Literature summary for 4.2.3.5 extracted from

Tapas, S.; Kumar, A.; Dhindwal, S.; Preeti, S.; Kumar, P.
Structural analysis of chorismate synthase from Plasmodium falciparum: A novel target for antimalaria drug discovery (2011), Int. J. Biol. Macromol., 49, 767-777.

Crystallization (Commentary)

Crystallization (Comment)	Organism
homology modeling of structure of chorismate synthase along with cofactor FMN using crystal structure of Helicobacter pylori chorismate synthase. Each monomer of Plasmodium falciparum chorismate synthase consists of 10 helices and 13 sheets. The core of monomer has a unique beta-alpha-beta sandwich fold that appears as a three layered structure in the predicted model. This unique fold consists of two antiparallel five stranded beta-sheet layers and four alpha-helices which are sandwiched between these two beta-sheet layers. The unique beta-alpha-beta-sandwich provides a scaffold for cofactor and substrate binding. The residues involved in polar interactions with substrate 5-enolpyruvylshikimate-3-phosphate are Arg46, Lys60, Asp61, Lys90, Ser121, Ser122 and Arg491	Plasmodium falciparum

Crystallization (Comment)

Organism

homology modeling of structure of chorismate synthase along with cofactor FMN using crystal structure of Helicobacter pylori chorismate synthase. Each monomer of Plasmodium falciparum chorismate synthase consists of 10 helices and 13 sheets. The core of monomer has a unique beta-alpha-beta sandwich fold that appears as a three layered structure in the predicted model. This unique fold consists of two antiparallel five stranded beta-sheet layers and four alpha-helices which are sandwiched between these two beta-sheet layers. The unique beta-alpha-beta-sandwich provides a scaffold for cofactor and substrate binding. The residues involved in polar interactions with substrate 5-enolpyruvylshikimate-3-phosphate are Arg46, Lys60, Asp61, Lys90, Ser121, Ser122 and Arg491

Plasmodium falciparum

Inhibitors

Inhibitors	Comment	Organism
(3R,4R,5R)-5-(carboxymethoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid	-	Plasmodium falciparum
(3R,4S,5R)-4-hydroxy-3-[(2S)-1-hydroxy-1-oxo-2-phosphonooxypropan-2-yl]oxy-5-phosphonooxycyclohexene-1-carboxylic acid	-	Plasmodium falciparum
(3R,4S,5R)-5-(1-carboxyethoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid	-	Plasmodium falciparum
(3R,4S,5R)-5-[(1R)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid	-	Plasmodium falciparum
(3R,4S,5S,6S)-5-(1-carboxyethenoxy)-6-fluoro-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid	-	Plasmodium falciparum
2-difluoro-[1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid	-	Plasmodium falciparum

Molecular Weight [Da]

Molecular Weight [Da]	Molecular Weight Maximum [Da]	Comment	Organism
59000	-	x * 59000, calculated	Plasmodium falciparum

Organism

Organism	UniProt	Comment	Textmining
Plasmodium falciparum	O15864	-	-

Subunits

Subunits	Comment	Organism
?	x * 59000, calculated	Plasmodium falciparum

Synonyms

Synonyms	Comment	Organism
aroC	-	Plasmodium falciparum

Cofactor

Cofactor	Comment	Organism	Structure
FMN	-	Plasmodium falciparum

Ki Value [mM]

Ki Value [mM]	Ki Value maximum [mM]	Inhibitor	Comment	Organism
0.000109	-	(3R,4S,5R)-4-hydroxy-3-[(2S)-1-hydroxy-1-oxo-2-phosphonooxypropan-2-yl]oxy-5-phosphonooxycyclohexene-1-carboxylic acid	theoretical Ki value obtained using AUTODOCK software version 4, pH not specified in the publication, temperature not specified in the publication	Plasmodium falciparum
0.000192	-	(3R,4S,5R)-5-(1-carboxyethoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid	theoretical Ki value obtained using AUTODOCK software version 4, pH not specified in the publication, temperature not specified in the publication	Plasmodium falciparum
0.000526	-	(3R,4S,5R)-5-[(1R)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid	theoretical Ki value obtained using AUTODOCK software version 4, pH not specified in the publication, temperature not specified in the publication	Plasmodium falciparum
0.00061	-	2-difluoro-[1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid	theoretical Ki value obtained using AUTODOCK software version 4, pH not specified in the publication, temperature not specified in the publication	Plasmodium falciparum
0.000815	-	(3R,4S,5S,6S)-5-(1-carboxyethenoxy)-6-fluoro-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid	theoretical Ki value obtained using AUTODOCK software version 4, pH not specified in the publication, temperature not specified in the publication	Plasmodium falciparum
0.00179	-	(3R,4R,5R)-5-(carboxymethoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid	theoretical Ki value obtained using AUTODOCK software version 4, pH not specified in the publication, temperature not specified in the publication	Plasmodium falciparum

pI Value

Organism	Comment	pI Value Maximum	pI Value
Plasmodium falciparum	calculated	-	6.8