5KGT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kgt by Molmil](/molmil-images/mine/5kgt) | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead: 1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone | 分子名称: | 1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, PYRIDOXAL-5'-PHOSPHATE | 著者 | Maize, K.M, Divakaran, A, Aldrich, C.C, Finzel, B.C. | 登録日 | 2016-06-13 | 公開日 | 2017-06-14 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Structure-Based Optimization of Pyridoxal 5'-Phosphate-Dependent Transaminase Enzyme (BioA) Inhibitors that Target Biotin Biosynthesis in Mycobacterium tuberculosis. J. Med. Chem., 60, 2017
|
|
5KGS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kgs by Molmil](/molmil-images/mine/5kgs) | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead: 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one | 分子名称: | 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, ... | 著者 | Maize, K.M, Aldrich, C.C, Finzel, B.C. | 登録日 | 2016-06-13 | 公開日 | 2017-06-14 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structure-Based Optimization of Pyridoxal 5'-Phosphate-Dependent Transaminase Enzyme (BioA) Inhibitors that Target Biotin Biosynthesis in Mycobacterium tuberculosis. J. Med. Chem., 60, 2017
|
|
5HM3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5hm3 by Molmil](/molmil-images/mine/5hm3) | 2.25 Angstrom Resolution Crystal Structure of Long-chain-fatty-acid-AMP Ligase FadD32 from Mycobacterium tuberculosis in complex with Inhibitor 5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine | 分子名称: | 5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Minasov, G, Warwrzak, Z, Kuhn, M.L, Shuvalova, L, Flores, K.J, Wilson, D.J, Grimes, K.D, Aldrich, C.C, Anderson, W.A, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2016-01-15 | 公開日 | 2016-08-03 | 最終更新日 | 2016-09-07 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Structure of the Essential Mtb FadD32 Enzyme: A Promising Drug Target for Treating Tuberculosis. Acs Infect Dis., 2, 2016
|
|
3U16
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3u16 by Molmil](/molmil-images/mine/3u16) | Structure of BasE N-terminal domain from Acinetobacter baumannii bound to 6-(p-benzyloxy)phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid. | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 6-[4-(benzyloxy)phenyl]-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid, ... | 著者 | Gulick, A.M, Drake, E.J, Aldrich, C.C, Neres, J. | 登録日 | 2011-09-29 | 公開日 | 2012-10-03 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Non-nucleoside inhibitors of BasE, an adenylating enzyme in the siderophore biosynthetic pathway of the opportunistic pathogen Acinetobacter baumannii. J.Med.Chem., 56, 2013
|
|
3U17
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3u17 by Molmil](/molmil-images/mine/3u17) | Structure of BasE N-terminal domain from Acinetobacter baumannii bound to 6-(p-benzoyl)phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid, ... | 著者 | Gulick, A.M, Drake, E.J, Aldrich, C.C, Neres, J. | 登録日 | 2011-09-29 | 公開日 | 2012-10-03 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Non-nucleoside inhibitors of BasE, an adenylating enzyme in the siderophore biosynthetic pathway of the opportunistic pathogen Acinetobacter baumannii. J.Med.Chem., 56, 2013
|
|
5TE2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5te2 by Molmil](/molmil-images/mine/5te2) | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a mechanism-based inhibitor | 分子名称: | 1,2-ETHANEDIOL, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, DI(HYDROXYETHYL)ETHER, ... | 著者 | Maize, K.M, Eiden, C, Aldrich, C.C, Finzel, B.C. | 登録日 | 2016-09-20 | 公開日 | 2017-05-31 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Rational Optimization of Mechanism-Based Inhibitors through Determination of the Microscopic Rate Constants of Inactivation. J. Am. Chem. Soc., 139, 2017
|
|
4DG9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dg9 by Molmil](/molmil-images/mine/4dg9) | Structure of holo-PA1221, an NRPS protein containing adenylation and PCP domains bound to vinylsulfonamide inhibitor | 分子名称: | 5'-({[(2R,3R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine, PA1221 | 著者 | Mitchell, C.A, Shi, C, Aldrich, C.C, Gulick, A.M. | 登録日 | 2012-01-25 | 公開日 | 2012-05-02 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | Structure of PA1221, a Nonribosomal Peptide Synthetase Containing Adenylation and Peptidyl Carrier Protein Domains. Biochemistry, 51, 2012
