PDB: 22592 件ウェブページステータス検索Chemie searchBIRD

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6HF0	M. tuberculosis DprE1 covalently bound to a nitrobenzoxacinone. 分子名称: 2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one, Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE 著者 Futterer, K, Batt, S.M, Besra, G.S. 登録日 2018-08-21 公開日 2018-08-29 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (2.384 Å) 主引用文献 Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1. Sci Rep, 8, 2018
6HEZ	M tuberculosis DprE1 in complex with BTZ043 分子名称: 8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one, Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, ... 著者 Futterer, K, Batt, S.M, Besra, G.S. 登録日 2018-08-21 公開日 2018-08-29 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1. Sci Rep, 8, 2018
173D	MULTIPLE BINDING MODES OF ANTICANCER DRUG ACTINOMYCIN D: X-RAY, MOLECULAR MODELING, AND SPECTROSCOPIC STUDIES OF D(GAAGCTTC)2-ACTINOMYCIN D COMPLEXES AND ITS HOST DNA 分子名称: ACTINOMYCIN D, DNA (5'-D(*GP*AP*AP*GP*CP*TP*TP*C)-3') 著者 Kamitori, S, Takusagawa, F. 登録日 1994-04-18 公開日 1994-10-15 最終更新日 2024-07-10 実験手法 X-RAY DIFFRACTION (3 Å) 主引用文献 Multiple Binding Modes of Anticancer Drug Actinomycin D: X-Ray, Molecular Modeling, and Spectroscopic Studies of D(Gaagcttc)2-Actinomycin D Complexes and its Host DNA J.Am.Chem.Soc., 116, 1994
3OEY	Crystal structure of InhA_T266E:NADH complex 分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE 著者 Molle, V, Gulten, G, Vilcheze, C, Veyron-Churlet, R, Zanella-Cleon, I, Sacchettini, J.C, Jacobs Jr, W.R, Kremer, L. 登録日 2010-08-13 公開日 2010-12-01 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Phosphorylation of InhA inhibits mycolic acid biosynthesis and growth of Mycobacterium tuberculosis. Mol.Microbiol., 78, 2010
3OEW	Crystal structure of wild-type InhA:NADH complex 分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE 著者 Molle, V, Gulten, G, Vilcheze, C, Veyron-Churlet, R, Zanella-Cleon, I, Sacchettini, J.C, Jacobs Jr, W.R, Kremer, L. 登録日 2010-08-13 公開日 2010-12-01 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Phosphorylation of InhA inhibits mycolic acid biosynthesis and growth of Mycobacterium tuberculosis. Mol.Microbiol., 78, 2010
8JA8	Crystal structure of Mycobacterium tuberculosis LpqY with trehalose bound in a closed liganded form 分子名称: SULFATE ION, Trehalose-binding lipoprotein LpqY, alpha-D-glucopyranose-(1-1)-alpha-D-glucopyranose 著者 Zhang, B, Liang, J, Rao, Z. 登録日 2023-05-05 公開日 2023-09-27 最終更新日 2024-04-10 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Molecular recognition of trehalose and trehalose analogues by Mycobacterium tuberculosis LpqY-SugABC. Proc.Natl.Acad.Sci.USA, 120, 2023
8EVO	Sulfatase from Mycobacterium tuberculosis (Rv3406) in complex with inhibitor FG2216 分子名称: Alpha-ketoglutarate-dependent sulfate ester dioxygenase, N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE, NICKEL (II) ION 著者 Juan, T.-J, Leung, I, Squire, C.J. 登録日 2022-10-20 公開日 2023-10-25 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 Sulfatase from Mycobacterium tuberculosis (Rv3406) in complex with inhibitors NOG and FG2216 To Be Published
6HF3	M tuberculosis DprE1 in complex with a covalently bound nitrobenzothiazinone 分子名称: 2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form, Decaprenylphosphoryl-beta-D-ribose oxidase, ... 著者 Futterer, K, Batt, S.M, Besra, G.S. 登録日 2018-08-21 公開日 2018-08-29 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1. Sci Rep, 8, 2018
8OGH	Truncated 1-deoxy-D-xylulose 5-phosphate synthase (DXPS) from Mycobacterium tuberculosis with butylacetylphosphonate (BAP) bound 分子名称: 1,2-ETHANEDIOL, 1-deoxy-D-xylulose-5-phosphate synthase, DI(HYDROXYETHYL)ETHER, ... 著者 Gawriljuk, O.V, Oerlemans, R, Groves, R.M. 登録日 2023-03-20 公開日 2023-05-10 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Structure of Mycobacterium tuberculosis 1-Deoxy-D-Xylulose 5-Phosphate Synthase in Complex with Butylacetylphosphonate Crystals, 13, 2023
