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1ORK
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BU of 1ork by Molmil
TET REPRESSOR, CLASS D IN COMPLEX WITH 9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEMETHYL-6-DEOXY-TETRACYCLINE
分子名称: 9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEOXY-6-DEMETHYL-TETRACYCLINE, MAGNESIUM ION, TETRACYCLINE REPRESSOR
著者Orth, P, Schnappinger, D, Sum, P.-E, Ellestad, G.A, Hillen, W, Saenger, W, Hinrichs, W.
登録日1998-05-21
公開日1999-06-15
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal structure of the tet repressor in complex with a novel tetracycline, 9-(N,N-dimethylglycylamido)- 6-demethyl-6-deoxy-tetracycline.
J.Mol.Biol., 285, 1999
1QPI
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BU of 1qpi by Molmil
CRYSTAL STRUCTURE OF TETRACYCLINE REPRESSOR/OPERATOR COMPLEX
分子名称: DNA (5'-D(*CP*CP*TP*AP*TP*CP*AP*AP*TP*GP*AP*TP*AP*GP*A)-3'), DNA (5'-D(*TP*CP*TP*AP*TP*CP*AP*TP*TP*GP*AP*TP*AP*GP*G)-3'), IMIDAZOLE, ...
著者Orth, P, Schnappinger, D, Hillen, W, Saenger, W, Hinrichs, W.
登録日1999-05-25
公開日2000-02-28
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural basis of gene regulation by the tetracycline inducible Tet repressor-operator system.
Nat.Struct.Biol., 7, 2000
1A6I
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BU of 1a6i by Molmil
TET REPRESSOR, CLASS D VARIANT
分子名称: TETRACYCLINE REPRESSOR PROTEIN CLASS D
著者Orth, P, Cordes, F, Schnappinger, D, Hillen, W, Saenger, W, Hinrichs, W.
登録日1998-02-25
公開日1999-03-02
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Conformational changes of the Tet repressor induced by tetracycline trapping.
J.Mol.Biol., 279, 1998
4A21
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BU of 4a21 by Molmil
Structure of Mycobacterium tuberculosis fructose 1,6-bisphosphate aldolase bound to sulfate
分子名称: FRUCTOSE-BISPHOSPHATE ALDOLASE, SODIUM ION, SULFATE ION
著者Coincon, M, De la Paz Santangelo, M, Gest, P.M, Guerin, M.E, Pham, H, Ryan, G, Puckett, S.E, Spencer, J.S, Gonzalez-Juarrero, M, Daher, R, Lenaerts, A.J, Schnappinger, D, Therisod, M, Ehrt, S, Jackson, M, Sygusch, J.
登録日2011-09-21
公開日2011-10-05
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Glycolytic and Non-Glycolytic Functions of the Fructose-1,6-Bisphosphate Aldolase of Mycobacterium Tuberculosis, an Essential Enzyme Produced by Replicating and Non-Replicating Bacilli
J.Biol.Chem., 286, 2011
4A22
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BU of 4a22 by Molmil
Structure of Mycobacterium tuberculosis fructose 1,6-bisphosphate aldolase bound to N-(4-hydroxybutyl)- glycolohydroxamic acid bis- phosphate
分子名称: 4-{hydroxy[(phosphonooxy)acetyl]amino}butyl dihydrogen phosphate, FRUCTOSE-BISPHOSPHATE ALDOLASE, SODIUM ION, ...
著者Coincon, M, De la Paz Santangelo, M, Gest, P.M, Guerin, M.E, Pham, H, Ryan, G, Puckett, S.E, Spencer, J.S, Gonzalez-Juarrero, M, Daher, R, Lenaerts, A.J, Schnappinger, D, Therisod, M, Ehrt, S, Jackson, M, Sygusch, J.
登録日2011-09-21
公開日2011-10-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Glycolytic and non-glycolytic functions of Mycobacterium tuberculosis fructose-1,6-bisphosphate aldolase, an essential enzyme produced by replicating and non-replicating bacilli.
J. Biol. Chem., 286, 2011
4W1W
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BU of 4w1w by Molmil
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
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BU of 4xtu by Molmil
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
7M7V
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BU of 7m7v by Molmil
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with Compound 6
分子名称: 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide, Polyketide synthase Pks13
著者Aggarwal, A, Sacchettini, J.C.
登録日2021-03-29
公開日2022-02-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献Optimization of TAM16, a Benzofuran That Inhibits the Thioesterase Activity of Pks13; Evaluation toward a Preclinical Candidate for a Novel Antituberculosis Clinical Target.
J.Med.Chem., 65, 2022
4XTX
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BU of 4xtx by Molmil
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 57 with azide in place of ribose 2'OH
分子名称: 1,2-ETHANEDIOL, 9-[2-azido-2-deoxy-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine, Bifunctional ligase/repressor BirA
著者De la Mora-Rey, T, Finzel, B.C.
登録日2015-01-24
公開日2015-09-02
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.30010319 Å)
主引用文献Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
J.Med.Chem., 58, 2015
4XTY
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BU of 4xty by Molmil
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 63 with Fluorine in place of 2'OH
分子名称: 2',5'-dideoxy-2'-fluoro-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine, Bifunctional ligase/repressor BirA
著者De la Mora-Rey, T, Finzel, B.C.
登録日2015-01-24
公開日2015-09-02
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.80002666 Å)
主引用文献Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
J.Med.Chem., 58, 2015
4XU2
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BU of 4xu2 by Molmil
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 87 with a 3'deoxy ribose
分子名称: 3',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine, Bifunctional ligase/repressor BirA
著者De la Mora-Rey, T, Finzel, B.C.