|
|
4CXQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4cxq by Molmil](/molmil-images/mine/4cxq) | Mycobaterium tuberculosis transaminase BioA complexed with substrate KAPA | 分子名称: | 1,2-ETHANEDIOL, 7-KETO-8-AMINOPELARGONIC ACID, ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE, ... | 著者 | Dai, R, Wilson, D.J, Geders, T.W, Aldrich, C.C, Finzel, B.C. | 登録日 | 2014-04-08 | 公開日 | 2014-04-23 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Inhibition of Mycobacterium Tuberculosis Transaminase Bioa by Aryl Hydrazines and Hydrazides. Chembiochem, 15, 2014
|
|
4DG8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dg8 by Molmil](/molmil-images/mine/4dg8) | Structure of PA1221, an NRPS protein containing adenylation and PCP domains | 分子名称: | (R,R)-2,3-BUTANEDIOL, ADENOSINE MONOPHOSPHATE, PA1221 | 著者 | Mitchell, C.A, Shi, C, Aldrich, C.C, Gulick, A.M. | 登録日 | 2012-01-25 | 公開日 | 2012-05-02 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Structure of PA1221, a Nonribosomal Peptide Synthetase Containing Adenylation and Peptidyl Carrier Protein Domains. Biochemistry, 51, 2012
|
|
3O83
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3o83 by Molmil](/molmil-images/mine/3o83) | Structure of BasE N-terminal domain from Acinetobacter baumannii bound to 2-(4-n-dodecyl-1,2,3-triazol-1-yl)-5'-O-[N-(2-hydroxybenzoyl)sulfamoyl]adenosine | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(4-dodecyl-1H-1,2,3-triazol-1-yl)-5'-O-{[(2-hydroxyphenyl)carbonyl]sulfamoyl}adenosine, ... | 著者 | Drake, E.J, Duckworth, B.P, Neres, J, Aldrich, C.C, Gulick, A.M. | 登録日 | 2010-08-02 | 公開日 | 2010-10-06 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Biochemical and structural characterization of bisubstrate inhibitors of BasE, the self-standing nonribosomal peptide synthetase adenylate-forming enzyme of acinetobactin synthesis. Biochemistry, 49, 2010
|
|
3O84
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3o84 by Molmil](/molmil-images/mine/3o84) | Structure of BasE N-terminal domain from Acinetobacter baumannii bound to 6-phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid. | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 6-phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid, ... | 著者 | Drake, E.J, Duckworth, B.P, Neres, J, Aldrich, C.C, Gulick, A.M. | 登録日 | 2010-08-02 | 公開日 | 2010-10-06 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Biochemical and structural characterization of bisubstrate inhibitors of BasE, the self-standing nonribosomal peptide synthetase adenylate-forming enzyme of acinetobactin synthesis. Biochemistry, 49, 2010
|
|
3O82
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3o82 by Molmil](/molmil-images/mine/3o82) | Structure of BasE N-terminal domain from Acinetobacter baumannii bound to 5'-O-[N-(2,3-dihydroxybenzoyl)sulfamoyl] adenosine | 分子名称: | 5'-O-{[(2,3-dihydroxyphenyl)carbonyl]sulfamoyl}adenosine, CALCIUM ION, Peptide arylation enzyme | 著者 | Drake, E.J, Duckworth, B.P, Neres, J, Aldrich, C.C, Gulick, A.M. | 登録日 | 2010-08-02 | 公開日 | 2010-10-06 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Biochemical and structural characterization of bisubstrate inhibitors of BasE, the self-standing nonribosomal peptide synthetase adenylate-forming enzyme of acinetobactin synthesis. Biochemistry, 49, 2010
|
|
6CN7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cn7 by Molmil](/molmil-images/mine/6cn7) | |
7RYT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ryt by Molmil](/molmil-images/mine/7ryt) | |
4W1V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4w1v by Molmil](/molmil-images/mine/4w1v) | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a thiazole inhibitor | 分子名称: | 1,2-ETHANEDIOL, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, CHLORIDE ION, ... | 著者 | Finzel, B.C, Dai, R. | 登録日 | 2014-08-13 | 公開日 | 2015-02-04 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | 主引用文献 | Target-Based Identification of Whole-Cell Active Inhibitors of Biotin Biosynthesis in Mycobacterium tuberculosis. Chem.Biol., 22, 2015
|
|
6VHY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vhy by Molmil](/molmil-images/mine/6vhy) | NpsA-ThdA, an artificially fused Adenylation-PCP di-domain NRPS from Klebsiella oxytoca | 分子名称: | 5'-deoxy-5'-({[(2R)-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-2-(3-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine, NpsA Adenylation Domain, Non-ribosomal peptide synthetase fusion protein | 著者 | Kreitler, D.F, Gulick, A.M. | 登録日 | 2020-01-10 | 公開日 | 2020-06-24 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Biosynthesis, Mechanism of Action, and Inhibition of the Enterotoxin Tilimycin Produced by the Opportunistic PathogenKlebsiella oxytoca. Acs Infect Dis., 6, 2020
