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1. 发明申请

WO02092800A3 CRYSTAL STRUCTURE OF 2C-METHYL-D-ERYTHRITOL 2,4-CYCLODIPHOSPHATE SYNTHASE 审中-公开
标题翻译： 2-甲基-D-赖氨酸2,4-环己基磷酸酯合成酶的晶体结构
公开(公告)号：WO02092800A3
公开(公告)日：2003-08-21
申请号：PCT/EP0205238
申请日：2002-05-13
申请人： BACHER ADELBERT , MAX PLANCK GESELLSCHAFT , HECHT STEFAN , HUBER ROBERT , KAISER JOHANNES , ROHDICH FELIX , STEINBACHER STEFAN
发明人： BACHER ADELBERT , HECHT STEFAN , HUBER ROBERT , KAISER JOHANNES , ROHDICH FELIX , STEINBACHER STEFAN
IPC分类号： C12N9/88 , G06F17/50 , G06F19/00
CPC分类号： C12Y406/01012 , C07K2299/00 , C12N9/88
摘要： This invention discloses the crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase and crystal structures of said synthase with 4-diphosphocytidyl-2C-methyl-D-erythritol, 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, cytidine monophosphate, cytidine diphosphate, cytidine and a combination of cytidine monophosphate and 2C-methyl-D-erythritol 2,4-cyclodiphosphate; with or without zinc. Further, computer-aided methods of identifying inhibitors of said synthase and inhibitors are provided.
摘要翻译：本发明公开了2-甲基-D-赤藓糖醇2,4-环二磷酸合成酶的晶体结构以及所述合成酶与4-二磷酸二巯基-2C-甲基-D-赤藓糖醇，4-二磷酸胞苷-2C-甲基-D-赤藓糖醇的晶体结构二磷酸胞苷，胞苷二磷酸，胞苷和胞苷单磷酸和2-甲基-D-赤藓糖醇2,4-环磷酸二酯的组合; 有或没有锌。此外，提供了鉴定所述合成酶和抑制剂的抑制剂的计算机辅助方法。

2. 发明专利

DE10123597A1 Novel crystal useful for identifying a potential inhibitor of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, comprises 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase protein with or without zinc 未知
公开(公告)号：DE10123597A1
公开(公告)日：2002-11-21
申请号：DE10123597
申请日：2001-05-15
申请人： BACHER ADELBERT , MAX PLANCK GESELLSCHAFT
发明人： BACHER ADALBERT , HECHT STEFAN , HUBER ROBERT , KAISER JOHANNES , ROHDICH FELIX , STEINBACHER STEFAN
IPC分类号： C12N9/88 , C12Q1/527 , G06F19/00
摘要： A crystal (I) comprising 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase protein (P) with or without zinc, is new. Independent claims are also included for the following: (1) a method of growing a crystal comprising (P) and zinc by vapor diffusion using a reservoir solution containing 01. M 4-(2-hydroxyethyl)-1-piperazine-ethanesulfonic acid (HEPES) (pH 7.5) and 2 M ammonium formate; (2) a data storage device having atomic coordinates of the three-dimensional structure of (P) or of the three-dimensional structure of (P) in complex with a compound (C) selected from 4-diphosphocytidyl-2C-methyl-D-erythritol, 4-diphosphocytidyl-2C- methyl-D-erythritol 2-phosphate, cytidine, cytidine monophoshate, cytidine diphosphate, 2C-methyl-D-erythritol 2,4-cyclodiphosphate or a combination of cytidine monophosphate and 2C-methyl-D-erythritol 2,4-cyclodiphosphate, with or without zinc stored in it; (3) a computer-assisted method (M1) for identifying potential inhibitors of (P) using a programmed computer comprising a processor, a data storage system, a data input device, and a data output device, involves: (a) inputting into the programmed computer through the input device data comprising atomic coordinates of a subset of the atoms of a complex of (P) with (C) with or without zinc, to generate a criteria data set; (b) comparing using the processor, the criteria data set to a computer data base of low-molecular weight organic chemical structures stored in the data storage system, and selecting from the data base, using computer methods, a chemical structure having a portion that is structurally complementary to the criteria data set pertaining to (P) and/or structurally similar to the criteria data set pertaining to a compound of the group and being free of steric interference with (P), or constructing, using computer methods, a model of a chemical structure having a portion that is structurally complementary to the criteria data set pertaining to (P) and/or structurally similar to the criteria data set pertaining to a compound of the group and being free of steric interference with (P); (4) identifying (M2) a candidate inhibitor capable of binding to and inhibiting the enzymatic activity of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, involves: (a) introducing into a computer information derived from atomic coordinates defining a conformation of the active site of (P) or a complex of (P) with (C), with or without zinc, based on three-dimensional structure determination, where the program utilizes or displays on the computer screen the structures of the conformation; (b) generating a three-dimensional representation of at least one of the three pockets of the active site of (P) and/or (C) by the computer program on a computer screen; (c) superimposing a model of a candidate inhibitor on the representation of at least one pocket of the active site and/or (C) of the group; (d) assessing the possibility of bonding and the absence of steric interference of the candidate inhibitor with the active site of (P); (e) incorporating the candidate compound in an activity assay of the synthase; and (f) determining whether the candidate compound inhibits enzymatic activity of (P); and (5) a compound (II) having a chemical structure obtained or obtainable by (M1), (M2) or using (I), is an inhibitor of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase.

