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Literature summary extracted from

  • Devi, P.B.; Jogula, S.; Reddy, A.P.; Saxena, S.; Sridevi, J.P.; Sriram, D.; Yogeeswari, P.
    Design of novel Mycobacterium tuberculosis pantothenate synthetase inhibitors virtual screening, synthesis and in vitro biological activities (2015), Mol. Inform., 34, 147-159 .
    View publication on PubMed

Cloned(Commentary)

EC Number Cloned (Comment) Organism
6.3.2.1 gene panC, recombinant His6-tagged enzyme expression in Escherichia coli strain BL21(DE3) Mycobacterium tuberculosis

Crystallization (Commentary)

EC Number Crystallization (Comment) Organism
6.3.2.1 crystal structure analysis of the enzyme co-crystallized with (2-[(1-benzofuran-2-yl-sulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl)acetic acid, PDB ID 3IVX, determined at a resolution of 1.73 A, and usage of the structure for enzyme-ligand binding structure predictions in molecular docking Mycobacterium tuberculosis

Inhibitors

EC Number Inhibitors Comment Organism Structure
6.3.2.1 (4R)-2-[(2-anilinoprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
-
 Mycobacterium tuberculosis
6.3.2.1 2-(4-bromophenyl)-2-oxoethyl 2-[4-[2-(4-bromophenyl)-2-oxoethoxy]-4-oxobutanamido]benzoate
-
 Mycobacterium tuberculosis
6.3.2.1 2-[(2Z)-2-[(5-8[(benzenesulfonyl)amino]methyl]furan-2-yl)methylidene]hydrazinyl]-N-(4-ethoxyphenyl)-2-oxoacetamide
-
 Mycobacterium tuberculosis
6.3.2.1 3-[(R)-[1-(2-methoxyethyl)-1H-tetrazol-5-yl][4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-8-methylquinolin-2(1H)-one
-
 Mycobacterium tuberculosis
6.3.2.1 3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl][1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl]-8-methyl-3,4-dihydroquinolin-2(1H)-one
-
 Mycobacterium tuberculosis
6.3.2.1 4-(4-chlorobenzoyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-[(2R)-oxolan-2-yl]-1,5-dihydro-2H-pyrrol-2-one
-
 Mycobacterium tuberculosis
6.3.2.1 7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-[[(2Z)-2-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinyl]methyl]-3,7-dihydro-1H-purine-2,6-dione
-
 Mycobacterium tuberculosis
6.3.2.1 7-[(R)-[4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl][4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl]-7,8-dihydro-2H-[1,3]dioxolo[4,5-g]quinolin-6(5H)-one
-
 Mycobacterium tuberculosis
6.3.2.1 benzyl (1-[[1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl)carbamate
-
 Mycobacterium tuberculosis
6.3.2.1 methyl 4-(2-[[(naphthalen-1-yl)oxy]acetyl]hydrazinesulfonyl)benzoate
-
 Mycobacterium tuberculosis
6.3.2.1 additional information development of inhibitors active against the enzyme using energy based pharmacophore modeling of the available protein-inhibitor complex (3IVX) and virtual screening of a large commercial library. The e-pharmacophore model consists of a ring aromatic, negative ionizable, and acceptor sites. Inhibitor structure optimization, molecular docking. Determinations of MIC values and cytotoxicity against HEK-293 cells for the inhibitors, overview Mycobacterium tuberculosis
6.3.2.1 N-(3-benzamidobenzoyl)tryptophan
-
 Mycobacterium tuberculosis
6.3.2.1 N-[2-(4-methylbenzamido)benzoyl]-D-tryptophan
-
 Mycobacterium tuberculosis
6.3.2.1 N-[3-(2-chlorobenzamido)benzoyl]tryptophan
-
 Mycobacterium tuberculosis
6.3.2.1 N-[3-(2-fluorobenzamido)benzoyl]tryptophan
-
 Mycobacterium tuberculosis
6.3.2.1 N-[3-(3-chlorobenzamido)benzoyl]tryptophan
-
 Mycobacterium tuberculosis
6.3.2.1 N-[3-(3-nitrobenzamido)benzoyl]tryptophan
-
 Mycobacterium tuberculosis
6.3.2.1 N-[3-(4-chlorobenzamido)benzoyl]tryptophan
-
 Mycobacterium tuberculosis
6.3.2.1 N-[3-(4-fluorobenzamido)benzoyl]tryptophan
-
 Mycobacterium tuberculosis
6.3.2.1 N-[3-(4-nitrobenzamido)benzoyl]tryptophan
-
 Mycobacterium tuberculosis
6.3.2.1 N-[3-(4-tert-butylbenzamido)benzoyl]tryptophan
-
 Mycobacterium tuberculosis
6.3.2.1 N-[3-([[(furan-2-yl)oxy]carbonyl]amino)benzoyl]tryptophan
-
 Mycobacterium tuberculosis
6.3.2.1 N-[3-[(cyclohexanecarbonyl)amino]benzoyl]tryptophan
-
 Mycobacterium tuberculosis
6.3.2.1 N-[3-[(cyclopentanecarbonyl)amino]benzoyl]tryptophan
-
 Mycobacterium tuberculosis
6.3.2.1 N-[3-[(pyrazine-2-carbonyl)amino]benzoyl]tryptophan
-
 Mycobacterium tuberculosis
6.3.2.1 N-[3-[(thiophene-2-carbonyl)amino]benzoyl]tryptophan
-
 Mycobacterium tuberculosis
6.3.2.1 N-[3-[2-(4-methoxyphenyl)acetamido]benzoyl]tryptophan
-
 Mycobacterium tuberculosis
6.3.2.1 N-[3-[2-(trifluoromethyl)benzamido]benzoyl]tryptophan
-
 Mycobacterium tuberculosis
6.3.2.1 N-[4-[(2-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl)(2-phenylethyl)sulfamoyl]phenyl]acetamide
-
 Mycobacterium tuberculosis
6.3.2.1 N-[7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]-D-alanine
-
 Mycobacterium tuberculosis
6.3.2.1 N1-[(furan-2-yl)methyl]-N2-([3-[(3-[[(furan-2-yl)methyl]amino]-2,3-dioxopropyl)amino]phenyl]methyl)ethanediamide
-
 Mycobacterium tuberculosis

