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Literature summary for 1.1.1.86 extracted from

  • Krishna, V.S.; Zheng, S.; Rekha, E.M.; Nallangi, R.; Sai Prasad, D.V.; George, S.E.; Guddat, L.W.; Sriram, D.
    Design and development of ((4-methoxyphenyl)carbamoyl) (5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl)amide analogues as Mycobacterium tuberculosis ketol-acid reductoisomerase inhibitors (2020), Eur. J. Med. Chem., 193, 112178 .
    View publication on PubMed

Cloned(Commentary)

Cloned (Comment) Organism
-
Mycobacterium tuberculosis

Inhibitors

Inhibitors Comment Organism Structure
((4-methoxyphenyl)carbamoyl) (5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl)amide
-
Mycobacterium tuberculosis
N-(4-chlorophenyl)-N'-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]thiourea low toxicity against HEK 293T cell lines Mycobacterium tuberculosis
N-(4-methoxyphenyl)-N'-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea low toxicity against HEK 293T cell lines Mycobacterium tuberculosis
N-(4-methoxyphenyl)-N'-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]thiourea low toxicity against HEK 293T cell lines Mycobacterium tuberculosis

Metals/Ions

Metals/Ions Comment Organism Structure
Mg2+ two magnesium ions are located deep in the active site pocket and are separated by 4.7 A. The side chains of D188 and E192, and four water molecules form ligands with one of the Mg2+ ions, Mg2+(I), and the second Mg2+ ion, Mg2+ (II), is liganded also by the side-chain of D188, in addition to E224 and E228 and three water molecules Mycobacterium tuberculosis

Organism

Organism UniProt Comment Textmining
Mycobacterium tuberculosis P9WKJ7
-
-
Mycobacterium tuberculosis H37Rv P9WKJ7
-
-

Purification (Commentary)

Purification (Comment) Organism
-
Mycobacterium tuberculosis

Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
(2S)-2-acetolactate + NADPH + H+
-
Mycobacterium tuberculosis 3-hydroxy-3-methyl-2-oxobutyrate + NADP+
-
?
(2S)-2-acetolactate + NADPH + H+
-
Mycobacterium tuberculosis H37Rv 3-hydroxy-3-methyl-2-oxobutyrate + NADP+
-
?

Subunits

Subunits Comment Organism
dimer
-
Mycobacterium tuberculosis

Synonyms

Synonyms Comment Organism
KARI
-
Mycobacterium tuberculosis

Cofactor

Cofactor Comment Organism Structure
NADPH
-
Mycobacterium tuberculosis

Ki Value [mM]

Ki Value [mM] Ki Value maximum [mM] Inhibitor Comment Organism Structure
0.00202
-
N-(4-methoxyphenyl)-N'-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea pH 8.0, 25°C Mycobacterium tuberculosis
0.00306
-
((4-methoxyphenyl)carbamoyl) (5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl)amide pH 8.0, 25°C Mycobacterium tuberculosis
0.00472
-
N-(4-chlorophenyl)-N'-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]thiourea pH 8.0, 25°C Mycobacterium tuberculosis
0.00548
-
N-(4-methoxyphenyl)-N'-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea pH 8.0, 25°C Mycobacterium tuberculosis
0.00835
-
N-(4-chlorophenyl)-N'-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]thiourea pH 8.0, 25°C Mycobacterium tuberculosis
0.00927
-
N-(4-methoxyphenyl)-N'-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]thiourea pH 8.0, 25°C Mycobacterium tuberculosis

General Information

General Information Comment Organism
drug target anti-tuberculosis drug target Mycobacterium tuberculosis
metabolism the enzyme is involved in the branched chain amino acid biosynthesis pathway Mycobacterium tuberculosis