Literature summary for 2.5.1.72 extracted from

Saez Cabodevilla, J.; Volbeda, A.; Hamelin, O.; Latour, J.M.; Gigarel, O.; Clemancey, M.; Darnault, C.; Reichmann, D.; Amara, P.; Fontecilla-Camps, J.C.; Ollagnier de Choudens, S.
Design of specific inhibitors of quinolinate synthase based on [4Fe-4S] cluster coordination (2019), Chem. Commun. (Camb.), 55, 3725-3728 .

Crystallization (Commentary)

Crystallization (Comment)	Organism
structures of complexes of the Y21F/K219R variant with 4-mercaptophthalic acid, 6-mercaptopyridine-2,3-dicarboxylic acid and 5-mercaptopyrazine-2,3-dicarboxylic acid, at 1.64 A, 1.9 A and 2.1 A resolution, respectively. The carboxylate groups of the inhibitors interact with active site amino acids of His19 and Ser36 (domain 1), Ser124 (domain 2) and His193 and Thr210 (domain 3), and all molecules bind to one iron of the cluster with their thiolate moiety	Thermotoga maritima

Crystallization (Comment)

Organism

structures of complexes of the Y21F/K219R variant with 4-mercaptophthalic acid, 6-mercaptopyridine-2,3-dicarboxylic acid and 5-mercaptopyrazine-2,3-dicarboxylic acid, at 1.64 A, 1.9 A and 2.1 A resolution, respectively. The carboxylate groups of the inhibitors interact with active site amino acids of His19 and Ser36 (domain 1), Ser124 (domain 2) and His193 and Thr210 (domain 3), and all molecules bind to one iron of the cluster with their thiolate moiety

Thermotoga maritima

Protein Variants

Protein Variants	Comment	Organism
Y21F/K219R	crystallization data with inhibitors	Thermotoga maritima

Inhibitors

Inhibitors	Comment	Organism
4-mercaptophthalic acid	-	Escherichia coli
4-mercaptophthalic acid	-	Thermotoga maritima
5-mercaptopyrazine-2,3-dicarboxylic acid	-	Escherichia coli
5-mercaptopyrazine-2,3-dicarboxylic acid	-	Thermotoga maritima
6-mercaptopyridine-2,3-dicarboxylic acid	-	Escherichia coli
6-mercaptopyridine-2,3-dicarboxylic acid	-	Thermotoga maritima

Organism

Organism	UniProt	Comment	Textmining
Escherichia coli	P11458	-	-
Escherichia coli K12	P11458	-	-
Thermotoga maritima	Q9X1X7	-	-
Thermotoga maritima DSM 3109	Q9X1X7	-	-

Synonyms

Synonyms	Comment	Organism
NadA	-	Thermotoga maritima
NadA	-	Escherichia coli
TM_1644	-	Thermotoga maritima

Cofactor

Cofactor	Comment	Organism	Structure
[4Fe-4S]-center	inhibitors 4-mercaptophthalic acid, 6-mercaptopyridine-2,3-dicarboxylic acid and 5-mercaptopyrazine-2,3-dicarboxylic acid bind to the catalytic iron site of the [4Fe-4S] cluster through their thiolate	Escherichia coli

IC50 Value

IC50 Value	IC50 Value Maximum	Comment	Organism	Inhibitor
0.013	-	pH not specified in the publication, temperature not specified in the publication	Escherichia coli	4-mercaptophthalic acid
0.032	-	pH not specified in the publication, temperature not specified in the publication	Escherichia coli	5-mercaptopyrazine-2,3-dicarboxylic acid
0.04	-	pH not specified in the publication, temperature not specified in the publication	Escherichia coli	6-mercaptopyridine-2,3-dicarboxylic acid