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Literature summary extracted from

  • Kumar, P.; Kumar, M.; Kumar, H.; Rana, S.; Kumar, J.; Sahoo, G.
    In silico targeting methylerythritol phosphate pathway IspD enzyme of Mycobacterium tuberculosis for novel anti-mycobacterial drug discovery (2020), J. Appl. Pharm. Sci., 10, 23-29 .
No PubMed abstract available

Inhibitors

EC Number Inhibitors Comment Organism Structure
2.7.7.60 1H-pyrrolo(2,3-b)quinoxaline
-
 Mycobacterium tuberculosis
2.7.7.60 9H-pyrrolo[2,3f]quinoxaline
-
 Mycobacterium tuberculosis
2.7.7.60 but-3-enyl diphosphate
-
 Mycobacterium tuberculosis
2.7.7.60 D-erythritol 1-phosphate
-
 Mycobacterium tuberculosis
2.7.7.60 fosmidomycin
-
 Mycobacterium tuberculosis
2.7.7.60 ketoclomazone
-
 Mycobacterium tuberculosis
2.7.7.60 methyl hydroxytriazaindolizine
-
 Mycobacterium tuberculosis
2.7.7.60 additional information inhibitor screening and enzyme-inhibitor molecular docking study using enzyme structure with bound CTP and Mg2+ (PDB ID 3Q7U). The attached CTP and Mg2+ ion are deleted from the structure, followed by refinement of the protein subunit. The crucial active site residues Gly16, Arg83, Thr84, and Thy190 play a vital role in the protein-ligand stabilization process Mycobacterium tuberculosis
2.7.7.60 prop-2-yn-1-yl trihydrogen diphosphate schembl1651692 Mycobacterium tuberculosis
2.7.7.60 propyl trihydrogen diphosphate
-
 Mycobacterium tuberculosis
2.7.7.60 pyrrolo[1,2-a]quinoxaline
-
 Mycobacterium tuberculosis
2.7.7.60 rosuvastatin RST, significantly interacts at the active site of the enzyme. Active-site residues Gly16, Arg83, Thr84, and Thy190 are potentially contributing to the protein-ligand interaction Mycobacterium tuberculosis
2.7.7.60 sulfanilamide
-
 Mycobacterium tuberculosis
2.7.7.60 triazolopyrimidine derivative PubChem CID 330031 Mycobacterium tuberculosis

Natural Substrates/ Products (Substrates)

EC Number Natural Substrates Organism Comment (Nat. Sub.) Natural Products Comment (Nat. Pro.) Rev. Reac.
2.7.7.60 CTP + 2-C-methyl-D-erythritol 4-phosphate Mycobacterium tuberculosis
-
 diphosphate + 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol
-
 ?
2.7.7.60 CTP + 2-C-methyl-D-erythritol 4-phosphate Mycobacterium tuberculosis H37Rv
-
 diphosphate + 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol
-
 ?
2.7.7.60 CTP + 2-C-methyl-D-erythritol 4-phosphate Mycobacterium tuberculosis ATCC 25618
-
 diphosphate + 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol
-
 ?

Organism

EC Number Organism UniProt Comment Textmining
2.7.7.60 Mycobacterium tuberculosis P9WKG9
-
-
2.7.7.60 Mycobacterium tuberculosis ATCC 25618 P9WKG9
-
-
2.7.7.60 Mycobacterium tuberculosis H37Rv P9WKG9
-
-

Substrates and Products (Substrate)

EC Number Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
2.7.7.60 CTP + 2-C-methyl-D-erythritol 4-phosphate
-
 Mycobacterium tuberculosis diphosphate + 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol
-
 ?
2.7.7.60 CTP + 2-C-methyl-D-erythritol 4-phosphate
-
 Mycobacterium tuberculosis H37Rv diphosphate + 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol
-
 ?
2.7.7.60 CTP + 2-C-methyl-D-erythritol 4-phosphate
-
 Mycobacterium tuberculosis ATCC 25618 diphosphate + 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol
-
 ?

Subunits

EC Number Subunits Comment Organism
2.7.7.60 dimer the beta-domains of the monomers are mainly responsible for the formation of the dimer Mycobacterium tuberculosis

Synonyms

EC Number Synonyms Comment Organism
2.7.7.60 IspD
-
 Mycobacterium tuberculosis

General Information

EC Number General Information Comment Organism
2.7.7.60 additional information the enzyme's catalytic pocket, which actively participates in interaction with ligands, mainly consists of polar amino acid residues, three-dimensional modeling of the IspD protein Mycobacterium tuberculosis