3. 发明专利

DE60222115D1 KRISTALLSTRUKTUR DER 2C-METHYL-D-ERYTHRITOL-2,4-CYCLODIPHOSPHAT-SYNTHASE 未知
公开(公告)号：DE60222115D1
公开(公告)日：2007-10-11
申请号：DE60222115
申请日：2002-05-13
申请人： BACHER ADELBERT , MAX PLANCK GESELLSCHAFT
发明人： BACHER ADELBERT , HECHT STEFAN , HUBER ROBERT , KAISER JOHANNES , ROHDICH FELIX , STEINBACHER STEFAN
IPC分类号： C12N9/88 , G06F17/50 , G06F19/00
摘要： This invention discloses the crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase and crystal structures of said synthase with 4-diphosphocytidyl-2C-methyl-D-erythritol, 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, cytidine monophosphate, cytidine diphosphate, cytidine and a combination of cytidine monophosphate and 2C-methyl-D-erythritol 2,4-cyclodiphosphate; with or without zinc. Further, computer-aided methods of identifying inhibitors of said synthase and inhibitors are provided.

4. 发明专利

DE10309580A1 未知
公开(公告)号：DE10309580A1
公开(公告)日：2004-09-16
申请号：DE10309580
申请日：2003-03-05
申请人： BACHER ADELBERT , MAX PLANCK GESELLSCHAFT
发明人： BACHER ADELBERT , EISENREICH WOLFGANG , HECHT STEFAN , KAISER JOHANNES , LAUPITZ RALF , ROHDICH FELIX , HUBER ROBERT , STEINBACHER STEFAN , GERHARDT STEFAN
IPC分类号： C12N9/90 , C12Q1/00

5. 发明专利

AU2002319171A1 Crystal structure of 2c-methyl-d-erythritol 2,4-cyclodiphosphate synthase 未知
公开(公告)号：AU2002319171A1
公开(公告)日：2002-11-25
申请号：AU2002319171
申请日：2002-05-13
申请人： MAX PLANCK GESELLSCHAFT , BACHER ADELBERT
发明人： HUBER ROBERT , HECHT STEFAN , STEINBACHER STEFAN , KAISER JOHANNES , BACHER ADELBERT , ROHDICH FELIX
IPC分类号： C12N9/88 , G06F17/50 , G06F19/00
摘要： This invention discloses the crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase and crystal structures of said synthase with 4-diphosphocytidyl-2C-methyl-D-erythritol, 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, cytidine monophosphate, cytidine diphosphate, cytidine and a combination of cytidine monophosphate and 2C-methyl-D-erythritol 2,4-cyclodiphosphate; with or without zinc. Further, computer-aided methods of identifying inhibitors of said synthase and inhibitors are provided.

6. 发明专利

DE60222115T2 未知
公开(公告)号：DE60222115T2
公开(公告)日：2008-05-21
申请号：DE60222115
申请日：2002-05-13
申请人： BACHER ADELBERT , MAX PLANCK GESELLSCHAFT
发明人： BACHER ADELBERT , HECHT STEFAN , HUBER ROBERT , KAISER JOHANNES , ROHDICH FELIX , STEINBACHER STEFAN
IPC分类号： C12N9/88 , G06F17/50 , G06F19/00
摘要： This invention discloses the crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase and crystal structures of said synthase with 4-diphosphocytidyl-2C-methyl-D-erythritol, 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, cytidine monophosphate, cytidine diphosphate, cytidine and a combination of cytidine monophosphate and 2C-methyl-D-erythritol 2,4-cyclodiphosphate; with or without zinc. Further, computer-aided methods of identifying inhibitors of said synthase and inhibitors are provided.

7. 发明专利

AT371729T 未知
公开(公告)号：AT371729T
公开(公告)日：2007-09-15
申请号：AT02748701
申请日：2002-05-13
申请人： BACHER ADELBERT , MAX PLANCK GESELLSCHAFT
发明人： BACHER ADELBERT , HECHT STEFAN , HUBER ROBERT , KAISER JOHANNES , ROHDICH FELIX , STEINBACHER STEFAN
IPC分类号： C12N9/88 , G06F17/50 , G06F19/00
摘要： This invention discloses the crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase and crystal structures of said synthase with 4-diphosphocytidyl-2C-methyl-D-erythritol, 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, cytidine monophosphate, cytidine diphosphate, cytidine and a combination of cytidine monophosphate and 2C-methyl-D-erythritol 2,4-cyclodiphosphate; with or without zinc. Further, computer-aided methods of identifying inhibitors of said synthase and inhibitors are provided.

8. 发明专利

DE10308594A1 New monoclinical crystal of 2C-methyl-D-erythritol-4-phosphate synthase, useful in rational design of specific inhibitors, potentially useful as antimalarial, antibiotic and herbicidal agents 未知
公开(公告)号：DE10308594A1
公开(公告)日：2004-08-26
申请号：DE10308594
申请日：2003-02-27
申请人： BACHER ADELBERT , MAX PLANCK GESELLSCHAFT
发明人： BACHER ADELBERT , EISENREICH WOLFGANG , HECHT STEFAN , KAISER JOHANNES , ROHDICH FELIX , HUBER ROBERT , STEINBACHER STEFAN , GERHARDT STEFAN
IPC分类号： C12N9/04 , C12N9/00 , C12Q1/00
摘要： A monoclinic crystal (A) that contains the protein 2C-methyl-D-erythritol-4-phosphate synthase (I) is new. Independent claims are also included for: (1) a data-storage device that contains the atomic coordinates of the three-dimensional structure of (I) as a complex (C) with an inhibitor (II) of (I) and optionally also a divalent metal ion; (2) method for growing a crystal that contains (I) and optionally metal ions; (3) several methods for identifying potential inhibitors (X) of (I); and (4) (X) identified by the methods of (3). ACTIVITY : Protozoacide; Antibacterial; Herbicide. No biological data given. MECHANISM OF ACTION : Inhibition of 2C-methyl-D-erythritol-4-phosphate synthase.

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