8B8H
| Structure of DCS-resistant variant D322N of alanine racemase from M. tuberculosis in complex with DCS | 分子名称: | (~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene-[(4~{R})-3-oxidanylidene-1,2-oxazolidin-4-yl]azanium, 1,2-ETHANEDIOL, Alanine racemase, ... | 著者 | de Chiara, C, Prosser, G, Ogrodowicz, R.W, de Carvalho, L.P.S. | 登録日 | 2022-10-04 | 公開日 | 2023-04-05 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Structure of the d-Cycloserine-Resistant Variant D322N of Alanine Racemase from Mycobacterium tuberculosis . Acs Bio Med Chem Au, 3, 2023
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8AHW
| Structure of DCS-resistant variant D322N of alanine racemase from Mycobacterium tuberculosis | 分子名称: | 1,2-ETHANEDIOL, Alanine racemase, GLYCEROL | 著者 | de Chiara, C, Prosser, G, Ogrodowicz, R.W, de Carvalho, L.P.S. | 登録日 | 2022-07-22 | 公開日 | 2023-04-05 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | 主引用文献 | Structure of the d-Cycloserine-Resistant Variant D322N of Alanine Racemase from Mycobacterium tuberculosis . Acs Bio Med Chem Au, 3, 2023
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6SCZ
| Mycobacterium tuberculosis alanine racemase inhibited by DCS | 分子名称: | (~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene-[(4~{R})-3-oxidanylidene-1,2-oxazolidin-4-yl]azanium, 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | 著者 | de Chiara, C, Purkiss, A, Prosser, G, Homsak, M, de Carvalho, L.P.S. | 登録日 | 2019-07-26 | 公開日 | 2020-04-01 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | 主引用文献 | D-Cycloserine destruction by alanine racemase and the limit of irreversible inhibition. Nat.Chem.Biol., 16, 2020
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6GE9
| Structure of Mycobacterium tuberculosis GlmU bound to Glc-1P and Ac-CoA | 分子名称: | 1,2-ETHANEDIOL, 1-O-phosphono-alpha-D-glucopyranose, ACETYL COENZYME *A, ... | 著者 | Craggs, P.D, Mouilleron, S, Rejzek, M, de Chiara, C, Young, R.J, Field, R.A, Argyrou, A, de Carvalho, L.P.S. | 登録日 | 2018-04-25 | 公開日 | 2018-05-02 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | 主引用文献 | The Mechanism of Acetyl Transfer Catalyzed by Mycobacterium tuberculosis GlmU. Biochemistry, 57, 2018
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7NQO
| Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 21 | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine, CHLORIDE ION, ... | 著者 | Selvam, I.R. | 登録日 | 2021-03-01 | 公開日 | 2022-02-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). Eur.J.Med.Chem., 230, 2022
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7NQM
| Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 10 | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(2-pyrimidin-4-ylethyl)-1~{H}-indole, CHLORIDE ION, ... | 著者 | Selvam, I.R. | 登録日 | 2021-03-01 | 公開日 | 2022-02-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). Eur.J.Med.Chem., 230, 2022
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7NQN
| Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 14 | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[4-[2-(1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine, CHLORIDE ION, ... | 著者 | Selvam, I.R. | 登録日 | 2021-03-01 | 公開日 | 2022-02-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). Eur.J.Med.Chem., 230, 2022
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5O4L
| Crystal structure of P450 CYP121 in complex with compound 6a. | 分子名称: | 1-[(4-fluorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Levy, C.W. | 登録日 | 2017-05-29 | 公開日 | 2018-03-28 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | 主引用文献 | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation. J. Med. Chem., 60, 2017
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3D1V
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6AQ4
