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Literature summary for 6.3.2.1 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
Search for more literature for 6.3.2.1

Cloned(Commentary)

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

Crystallization (Commentary)

Crystallization (Comment) Organism
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

Inhibitors Comment Organism Structure
(4R)-2-[(2-anilinoprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
-
 Mycobacterium tuberculosis
2-(4-bromophenyl)-2-oxoethyl 2-[4-[2-(4-bromophenyl)-2-oxoethoxy]-4-oxobutanamido]benzoate
-
 Mycobacterium tuberculosis
2-[(2Z)-2-[(5-8[(benzenesulfonyl)amino]methyl]furan-2-yl)methylidene]hydrazinyl]-N-(4-ethoxyphenyl)-2-oxoacetamide
-
 Mycobacterium tuberculosis
3-[(R)-[1-(2-methoxyethyl)-1H-tetrazol-5-yl][4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-8-methylquinolin-2(1H)-one
-
 Mycobacterium tuberculosis
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
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
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
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
benzyl (1-[[1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl)carbamate
-
 Mycobacterium tuberculosis
methyl 4-(2-[[(naphthalen-1-yl)oxy]acetyl]hydrazinesulfonyl)benzoate
-
 Mycobacterium tuberculosis
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
N-(3-benzamidobenzoyl)tryptophan
-
 Mycobacterium tuberculosis
N-[2-(4-methylbenzamido)benzoyl]-D-tryptophan
-
 Mycobacterium tuberculosis
N-[3-(2-chlorobenzamido)benzoyl]tryptophan
-
 Mycobacterium tuberculosis
N-[3-(2-fluorobenzamido)benzoyl]tryptophan
-
 Mycobacterium tuberculosis
N-[3-(3-chlorobenzamido)benzoyl]tryptophan
-
 Mycobacterium tuberculosis
N-[3-(3-nitrobenzamido)benzoyl]tryptophan
-
 Mycobacterium tuberculosis
N-[3-(4-chlorobenzamido)benzoyl]tryptophan
-
 Mycobacterium tuberculosis
N-[3-(4-fluorobenzamido)benzoyl]tryptophan
-
 Mycobacterium tuberculosis
N-[3-(4-nitrobenzamido)benzoyl]tryptophan
-
 Mycobacterium tuberculosis
N-[3-(4-tert-butylbenzamido)benzoyl]tryptophan
-
 Mycobacterium tuberculosis
N-[3-([[(furan-2-yl)oxy]carbonyl]amino)benzoyl]tryptophan
-
 Mycobacterium tuberculosis
N-[3-[(cyclohexanecarbonyl)amino]benzoyl]tryptophan
-
 Mycobacterium tuberculosis
N-[3-[(cyclopentanecarbonyl)amino]benzoyl]tryptophan
-
 Mycobacterium tuberculosis
N-[3-[(pyrazine-2-carbonyl)amino]benzoyl]tryptophan
-
 Mycobacterium tuberculosis
N-[3-[(thiophene-2-carbonyl)amino]benzoyl]tryptophan
-
 Mycobacterium tuberculosis
N-[3-[2-(4-methoxyphenyl)acetamido]benzoyl]tryptophan
-
 Mycobacterium tuberculosis
N-[3-[2-(trifluoromethyl)benzamido]benzoyl]tryptophan
-
 Mycobacterium tuberculosis
N-[4-[(2-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl)(2-phenylethyl)sulfamoyl]phenyl]acetamide
-
 Mycobacterium tuberculosis
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
N1-[(furan-2-yl)methyl]-N2-([3-[(3-[[(furan-2-yl)methyl]amino]-2,3-dioxopropyl)amino]phenyl]methyl)ethanediamide
-
 Mycobacterium tuberculosis

Metals/Ions

Metals/Ions Comment Organism Structure
Mg2+ required Mycobacterium tuberculosis

Natural Substrates/ Products (Substrates)

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

Organism

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

Purification (Commentary)

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

Substrates and Products (Substrate)

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

Synonyms

Synonyms Comment Organism
PanC
-
 Mycobacterium tuberculosis
pantothenate
-
 Mycobacterium tuberculosis
synthetase
-
 Mycobacterium tuberculosis

Temperature Optimum [°C]

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

pH Optimum

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

Cofactor

Cofactor Comment Organism Structure
ATP
-
 Mycobacterium tuberculosis

IC50 Value

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

General Information

General Information Comment Organism
metabolism the pantothenate synthetase is involved in the pantothenate biosynthetic pathway Mycobacterium tuberculosis
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