Metals/Ions

EC Number Metals/Ions Comment Organism Structure
6.3.2.1 Mg2+ required Mycobacterium tuberculosis

Natural Substrates/ Products (Substrates)

EC Number Natural Substrates Organism Comment (Nat. Sub.) Natural Products Comment (Nat. Pro.) Rev. Reac.
6.3.2.1 ATP + (R)-pantoate + beta-alanine Mycobacterium tuberculosis
-
 AMP + diphosphate + (R)-pantothenate
-
 ?
6.3.2.1 ATP + (R)-pantoate + beta-alanine Mycobacterium tuberculosis ATCC 25618 / H37Rv
-
 AMP + diphosphate + (R)-pantothenate
-
 ?

Organism

EC Number Organism UniProt Comment Textmining
6.3.2.1 Mycobacterium tuberculosis P9WIL5
-
-
6.3.2.1 Mycobacterium tuberculosis ATCC 25618 / H37Rv P9WIL5
-
-

Purification (Commentary)

EC Number Purification (Comment) Organism
6.3.2.1 recombinant His6-tagged enzyme from Escherichia coli strain BL21(DE3) by nickel affinity chromatography Mycobacterium tuberculosis

Substrates and Products (Substrate)

EC Number Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
6.3.2.1 ATP + (R)-pantoate + beta-alanine
-
 Mycobacterium tuberculosis AMP + diphosphate + (R)-pantothenate
-
 ?
6.3.2.1 ATP + (R)-pantoate + beta-alanine
-
 Mycobacterium tuberculosis ATCC 25618 / H37Rv AMP + diphosphate + (R)-pantothenate
-
 ?