| CRYSTAL STRUCTURE OF PROTEIN CiTE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH MAGNESIUM, PYRUVATE AND CITRAMALYL-COA | 分子名称: | CHLORIDE ION, Citramalyl-CoA, Citrate lyase subunit beta-like protein, ... | 著者 | Fedorov, A.A, Fedorov, E.V, Wang, H, Bonanno, J.B, Carvalho, L, Almo, S.C. | 登録日 | 2017-08-18 | 公開日 | 2018-08-01 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.825 Å) | 主引用文献 | An essential bifunctional enzyme inMycobacterium tuberculosisfor itaconate dissimilation and leucine catabolism. Proc.Natl.Acad.Sci.USA, 116, 2019
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6AS5
| CRYSTAL STRUCTURE OF PROTEIN CitE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH MAGNESIUM, ACETOACETATE AND COENZYME A | 分子名称: | ACETOACETIC ACID, COENZYME A, Citrate lyase subunit beta-like protein, ... | 著者 | Fedorov, A.A, Fedorov, E.V, Wang, H, Bonanno, J.B, Carvalho, L, Almo, S.C. | 登録日 | 2017-08-23 | 公開日 | 2018-08-01 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.035 Å) | 主引用文献 | An essential bifunctional enzyme inMycobacterium tuberculosisfor itaconate dissimilation and leucine catabolism. Proc.Natl.Acad.Sci.USA, 116, 2019
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6ARB
| CRYSTAL STRUCTURE OF PROTEIN CitE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH MAGNESIUM, PYRUVATE AND COENZYME A | 分子名称: | COENZYME A, Citrate lyase subunit beta-like protein, GLYCEROL, ... | 著者 | Fedorov, A.A, Fedorov, E.V, Wang, H, Bonanno, J.B, Carvalho, L, Almo, S.C. | 登録日 | 2017-08-22 | 公開日 | 2018-08-01 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.717 Å) | 主引用文献 | An essential bifunctional enzyme inMycobacterium tuberculosisfor itaconate dissimilation and leucine catabolism. Proc.Natl.Acad.Sci.USA, 116, 2019
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6CJ4
| CRYSTAL STRUCTURE OF PROTEIN CITE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH MAGNESIUM AND ACETOACETATE | 分子名称: | ACETATE ION, ACETOACETIC ACID, Citrate lyase subunit beta-like protein, ... | 著者 | Fedorov, A.A, Fedorov, E.V, Wang, H, Bonanno, J.B, Carvalho, L, Almo, S.C. | 登録日 | 2018-02-26 | 公開日 | 2018-08-01 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | An essential bifunctional enzyme inMycobacterium tuberculosisfor itaconate dissimilation and leucine catabolism. Proc.Natl.Acad.Sci.USA, 116, 2019
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6CJ3
| CRYSTAL STRUCTURE OF PROTEIN CITE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH MAGNESIUM AND PYRUVATE | 分子名称: | ACETATE ION, Citrate lyase subunit beta-like protein, MAGNESIUM ION, ... | 著者 | Fedorov, E.V, Fedorov, A.A, Wang, H, Bonanno, J.B, Carvalho, L, Almo, S.C. | 登録日 | 2018-02-26 | 公開日 | 2018-08-01 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | An essential bifunctional enzyme inMycobacterium tuberculosisfor itaconate dissimilation and leucine catabolism. Proc.Natl.Acad.Sci.USA, 116, 2019
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6CHU
| CRYSTAL STRUCTURE OF PROTEIN CITE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH MAGNESIUM AND ACETATE | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, Citrate lyase subunit beta-like protein, ... | 著者 | Fedorov, A.A, Fedorov, E.V, Wang, H, Bonanno, J.B, Carvalho, L, Almo, S.C. | 登録日 | 2018-02-23 | 公開日 | 2018-08-01 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | 主引用文献 | An essential bifunctional enzyme inMycobacterium tuberculosisfor itaconate dissimilation and leucine catabolism. Proc.Natl.Acad.Sci.USA, 116, 2019
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4C5B
