Literature summary extracted from

Podshivalov, D.; Timofeev, V.; Sidorov-Biryukov, D.; Kuranova, I.
Virtual screening of selective inhibitors of phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis (2017), Crystallogr. Rep., 62, 405-410 .

No PubMed abstract available

Inhibitors

EC Number	Inhibitors	Comment	Organism	Structure
2.7.7.3	(2'R)-1-methyl-N4'-[3-(trifluoromethyl)phenyl]-1,2-dihydro-5'H-spiro[indole-3,2'-[1,3,5]triazine]-4',6'-diamine	identified by virtual screening. Compound directly binds and blocks access of substrates to the active site. The trifluoromethyl group of the ligand is oriented inside the protein molecule. One of the nitrogen atoms of the ligand forms contacts with Gly8 and Ser9. The NH2 interacts with the guanidine group of Arg90	Mycobacterium tuberculosis
2.7.7.3	2-(3,4-dihydroquinoline-1(2H)-carbonyl)-2,4-dihydro-5lambda6-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazine-5,5(1H)-dione	identified by virtual screening. Compound directly binds and blocks access of substrates to the active site. The nitrogen and oxygen atoms of the sulfamide group of the inhibitor are involved in hydrogen bonding with Pro7 and form polar contacts with the residues Gly88 and Gly8. The nitrogen atom of the triazole ring interacts with the side group of His17	Mycobacterium tuberculosis
2.7.7.3	3-[(4-fluorophenyl)methyl]-5-[1-[2-(trifluoromethyl)benzene-1-sulfonyl]piperidin-4-yl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol	identified by virtual screening. Compound directly binds and blocks access of substrates to the active site. The triazole and pyrimidine rings of the ligand form polar contacts with the side groups of Ser127, Ser128, and Arg90 and hydrogen bonds with the residues His17 and Val125	Mycobacterium tuberculosis
2.7.7.3	6-chloro-1-[(3-methylphenyl)methyl]-3-(morpholine-4-carbonyl)-4lambda6,1,2-benzothiadiazine-4,4(1H)-dione	identified by virtual screening. Compound directly binds and blocks access of substrates to the active site. One of the oxygen atoms of the sulfone group interacts with the main-chain nitrogen atoms of the residues Ser9 and Phe10. There are also polar contacts with His17 and Ser127	Mycobacterium tuberculosis

Organism

EC Number	Organism	UniProt	Comment	Textmining
2.7.7.3	Mycobacterium tuberculosis	P9WPA5	-	-
2.7.7.3	Mycobacterium tuberculosis H37Rv	P9WPA5	-	-

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Release 2023.1 (January 2023)