Synonyms

EC Number Synonyms Comment Organism
6.3.2.1 PanC
-
 Mycobacterium tuberculosis
6.3.2.1 pantothenate
-
 Mycobacterium tuberculosis
6.3.2.1 synthetase
-
 Mycobacterium tuberculosis

Temperature Optimum [°C]

EC Number Temperature Optimum [°C] Temperature Optimum Maximum [°C] Comment Organism
6.3.2.1 37
-
 assay at Mycobacterium tuberculosis

pH Optimum

EC Number pH Optimum Minimum pH Optimum Maximum Comment Organism
6.3.2.1 7.8
-
 assay at Mycobacterium tuberculosis

Cofactor

EC Number Cofactor Comment Organism Structure
6.3.2.1 ATP
-
 Mycobacterium tuberculosis

IC50 Value

EC Number IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
6.3.2.1 0.00228
-
 pH 7.8, 37°C, recombinant enzyme Mycobacterium tuberculosis N-[3-(4-fluorobenzamido)benzoyl]tryptophan
6.3.2.1 0.00288
-
 pH 7.8, 37°C, recombinant enzyme Mycobacterium tuberculosis N-[3-(3-nitrobenzamido)benzoyl]tryptophan
6.3.2.1 0.00359
-
 pH 7.8, 37°C, recombinant enzyme Mycobacterium tuberculosis N-(3-benzamidobenzoyl)tryptophan
6.3.2.1 0.00445
-
 pH 7.8, 37°C, recombinant enzyme Mycobacterium tuberculosis N-[3-(4-tert-butylbenzamido)benzoyl]tryptophan
6.3.2.1 0.00521
-
 pH 7.8, 37°C, recombinant enzyme Mycobacterium tuberculosis N-[3-(4-chlorobenzamido)benzoyl]tryptophan
6.3.2.1 0.00562
-
 pH 7.8, 37°C, recombinant enzyme Mycobacterium tuberculosis N-[3-(2-fluorobenzamido)benzoyl]tryptophan
6.3.2.1 0.00682
-
 pH 7.8, 37°C, recombinant enzyme Mycobacterium tuberculosis N-[3-([[(furan-2-yl)oxy]carbonyl]amino)benzoyl]tryptophan
6.3.2.1 0.00714
-
 pH 7.8, 37°C, recombinant enzyme Mycobacterium tuberculosis N-[3-[(cyclopentanecarbonyl)amino]benzoyl]tryptophan
6.3.2.1 0.00774
-
 pH 7.8, 37°C, recombinant enzyme Mycobacterium tuberculosis N-[3-[(cyclohexanecarbonyl)amino]benzoyl]tryptophan
6.3.2.1 0.00852
-
 pH 7.8, 37°C, recombinant enzyme Mycobacterium tuberculosis N-[3-[2-(trifluoromethyl)benzamido]benzoyl]tryptophan
6.3.2.1 0.0093
-
 pH 7.8, 37°C, recombinant enzyme Mycobacterium tuberculosis N-[3-[(thiophene-2-carbonyl)amino]benzoyl]tryptophan
6.3.2.1 0.00954
-
 pH 7.8, 37°C, recombinant enzyme Mycobacterium tuberculosis N-[3-(4-nitrobenzamido)benzoyl]tryptophan
6.3.2.1 0.01006
-
 pH 7.8, 37°C, recombinant enzyme Mycobacterium tuberculosis N-[3-(2-chlorobenzamido)benzoyl]tryptophan
6.3.2.1 0.01068
-
 pH 7.8, 37°C, recombinant enzyme Mycobacterium tuberculosis N-[3-[(pyrazine-2-carbonyl)amino]benzoyl]tryptophan
6.3.2.1 0.01087
-
 pH 7.8, 37°C, recombinant enzyme Mycobacterium tuberculosis N-[3-(3-chlorobenzamido)benzoyl]tryptophan
6.3.2.1 0.01563
-
 pH 7.8, 37°C, recombinant enzyme Mycobacterium tuberculosis N-[3-[2-(4-methoxyphenyl)acetamido]benzoyl]tryptophan

General Information

EC Number General Information Comment Organism
6.3.2.1 metabolism the pantothenate synthetase is involved in the pantothenate biosynthetic pathway Mycobacterium tuberculosis
6.3.2.1 physiological function pantothenate synthetase, an enzyme that is involved in the pantothenate biosynthetic pathway, is essential for the virulence and persistent growth of Mycobacterium tuberculosis Mycobacterium tuberculosis