| The X-ray crystal structure of D-alanyl-D-alanine ligase in complex with ATP and D-ala-D-ala | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, CARBONATE ION, D-ALANINE, ... | 著者 | Batson, S, Majce, V, Lloyd, A.J, Rea, D, Fishwick, C.W.G, Simmons, K.J, Fulop, V, Roper, D.I. | 登録日 | 2013-09-10 | 公開日 | 2015-01-21 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Inhibition of D-Ala:D-Ala ligase through a phosphorylated form of the antibiotic D-cycloserine. Nat Commun, 8, 2017
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4C5C
| The X-ray crystal structure of D-alanyl-D-alanine ligase in complex with ADP and D-ala-D-ala | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, D-ALANINE, D-ALANINE--D-ALANINE LIGASE, ... | 著者 | Batson, S, Majce, V, Lloyd, A.J, Rea, D, Fishwick, C.W.G, Simmons, K.J, Fulop, V, Roper, D.I. | 登録日 | 2013-09-10 | 公開日 | 2015-01-21 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Inhibition of D-Ala:D-Ala ligase through a phosphorylated form of the antibiotic D-cycloserine. Nat Commun, 8, 2017
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4C5A
| The X-ray crystal structures of D-alanyl-D-alanine ligase in complex ADP and D-cycloserine phosphate | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, D-ALANINE--D-ALANINE LIGASE, GLYCEROL, ... | 著者 | Batson, S, Majce, V, Lloyd, A.J, Rea, D, Fishwick, C.W.G, Simmons, K.J, Fulop, V, Roper, D.I. | 登録日 | 2013-09-10 | 公開日 | 2015-01-21 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Inhibition of D-Ala:D-Ala ligase through a phosphorylated form of the antibiotic D-cycloserine. Nat Commun, 8, 2017
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1PF7
| CRYSTAL STRUCTURE OF HUMAN PNP COMPLEXED WITH IMMUCILLIN H | 分子名称: | 1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL, PURINE NUCLEOSIDE PHOSPHORYLASE, SULFATE ION | 著者 | De Azevedo Jr, W.F, Canduri, F, Dos Santos, D.M, Pereira, J.H, Dias, M.V.B, Silva, R.G, Mendes, M.A, Palma, M.S, Basso, L.A, Santos, D.S. | 登録日 | 2003-05-24 | 公開日 | 2004-06-01 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Structural basis for inhibition of human PNP by immucillin-H Biochem.Biophys.Res.Commun., 309, 2003
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6GEO
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6GEQ
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6FKG
| Crystal structure of the M.tuberculosis MbcT-MbcA toxin-antitoxin complex. | 分子名称: | GLYCEROL, Rv1989c (MbcT), Rv1990c (MbcA) | 著者 | Freire, D.M, Cianci, M, Pogenberg, V, Schneider, T.R, Wilmanns, M, Parret, A.H.A. | 登録日 | 2018-01-24 | 公開日 | 2019-02-27 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | An NAD+Phosphorylase Toxin Triggers Mycobacterium tuberculosis Cell Death. Mol.Cell, 73, 2019
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5OPA
| The crystal structure of P450 CYP121 in complex with lead compound 7b | 分子名称: | 3-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyrazole, DI(HYDROXYETHYL)ETHER, Mycocyclosin synthase, ... | 著者 | Levy, C.W. | 登録日 | 2017-08-09 | 公開日 | 2018-03-28 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.345 Å) | 主引用文献 | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation. J. Med. Chem., 60, 2017
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5O4K
| Crystal structure of P450 CYP121 in complex with compound 6b. | 分子名称: | 1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Levy, C.W. | 登録日 | 2017-05-29 | 公開日 | 2018-03-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation. J. Med. Chem., 60, 2017
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5OP9
| The crystal structure of P450 CYP121 in complex with lead compound 7e | 分子名称: | 4-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Levy, C.W. | 登録日 | 2017-08-09 | 公開日 | 2018-03-28 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.455 Å) | 主引用文献 | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation. J. Med. Chem., 60, 2017
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