|
|
5JA2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ja2 by Molmil](/molmil-images/mine/5ja2) | EntF, a Terminal Nonribosomal Peptide Synthetase Module Bound to the non-Native MbtH-Like Protein PA2412 | 分子名称: | 5'-({[(2R,3S)-3-amino-4-hydroxy-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}butyl]sulfonyl}amino)-5'-deoxyadenosine, Enterobactin synthase component F, MbtH-Like Protein PA2412, ... | 著者 | Miller, B.R, Gulick, A.M. | 登録日 | 2016-04-11 | 公開日 | 2016-09-14 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Structures of a Nonribosomal Peptide Synthetase Module Bound to MbtH-like Proteins Support a Highly Dynamic Domain Architecture. J.Biol.Chem., 291, 2016
|
|
5JA1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ja1 by Molmil](/molmil-images/mine/5ja1) | EntF, a Terminal Nonribosomal Peptide Synthetase Module Bound to the MbtH-Like Protein YbdZ | 分子名称: | 5'-({[(2R,3S)-3-amino-4-hydroxy-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}butyl]sulfonyl}amino)-5'-deoxyadenosine, CHLORIDE ION, Enterobactin biosynthesis protein YbdZ, ... | 著者 | Miller, B.R, Gulick, A.M. | 登録日 | 2016-04-11 | 公開日 | 2016-09-14 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Structures of a Nonribosomal Peptide Synthetase Module Bound to MbtH-like Proteins Support a Highly Dynamic Domain Architecture. J.Biol.Chem., 291, 2016
|
|
4W1W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4w1w by Molmil](/molmil-images/mine/4w1w) | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with 7-(diethylamino)-3-(thiophene-2-carbonyl)-2H-chromen-2-one | 分子名称: | 1,2-ETHANEDIOL, 7-(diethylamino)-3-(thiophen-2-ylcarbonyl)-2H-chromen-2-one, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, ... | 著者 | Finzel, B.C, Ran, D. | 登録日 | 2014-08-13 | 公開日 | 2015-02-04 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Target-Based Identification of Whole-Cell Active Inhibitors of Biotin Biosynthesis in Mycobacterium tuberculosis. Chem.Biol., 22, 2015
|
|
4XTU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4xtu by Molmil](/molmil-images/mine/4xtu) | Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor (N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide) | 分子名称: | Bifunctional ligase/repressor BirA, N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide | 著者 | De la Mora-Rey, T, Finzel, B.C. | 登録日 | 2015-01-24 | 公開日 | 2016-01-13 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.6500299 Å) | 主引用文献 | Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor (N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide) To be Published
|
|
3TFT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3tft by Molmil](/molmil-images/mine/3tft) | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, pre-reaction complex with a 3,6-dihydropyrid-2-one heterocycle inhibitor | 分子名称: | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, DIMETHYL SULFOXIDE, PYRIDOXAL-5'-PHOSPHATE | 著者 | Geders, T.W, Finzel, B.C. | 登録日 | 2011-08-16 | 公開日 | 2011-10-19 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Mechanism-based Inactivation by Aromatization of the Transaminase BioA Involved in Biotin Biosynthesis in Mycobaterium tuberculosis. J.Am.Chem.Soc., 133, 2011
|
|
8F2L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8f2l by Molmil](/molmil-images/mine/8f2l) | |
3TFU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3tfu by Molmil](/molmil-images/mine/3tfu) | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, post-reaction complex with a 3,6-dihydropyrid-2-one heterocycle inhibitor | 分子名称: | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, DIMETHYL SULFOXIDE, [5-hydroxy-4-({[6-(3-hydroxypropyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate | 著者 | Geders, T.W, Finzel, B.C. | 登録日 | 2011-08-16 | 公開日 | 2011-10-19 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Mechanism-based Inactivation by Aromatization of the Transaminase BioA Involved in Biotin Biosynthesis in Mycobaterium tuberculosis. J.Am.Chem.Soc., 133, 2011
|
|
6ECW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ecw by Molmil](/molmil-images/mine/6ecw) | |
6ECX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ecx by Molmil](/molmil-images/mine/6ecx) | |