5W07	CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN12855, EBSI 4333. 分子名称: (~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine, Enoyl-[acyl-carrier-protein] reductase [NADH] 著者 Abendroth, J, Edwards, T.E, Lorimer, D. 登録日 2017-05-30 公開日 2018-06-13 最終更新日 2024-03-13 実験手法 X-RAY DIFFRACTION (2.65 Å) 主引用文献 Discovery of a cofactor-independent inhibitor of Mycobacterium tuberculosis InhA To Be Published
3OF2	Crystal structure of InhA_T266D:NADH complex 分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE 著者 Molle, V, Gulten, G, Vilcheze, C, Veyron-Churlet, R, Zanella-Cleon, I, Sacchettini, J.C, Jacobs Jr, W.R, Kremer, L. 登録日 2010-08-13 公開日 2010-12-01 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Phosphorylation of InhA inhibits mycolic acid biosynthesis and growth of Mycobacterium tuberculosis. Mol.Microbiol., 78, 2010
1DSD	NMR STUDY OF DNA (5'-D(*GP*AP*TP*GP*CP*TP*TP*C)-3') T:T MISMATCHED DUPLEX COMPLEXED WITH ACTINOMYCIN D, MINIMIZED AVERAGE STRUCTURE 分子名称: ACTINOMYCIN D, DNA (5'-D(*GP*AP*TP*GP*CP*TP*TP*C)-3') 著者 Lian, C, Robinson, H, Wang, A.H.-J. 登録日 1996-08-10 公開日 1996-12-07 最終更新日 2024-07-10 実験手法 SOLUTION NMR 主引用文献 Structure of Actinomycin D Bound with (Gaagcttc)2 and (Gatgcttc)2 and its Binding to the (Cag)N:(Ctg)N Triplet Sequence by NMR Analysis J.Am.Chem.Soc., 118, 1996
1DSC	NMR STUDY OF DNA (5'-D(*GP*AP*AP*GP*CP*TP*TP*C)-3') SELF-COMPLEMENTARY DUPLEX COMPLEXED WITH ACTINOMYCIN D, MINIMIZED AVERAGE STRUCTURE 分子名称: ACTINOMYCIN D, DNA (5'-D(*GP*AP*AP*GP*CP*TP*TP*C)-3') 著者 Lian, C, Robinson, H, Wang, A.H.-J. 登録日 1996-08-10 公開日 1996-12-07 最終更新日 2024-07-10 実験手法 SOLUTION NMR 主引用文献 Structure of Actinomycin D Bound with (Gaagcttc)2 and (Gatgcttc)2 and its Binding to the (Cag)N:(Ctg)N Triplet Sequence by NMR Analysis J.Am.Chem.Soc., 118, 1996
4G2G	Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4,4'-(1H-1,2,3-triazole-1,5-diyl)diphenol 分子名称: 4,4'-(1H-1,2,3-triazole-1,5-diyl)diphenol, Cytochrome P450 121, DIMETHYL SULFOXIDE, ... 著者 Hudson, S.A. 登録日 2012-07-12 公開日 2012-09-05 最終更新日 2023-11-08 実験手法 X-RAY DIFFRACTION (2.25 Å) 主引用文献 Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121 Angew.Chem.Int.Ed.Engl., 51, 2012
5NZ0	Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with linezolid 分子名称: 1,2-ETHANEDIOL, HTH-type transcriptional regulator EthR, N-{[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide 著者 Blaszczyk, M, Mendes, V, Nikiforov, P.O, Blundell, T.L. 登録日 2017-05-12 公開日 2018-05-30 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.825 Å) 主引用文献 The antibiotics linezolid and sutezolid are ligands for Mycobacterium tuberculosis EthR To Be Published
8COP	Mycobacterium tuberculosis dihydrofolate reductase in complex with N-(4-(2,6-diamino-5-(cyclopropylethynyl)pyrimidin-4-yl)phenyl)methanesulfonamide 分子名称: COBALT (II) ION, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... 著者 Kirkman, T.J, Dias, M.V.B. 登録日 2023-02-28 公開日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Expansion of a series of pyrimidine derivatives utilising fragment-based merging showcasing anleads to increased affinity with to Mycobacterium tuberculosis dihydrofolate reductase To Be Published
8CQ8	Mycobacterium tuberculosis dihydrofolate reductase in complex with methyl 4-(2,6-diamino-5-(cyclopropylethynyl)pyrimidin-4-yl)benzoate 分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, COBALT (II) ION, Dihydrofolate reductase, ... 著者 Kirkman, T.J, Dias, M.V.B, Coyne, A.G. 登録日 2023-03-04 公開日 2024-03-13 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Expansion of a series of pyrimidine derivatives utilising fragment-based merging leads to increased affinity to Mycobacterium tuberculosis dihydrofolate reductase (unpublished currently) To Be Published
