non-carcinogen, non-mutagenic and non-cytotoxic
6-azido-6-deoxytrehalose
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inhibits all three members of Ag85 complex in vitro
ethyl hydrogen 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butylphosphonate
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IC50: 0.110 mM
tetrahydrolipstatin
covalent inhibition. The enzyme undergoes structural changes upon acylation, and positioning of the peptidyl arm of tetrahydrolipstain limits hydrolysis of the acyl-enzyme adduct
Tween 80
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strong, might disrupt necessary structure of the TM vesicle/micelle
[(1R,2S,4S,5S,7R,9S,10S)-12-(hydroxymethyl)-4,5,15-trimethoxy-4,5-dimethyl-3,6,17-trioxatetracyclo[8.7.0.02,7.011,16]heptadeca-11,13,15-trien-9-yl]methanol
compound identified by virtual screening, shows considerable hydrogen bonds with Ag85C during 100 ns simulation and predicted to be non-hepatotoxic, non-carcinogen, non-mutagenic and non-cytotoxic
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design of mechanism-based inhibitors, growth inhibition assay, molecular docking, overview
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additional information
design of mechanism-based inhibitors, growth inhibition assay, molecular docking, 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl 1-butanesulfonate and 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl 1-octanesulfonate show no enzyme inhibition but are selectively cytotoxic against the breast cancer cell line MDA-MB231, overview
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additional information
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inhibitor screening by molecular docking, overview
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additional information
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design and synthesis of a trehalose analogue library for identification of Ag85 inhibitors, modifications of the trehalose scaffold, overview
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