Literature summary for 2.7.9.1 extracted from

Stephen, P.; Vijayan, R.; Bhat, A.; Subbarao, N.; Bamezai, R.N.
Molecular modeling on pyruvate phosphate dikinase of Entamoeba histolytica and in silico virtual screening for novel inhibitors (2008), J. Comput. Aided Mol. Des., 22, 647-660.

Application

Application	Comment	Organism
drug development	PPDK is a good target in design of antiparasitic agents	Entamoeba histolytica
pharmacology	drug design, in silico studies on stereo chemical quality of PPDK protein structure, interaction studies to identify promising ligands to inhibit the function of PPDK, possibility of using proposed ligands as inhibitors for intestinal infections caused by Entamoeba histolytica in humans and for related pathogens, virtual screening of ligands to inhibit PPDK by docking studies using compound input libraries, phylogenetic trees of pathogens as further targets for in silico drug design to inhibit PPDK	Entamoeba histolytica

Cloned(Commentary)

Cloned (Comment)	Organism
phylogenetic analysis	Entamoeba histolytica

Inhibitors

Inhibitors	Comment	Organism
(1-benzenesulfonyl-pyrrolidin-2-yl)-(3,5-dimethyl-4-p-tolylsulfanyl-pyrazol-1-yl)-methanone	-	Entamoeba histolytica
(7-benzyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetic acid benzyl ester	-	Entamoeba histolytica
2-(1-benzyl-1H-benzoimidazol-2-ylmethylsulfanyl)-3H-quinazolin-4-one	-	Entamoeba histolytica
2-(1H-Benzoimidazol-2-ylsulfanyl)-N-(5-phenyl-[1,3,4]thiadiazol-2-yl)-acetamide	-	Entamoeba histolytica
2-(1H-benzoimidazol-2-ylsulfanyl)-N-[4-(pyridin-2-ylsulfamoyl)-phenyl]-acetamide	-	Entamoeba histolytica
2-(9-allyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-butyramide	-	Entamoeba histolytica
2-(9-benzyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-N-furan-2-ylmethyl-acetamide	-	Entamoeba histolytica
2-benzylsulfanyl-N-[5-(3,4-dichloro-benzyl)-[1,3,4]thiadiazol-2-yl]-acetamide	-	Entamoeba histolytica
2-[2-(1-benzyl-1H-benzoimidazol-2-ylsulfanylmethyl)-benzoimidazol-1-yl]-acetamide	-	Entamoeba histolytica
3-(2,6-dichloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid 4-(6-amino-5-cyano-3-methyl-1,4-dihydro-pyrano[2,3-c]pyrazol-4-yl)-phenyl ester	-	Entamoeba histolytica
4-chloro-N-[2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-acenaphthen-1-yl]-benzenesulfonamide	-	Entamoeba histolytica
4-[4-hydroxy-5-oxo-2-(3-phenoxy-phenyl)-1-pyridin-3-ylmethyl-2,5-dihydro-1H-pyrrole-3-carbonyl]-N,N-dimethyl-benzenesulfonamide	-	Entamoeba histolytica
5-benzyl-2-(4-chloro-phenyl)-3-(4-fluoro-phenyl)-tetrahydro-pyrrolo[3,4-d]isoxazole-4,6-dione	-	Entamoeba histolytica
5-phenyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-acetylamino]-thiophene-3-carboxylic acid ethyl ester	-	Entamoeba histolytica
6-(4-benzyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-N-phenyl-[1,3,5]triazine-2,4-diamine	-	Entamoeba histolytica
6-[5-(2-chloro-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-N-phenyl-[1,3,5] triazine-2,4-diamine	-	Entamoeba histolytica
additional information	in silico docking studies to pyruvate phosphate dikinase of Entamoeba histolytica, ID number, structure and IUPAC names of top scored ligands; ligand binding and docking analysis, overview	Entamoeba histolytica
N-(3-cyano-4,5-diphenyl-furan-2-yl)-2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-acetamide	-	Entamoeba histolytica
N-(3-cyano-4,5-diphenyl-furan-2-yl)-4-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-butyramide	-	Entamoeba histolytica
N-[5-(3-chloro-benzyl)-thiazol-2-yl]-3-[5-(2-methyl-cyclopropyl)-furan-2-yl]-propionamide	-	Entamoeba histolytica
[3-methyl-7-(3-methyl-benzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl]-acetic acid benzyl ester	-	Entamoeba histolytica

Natural Substrates/ Products (Substrates)

Natural Substrates	Organism	Comment (Nat. Sub.)	Natural Products	Comment (Nat. Pro.)	Rev.	Reac.
ATP + pyruvate + phosphate	Entamoeba histolytica	-	AMP + phosphoenolpyruvate + diphosphate	-	r
additional information	Entamoeba histolytica	Entamoeba histolytica lacks Krebs cycle and oxidative phosphorylation enzymes, and adopts the exclusive way of ATP synthesis through glycolytic pathway. PPDK is the key enzyme essential for the glycolytic pathway in most common and perilous parasite Entamoeba histolytica	?	-	?

Organism

Organism	UniProt	Comment	Textmining
Entamoeba histolytica	-	-	-
Entamoeba histolytica	P37213	-	-

Substrates and Products (Substrate)

Substrates	Comment Substrates	Organism	Products	Comment (Products)	Rev.
ATP + pyruvate + phosphate	-	Entamoeba histolytica	AMP + phosphoenolpyruvate + diphosphate	-	r
ATP + pyruvate + phosphate	active site residues are Lys21, Arg91, Asp323, Glu325 and Gln337	Entamoeba histolytica	AMP + phosphoenolpyruvate + diphosphate	-	r
additional information	Entamoeba histolytica lacks Krebs cycle and oxidative phosphorylation enzymes, and adopts the exclusive way of ATP synthesis through glycolytic pathway. PPDK is the key enzyme essential for the glycolytic pathway in most common and perilous parasite Entamoeba histolytica	Entamoeba histolytica	?	-	?

Subunits

Subunits	Comment	Organism
More	modeling of the three-dimensional structure of the PPDK protein in a homology-modeling approach	Entamoeba histolytica

Synonyms

Synonyms	Comment	Organism
PPDK	-	Entamoeba histolytica
pyruvate phosphate dikinase	-	Entamoeba histolytica

Cofactor

Cofactor	Comment	Organism	Structure
AMP	reverse reaction	Entamoeba histolytica
ATP	forward reaction	Entamoeba histolytica