Literature summary for 6.5.1.2 extracted from

Yadav, N.; Khanam, T.; Shukla, A.; Rai, N.; Hajela, K.; Ramachandran, R.
Tricyclic dihydrobenzoxazepine and tetracyclic indole derivatives can specifically target bacterial DNA ligases and can distinguish them from human DNA ligase I (2015), Org. Biomol. Chem., 13, 5475-5487 .

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Inhibitors

Inhibitors	Comment	Organism	Structure
1-(4-aminopiperidin-1-yl)-6-(6,7-dihydro-12H-benzo[2,3]oxepino[4,5-b]indol-12-yl)-hexane-2-ol	-	Mycobacterium tuberculosis
1-(4-aminopiperidin-1-yl)-6-(dibenzo[b,e][1,4]oxazepin-5(11H)-yl)hexan-2-ol	-	Mycobacterium tuberculosis
6-(dibenzo[b,f][1,4]oxazepin-10(11H)-yl)-1-(piperidin-1-yl)hexan-2-ol	-	Mycobacterium tuberculosis

Natural Substrates/ Products (Substrates)

Natural Substrates	Organism	Comment (Nat. Sub.)	Natural Products	Comment (Nat. Pro.)	Rev.	Reac.
NAD+ + (deoxyribonucleotide)n-3'-hydroxyl + 5'-phospho-(deoxyribonucleotide)m	Mycobacterium tuberculosis	-	(deoxyribonucleotide)n+m + AMP + beta-nicotinamide D-nucleotide	-	?

Organism

Organism	UniProt	Comment	Textmining
Mycobacterium tuberculosis	-	-	-

Substrates and Products (Substrate)

Substrates	Comment Substrates	Organism	Products	Comment (Products)	Rev.	Reac.
NAD+ + (deoxyribonucleotide)n-3'-hydroxyl + 5'-phospho-(deoxyribonucleotide)m	-	Mycobacterium tuberculosis	(deoxyribonucleotide)n+m + AMP + beta-nicotinamide D-nucleotide	-	?

Synonyms

Synonyms	Comment	Organism
LigA	-	Mycobacterium tuberculosis
NAD(+)-dependent DNA ligase	-	Mycobacterium tuberculosis

Cofactor

Cofactor	Comment	Organism	Structure
NAD+	-	Mycobacterium tuberculosis

Ki Value [mM]

Ki Value [mM]	Ki Value maximum [mM]	Inhibitor	Comment	Organism	Structure
0.0942	-	1-(4-aminopiperidin-1-yl)-6-(dibenzo[b,e][1,4]oxazepin-5(11H)-yl)hexan-2-ol	pH and temperature not specified in the publication	Mycobacterium tuberculosis
0.0977	-	1-(4-aminopiperidin-1-yl)-6-(6,7-dihydro-12H-benzo[2,3]oxepino[4,5-b]indol-12-yl)-hexane-2-ol	pH and temperature not specified in the publication	Mycobacterium tuberculosis

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Release 2023.1 (January 2023)