Literature summary for 6.1.1.12 extracted from

Gurcha, S.S.; Usha, V.; Cox, J.A.; Fuetterer, K.; Abrahams, K.A.; Bhatt, A.; Alderwick, L.J.; Reynolds, R.C.; Loman, N.J.; Nataraj, V.; Alemparte, C.; Barros, D.; Lloyd, A.J.; Ballell, L.; Hobrath, J.V.; Besra, G.S.
Biochemical and structural characterization of mycobacterial aspartyl-tRNA synthetase AspS, a promising TB drug target (2014), PLoS ONE, 9, e113568 .

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Cloned(Commentary)

Cloned (Comment)	Organism
expressed in Escherichia coli C41 (DE3) cells	Mycolicibacterium smegmatis
expressed in Escherichia coli C41 (DE3) cells	Mycobacterium tuberculosis

Crystallization (Commentary)

Crystallization (Comment)	Organism
sitting drop vapor diffusion method, using 30% (v/v) pentaerythritol ethoxylate, 0.1 M magnesium formate, 0.1 M Tris-HCl, pH 8.5	Mycolicibacterium smegmatis

Inhibitors

Inhibitors	Comment	Organism	Structure
1-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperidine-4-carboxamide	84.3% residual activity at 0.3 mM	Mycobacterium tuberculosis
ethyl 1-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperidine-4-carboxylate	87.5% residual activity at 0.1 mM	Mycobacterium tuberculosis

Natural Substrates/ Products (Substrates)

Natural Substrates	Organism	Comment (Nat. Sub.)	Natural Products	Comment (Nat. Pro.)	Rev.	Reac.
ATP + L-aspartate + tRNAAsp	Mycolicibacterium smegmatis	-	AMP + diphosphate + L-aspartyl-tRNAAsp	-	?
ATP + L-aspartate + tRNAAsp	Mycobacterium tuberculosis	-	AMP + diphosphate + L-aspartyl-tRNAAsp	-	?
ATP + L-aspartate + tRNAAsp	Mycobacterium tuberculosis H37Rv	-	AMP + diphosphate + L-aspartyl-tRNAAsp	-	?

Organism

Organism	UniProt	Comment	Textmining
Mycobacterium tuberculosis	P9WFW3	-	-
Mycobacterium tuberculosis H37Rv	P9WFW3	-	-
Mycolicibacterium smegmatis	-	-	-

Purification (Commentary)

Purification (Comment)	Organism
Ni2+-Sepharose column chromatography	Mycobacterium tuberculosis

Substrates and Products (Substrate)

Substrates	Comment Substrates	Organism	Products	Comment (Products)	Rev.	Reac.
adenosine 5-[beta,gamma-imido]-triphosphate + L-Asp	-	Mycobacterium tuberculosis	AMP-Asp + imidodiphosphate	-	?
adenosine 5-[beta,gamma-imido]-triphosphate + L-Asp	-	Mycobacterium tuberculosis H37Rv	AMP-Asp + imidodiphosphate	-	?
AMP-Asp + diphosphate	-	Mycobacterium tuberculosis	ATP + L-Asp	-	?
AMP-Asp + diphosphate	-	Mycobacterium tuberculosis H37Rv	ATP + L-Asp	-	?
ATP + L-aspartate + tRNAAsp	-	Mycolicibacterium smegmatis	AMP + diphosphate + L-aspartyl-tRNAAsp	-	?
ATP + L-aspartate + tRNAAsp	-	Mycobacterium tuberculosis	AMP + diphosphate + L-aspartyl-tRNAAsp	-	?
ATP + L-aspartate + tRNAAsp	-	Mycobacterium tuberculosis H37Rv	AMP + diphosphate + L-aspartyl-tRNAAsp	-	?

Synonyms

Synonyms	Comment	Organism
Aspartyl-tRNA synthetase	-	Mycolicibacterium smegmatis
Aspartyl-tRNA synthetase	-	Mycobacterium tuberculosis
AspS	-	Mycolicibacterium smegmatis
AspS	-	Mycobacterium tuberculosis

Cofactor

Cofactor	Comment	Organism	Structure
ATP	-	Mycolicibacterium smegmatis
ATP	-	Mycobacterium tuberculosis

IC50 Value

IC50 Value	IC50 Value Maximum	Comment	Organism	Inhibitor	Structure
0.0499	-	at pH 7.6 and 37°C	Mycobacterium tuberculosis	1-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperidine-4-carboxamide
0.0591	-	at pH 7.6 and 37°C	Mycobacterium tuberculosis	ethyl 1-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperidine-4-carboxylate

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Release 2023.1 (January 2023)