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Literature summary for 2.6.1.62 extracted from

  • Billones, J.B.; Carrillo, M.C.; Organo, V.G.; Sy, J.B.; Clavio, N.A.; Macalino, S.J.; Emnacen, I.A.; Lee, A.P.; Ko, P.K.; Concepcion, G.P.
    In silico discovery and in vitro activity of inhibitors against Mycobacterium tuberculosis 7,8-diaminopelargonic acid synthase (Mtb BioA) (2017), Drug Des. Devel. Ther., 11, 563-574 .
    View publication on PubMedView publication on EuropePMC

Inhibitors

Inhibitors Comment Organism Structure
(Z)-N-(2-isopropoxyphenyl)-2-oxo-2-((3-(trifluoromethyl)cyclohexyl)amino)acetimidic acid 83% inhibition at 0.01 mg/ml; 83% inhibition at 0.01 mg/ml Mycobacterium tuberculosis
1-[4-[2-(2,5-dimethylbenzene-1-sulfonyl)ethyl]piperazin-1-yl]-4-methylpentan-1-one
-
Mycobacterium tuberculosis
2-(2-acetyl-5-methoxyphenoxy)-N-(1-phenylethyl)propanamide
-
Mycobacterium tuberculosis
2-([2-[(5-ethyl-4-propyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
-
Mycobacterium tuberculosis
2-oxo-6-phenyl-N-[2-[(prop-2-en-1-yl)carbamoyl]phenyl]-1,2-dihydropyridine-3-carboxamide
-
Mycobacterium tuberculosis
3-[3-(2,3-dimethylcyclohexyl)-2-oxopropanamido]-N,2-dimethylbenzamide
-
Mycobacterium tuberculosis
4-(bicyclo[2.2.1]heptan-2-yl)-N-(2-methoxy-5-nitrophenyl)-2-oxopentanamide
-
Mycobacterium tuberculosis
4-fluoro-N-(2H-indazol-6-yl)-3-(pyrrolidine-1-sulfonyl)benzamide
-
Mycobacterium tuberculosis
amiclenomycin
-
Mycobacterium tuberculosis
isopropyl 3-(2-(cyclopentanecarboxamido)propanamido)-3-(4-tolyl)propanoate about 25% inhibition at 0.01 mg/ml Mycobacterium tuberculosis
isopropyl 3-(2-(cyclopentanecarboxamido)propanamido)-3-(p-tolyl)propanoate
-
Mycobacterium tuberculosis
additional information generation of a structure-based pharmacophore model using the three-dimensional crystal structure of DAPA synthase (BioA) (PDB ID: 3TFU), structure optimaztion and computational screening, virtual screening of compound libraries, docking study and enzyme-inhibitor-interaction analysis, overview; not inhibited by rifampicin Mycobacterium tuberculosis
N-(1-isobutyl-1H-pyrazol-5-yl)-5-((2-methoxyphenoxy)methyl)furan-2-carboxamide about 10% inhibition at 0.01 mg/ml Mycobacterium tuberculosis
N-(2-[[2-(2,6-dichlorophenyl)ethyl]amino]-2-oxoethyl)-2-methylbenzamide
-
Mycobacterium tuberculosis
N-(tert-butylcarbamoyl)-N2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]glycinamide
-
Mycobacterium tuberculosis
N-ethyl-N-[(3-methylphenyl)methyl]-N'-[2-(morpholin-4-yl)-2-(oxolan-3-yl)ethyl]urea
-
Mycobacterium tuberculosis
N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-2-(propane-1-sulfonyl)acetamide
-
Mycobacterium tuberculosis
N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-5-(diethylsulfamoyl)-2-fluorobenzamide
-
Mycobacterium tuberculosis
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
-
Mycobacterium tuberculosis
N1-(2,3-dimethylcyclohexyl)-N2-(2-methyl-5-(methylcarbamoyl)phenyl)oxalamide about 75% inhibition at 0.01 mg/ml Mycobacterium tuberculosis

Natural Substrates/ Products (Substrates)

Natural Substrates Organism Comment (Nat. Sub.) Natural Products Comment (Nat. Pro.) Rev. Reac.
pimeloyl-[acyl-carrier protein] + L-alanine Mycobacterium tuberculosis
-
8-amino-7-oxononanoate + CO2 + holo-[acyl-carrier protein]
-
?
pimeloyl-[acyl-carrier protein] + L-alanine Mycobacterium tuberculosis ATCC 25177
-
8-amino-7-oxononanoate + CO2 + holo-[acyl-carrier protein]
-
?
S-adenosyl-L-methionine + 8-amino-7-oxononanoate Mycobacterium tuberculosis
-
S-adenosyl-4-(methylsulfanyl)-2-oxobutanoate + 7,8-diaminononanoate
-
?
S-adenosyl-L-methionine + 8-amino-7-oxononanoate Mycobacterium tuberculosis H37Rv
-
S-adenosyl-4-(methylsulfanyl)-2-oxobutanoate + 7,8-diaminononanoate
-
?
S-adenosyl-L-methionine + 8-amino-7-oxononanoate Mycobacterium tuberculosis ATCC 25618
-
S-adenosyl-4-(methylsulfanyl)-2-oxobutanoate + 7,8-diaminononanoate
-
?

Organism

Organism UniProt Comment Textmining
Mycobacterium tuberculosis A5U255
-
-
Mycobacterium tuberculosis P9WQ81
-
-
Mycobacterium tuberculosis ATCC 25177 A5U255
-
-
Mycobacterium tuberculosis ATCC 25618 P9WQ81
-
-
Mycobacterium tuberculosis H37Rv P9WQ81
-
-

Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
pimeloyl-[acyl-carrier protein] + L-alanine
-
Mycobacterium tuberculosis 8-amino-7-oxononanoate + CO2 + holo-[acyl-carrier protein]
-
?
pimeloyl-[acyl-carrier protein] + L-alanine
-
Mycobacterium tuberculosis ATCC 25177 8-amino-7-oxononanoate + CO2 + holo-[acyl-carrier protein]
-
?
S-adenosyl-L-methionine + 8-amino-7-oxononanoate
-
Mycobacterium tuberculosis S-adenosyl-4-(methylsulfanyl)-2-oxobutanoate + 7,8-diaminononanoate
-
?
S-adenosyl-L-methionine + 8-amino-7-oxononanoate
-
Mycobacterium tuberculosis H37Rv S-adenosyl-4-(methylsulfanyl)-2-oxobutanoate + 7,8-diaminononanoate
-
?
S-adenosyl-L-methionine + 8-amino-7-oxononanoate
-
Mycobacterium tuberculosis ATCC 25618 S-adenosyl-4-(methylsulfanyl)-2-oxobutanoate + 7,8-diaminononanoate
-
?

Synonyms

Synonyms Comment Organism
7,8-diaminopelargonic acid aminotransferase
-
Mycobacterium tuberculosis
7,8-diaminopelargonic acid synthase
-
Mycobacterium tuberculosis
bioA
-
Mycobacterium tuberculosis
DAPA synthase
-
Mycobacterium tuberculosis

Cofactor

Cofactor Comment Organism Structure
pyridoxal 5'-phosphate
-
Mycobacterium tuberculosis
pyridoxal 5'-phosphate PLP, invariant residue Lys283 is covalently linked to the PLP cofactor Mycobacterium tuberculosis

General Information

General Information Comment Organism
metabolism enzyme 7,8-diaminopelargonic acid aminotransferase (BioA) in Mycobacterium tuberculosis is primarily involved in the lipid biosynthesis pathway Mycobacterium tuberculosis