8CQA	Mycobacterium tuberculosis dihydrofolate reductase in complex with N-(4-(2,6-diamino-5-(cyclopropylethynyl)pyrimidin-4-yl)phenyl)acetamide 分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, COBALT (II) ION, Dihydrofolate reductase, ... 著者 Kirkman, T.J, Dias, M.V.B, Coyne, A.G. 登録日 2023-03-04 公開日 2024-03-13 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Expansion of a series of pyrimidine derivatives utilising fragment-based merging leads to increased affinity to Mycobacterium tuberculosis dihydrofolate reductase (unpublished currently) To Be Published
8CQ9	Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-(cyclopropylethynyl)-6-(4-(trifluoromethyl)phenyl)pyrimidine-2,4-diamine 分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[(~{E})-2-cyclopropylethenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine, COBALT (II) ION, ... 著者 Kirkman, T.J, Dias, M.V.B, Coyne, A.G. 登録日 2023-03-04 公開日 2024-03-13 実験手法 X-RAY DIFFRACTION (1.75 Å) 主引用文献 Expansion of a series of pyrimidine derivatives utilising fragment-based merging leads to increased affinity to Mycobacterium tuberculosis dihydrofolate reductase (unpublished currently) To Be Published
5OIP	InhA (T2A mutant) complexed with 1-(Pyridin-3-ylmethyl)-3-(1-(pyrimidin-2-yl)piperidin-4-yl)urea 分子名称: 1-(pyridin-3-ylmethyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... 著者 Convery, M.A. 登録日 2017-07-19 公開日 2018-02-14 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.71 Å) 主引用文献 Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem, 13, 2018
6G6V	Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in complex with 4-(2-carboxybenzoyl)-2-nitrobenzoic acid at 1.9A resolution. 分子名称: 4-(2-carboxyphenyl)carbonyl-2-nitro-benzoic acid, Phosphopantetheine adenylyltransferase 著者 Blaszczyk, M, Blundell, T.L. 登録日 2018-04-03 公開日 2019-04-10 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.942 Å) 主引用文献 Fragment linking applied to the discovery of Mycobacterium tuberculosis phosphopantetheine adenylyltransferase inhibitors To Be Published
5OIQ	InhA (T2A mutant) complexed with 2,6-dimethyl-3-phenylpyridin-4(1H)-one 分子名称: 2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE 著者 Convery, M.A. 登録日 2017-07-19 公開日 2018-02-14 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.65 Å) 主引用文献 Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem, 13, 2018
5OIC	InhA (T2A mutant) complexed with (4-((1H-pyrazol-1-yl)methyl)phenyl)methanol 分子名称: 2-ETHOXYETHANOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... 著者 Convery, M.A. 登録日 2017-07-18 公開日 2018-02-14 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.87 Å) 主引用文献 Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem, 13, 2018
5OIO	InhA (T2A mutant) complexed with 5-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)-N-ethyl-1,3,4-thiadiazol-2-amine 分子名称: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE 著者 Convery, M.A. 登録日 2017-07-19 公開日 2018-02-14 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.74 Å) 主引用文献 Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem, 13, 2018
5OIR	InhA (T2A mutant) complexed with 2,6-Dimethyl-3-(1-(pyrimidin-2-yl)piperidin-4-yl)pyridin-4(1H)-one 分子名称: 2,6-dimethyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1~{H}-pyridin-4-one, 2-ETHOXYETHANOL, Enoyl-[acyl-carrier-protein] reductase [NADH], ... 著者 Convery, M.A. 登録日 2017-07-19 公開日 2018-02-14 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.97 Å) 主引用文献 Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem, 13, 2018

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