登録日2015-01-24
公開日2015-09-02
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.8500284 Å)
主引用文献Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
J.Med.Chem., 58, 2015
4XTW
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BU of 4xtw by Molmil
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 46 with azide in place of 2'OH
分子名称: 1,2-ETHANEDIOL, 2'-azido-2',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine, Bifunctional ligase/repressor BirA
著者De la Mora-Rey, T, Finzel, B.C.
登録日2015-01-24
公開日2015-09-02
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.30014467 Å)
主引用文献Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
J.Med.Chem., 58, 2015
4XTZ
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BU of 4xtz by Molmil
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 69 that has a fluorine in place of the ribose 2'OH
分子名称: 9-[2-deoxy-2-fluoro-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine, Bifunctional ligase/repressor BirA
著者De la Mora-Rey, T, Finzel, B.C.
登録日2015-01-24
公開日2015-09-02
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.90000677 Å)
主引用文献Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
J.Med.Chem., 58, 2015
4XU0
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Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 73 that has a 2'-methyl on the ribose
分子名称: 2'-C-methyl-5'-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)adenosine, Bifunctional ligase/repressor BirA
著者De la Mora-Rey, T, Finzel, B.C.
登録日2015-01-24
公開日2015-09-02
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.60000169 Å)
主引用文献Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
J.Med.Chem., 58, 2015
7DB7
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BU of 7db7 by Molmil
Crystal structure of Mycobacterium tuberculosis phenylalanyl-tRNA synthetase in complex with compound GDI05-001
分子名称: 1-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]-3-(1,3-thiazol-2-yl)urea, Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit, ...
著者Xu, M, Zhang, X, Xu, L, Chen, S.
登録日2020-10-19
公開日2021-01-13
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.71 Å)
主引用文献Re-discovery of PF-3845 as a new chemical scaffold inhibiting phenylalanyl-tRNA synthetase in Mycobacterium tuberculosis .
J.Biol.Chem., 2021
7DAW
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Crystal structure of Mycobacterium tuberculosis phenylalanyl-tRNA synthetase
分子名称: Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit, SULFATE ION
著者Xu, M, Zhang, X, Xu, L, Chen, S.
登録日2020-10-18
公開日2021-01-13
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.83 Å)
主引用文献Re-discovery of PF-3845 as a new chemical scaffold inhibiting phenylalanyl-tRNA synthetase in Mycobacterium tuberculosis .
J.Biol.Chem., 2021
7DB8
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Crystal structure of Mycobacterium tuberculosis phenylalanyl-tRNA synthetase in complex with compound PF-3845
分子名称: N-pyridin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]piperidine-1-carboxamide, Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit, ...
著者Xu, M, Zhang, X, Xu, L, Chen, S.
登録日2020-10-19
公開日2021-01-13
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Re-discovery of PF-3845 as a new chemical scaffold inhibiting phenylalanyl-tRNA synthetase in Mycobacterium tuberculosis .
J.Biol.Chem., 2021
4XTV
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Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 36 (N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]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,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]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2015-09-02
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.45000839 Å)
主引用文献Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
J.Med.Chem., 58, 2015
4XU1
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Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 82 that incorporates a morpholine in place of the ribose
分子名称: 1,2-ETHANEDIOL, Bifunctional ligase/repressor BirA, DIMETHYL SULFOXIDE, ...
著者De la Mora-Rey, T, Finzel, B.C.
登録日2015-01-24
公開日2015-09-02
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.70001328 Å)
主引用文献Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
J.Med.Chem., 58, 2015
4XU3
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BU of 4xu3 by Molmil
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 90 that has an acyclic ether in place of the ribose
分子名称: Bifunctional ligase/repressor BirA, CHLORIDE ION, N-({2-[(6-amino-9H-purin-9-yl)methoxy]ethyl}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2015-09-02
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.242677 Å)
主引用文献Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
J.Med.Chem., 58, 2015
6CT5
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BU of 6ct5 by Molmil
PptT PAP(CoA) 8918 complex
分子名称: 4'-phosphopantetheinyl transferase, COENZYME A, DIMETHYL SULFOXIDE, ...
著者Mosior, J, Sacchettini, J, TB Structural Genomics Consortium (TBSGC)
登録日2018-03-22
公開日2019-02-06
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.759346 Å)
主引用文献Opposing reactions in coenzyme A metabolism sensitizeMycobacterium tuberculosisto enzyme inhibition.
Science, 363, 2019
6FKG
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BU of 6fkg by Molmil
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
4WYA
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Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a fragment hit
分子名称: 5-(pyridin-2-yl)thiophene-2-carboxamide, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, PYRIDOXAL-5'-PHOSPHATE
著者Finzel, B.C, Dai, D, Geders, T.W.
登録日2014-11-17
公開日2015-07-15
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Fragment-Based Exploration of Binding Site Flexibility in Mycobacterium tuberculosis BioA.
J.Med.Chem., 58, 2015
4XJO
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Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead
分子名称: 1,2-ETHANEDIOL, 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1H-inden-1-one, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, ...
著者Finzel, B.C, Dai, R.
登録日2015-01-08
公開日2016-01-20
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.5 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
4XJP
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Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead
分子名称: 1,2-ETHANEDIOL, 1-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl}ethanone, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, ...
著者Finzel, B.C, Dai, R.
登録日2015-01-08
公開日2016-01-20
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.6 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

 

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