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PDB: 106 件
6VVB
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BU of 6vvb by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with 6-methyl-5-(4-phenylthiazol-2-yl)-2- (trifluoromethyl)nicotinic acid (fragment 10)
分子名称: 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid, Dihydrofolate reductase, ...
著者Tyrakis, P, Dias, M.V.B.
登録日2020-02-17
公開日2020-07-15
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
6VV9
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BU of 6vv9 by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with JEB300
分子名称: 5-[4-(1H-indol-3-yl)butoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid, COBALT (II) ION, Dihydrofolate reductase, ...
著者Ribeiro, J.A, Chavez-Pacheco, S.M, Dias, M.V.B.
登録日2020-02-17
公開日2020-07-15
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
6NOR
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BU of 6nor by Molmil
Crystal structure of GenD2 from gentamicin A biosynthesis in complex with NAD
分子名称: NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Putative NAD dependent dehydrogenase
著者Araujo, N.C, Bury, P.S, Huang, F, Leadlay, P.F, Dias, M.V.B.
登録日2019-01-16
公開日2019-05-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.402 Å)
主引用文献Crystal Structure of GenD2, an NAD-Dependent Oxidoreductase Involved in the Biosynthesis of Gentamicin.
Acs Chem.Biol., 14, 2019
6NNI
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BU of 6nni by Molmil
Structure of closed state of Dihydrofolate reductase from Mycobacterium tuberculosis in complex with NADPH and pyrimethamine
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, COBALT (II) ION, ...
著者Ribeiro, J.A, Chavez-Pacheco, S.M, Dias, M.V.B.
登録日2019-01-15
公開日2019-07-17
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.561 Å)
主引用文献Crystal structures of the closed form of Mycobacterium tuberculosis dihydrofolate reductase in complex with dihydrofolate and antifolates.
Acta Crystallogr D Struct Biol, 75, 2019
6NND
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BU of 6nnd by Molmil
Structure of Dihydrofolate reductase from Mycobacterium tuberculosis in complex with NADPH and dihydrofolate
分子名称: COBALT (II) ION, DIHYDROFOLIC ACID, Dihydrofolate reductase, ...
著者Ribeiro, J.A, Chavez-Pacheco, S.M, Dias, M.V.B.
登録日2019-01-14
公開日2019-07-17
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal structures of the closed form of Mycobacterium tuberculosis dihydrofolate reductase in complex with dihydrofolate and antifolates.
Acta Crystallogr D Struct Biol, 75, 2019
6VS8
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BU of 6vs8 by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with ethyl 2-methyl thiazole-4-carboxylate(fragment 3)
分子名称: COBALT (II) ION, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Ribeiro, J.A, Dias, M.V.B.
登録日2020-02-10
公開日2020-07-15
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.829 Å)
主引用文献Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
6VSF
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BU of 6vsf by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with 4-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-4-oxobutanoic acid(fragment 16)
分子名称: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid, COBALT (II) ION, Dihydrofolate reductase, ...
著者Ribeiro, J.A, Dias, M.V.B.
登録日2020-02-11
公開日2020-07-15
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.012 Å)
主引用文献Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
6UI5
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BU of 6ui5 by Molmil
Tmn9 in complex with cofactor FAD
分子名称: 2-polyprenyl-6-methoxyphenol hydroxylase-like FAD-dependent oxidoreductase, FLAVIN-ADENINE DINUCLEOTIDE
著者Paiva, F.C.R, Little, R, Leadlay, P, Dias, M.V.B.
登録日2019-09-30
公開日2020-10-07
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Tmn9 in complex with cofactor FAD
To Be Published
6VS6
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BU of 6vs6 by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with 3-(furan-2-yl)-1-methyl-1H-pyrazole-5-carboxylic acid (fragment 2)
分子名称: 3-(furan-2-yl)-1-methyl-1H-pyrazole-5-carboxylic acid, COBALT (II) ION, Dihydrofolate reductase, ...
著者Ribeiro, J.A, Dias, M.V.B.
登録日2020-02-10
公開日2020-07-15
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.853 Å)
主引用文献Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
6VV6
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BU of 6vv6 by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with JEB113
分子名称: 1-(4-fluorophenyl)-5-[3-(1H-indol-3-yl)propoxy]-1H-pyrazole-4-carboxylic acid, COBALT (II) ION, Dihydrofolate reductase, ...
著者Ribeiro, J.A, Dias, M.V.B, Chaves-Pacheco, S.M.
登録日2020-02-17
公開日2020-07-15
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.235 Å)
主引用文献Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
6NNE
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BU of 6nne by Molmil
Crystal structure of Dihydrofolate reductase from Mycobacterium tuberculosis in complex with diaverdine
分子名称: 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine, COBALT (II) ION, Dihydrofolate reductase, ...
著者Ribeiro, J.A, Chavez-Pacheco, S.M, Dias, M.V.B.
登録日2019-01-14
公開日2019-07-17
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.595 Å)
主引用文献Crystal structures of the closed form of Mycobacterium tuberculosis dihydrofolate reductase in complex with dihydrofolate and antifolates.
Acta Crystallogr D Struct Biol, 75, 2019
6VSD
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BU of 6vsd by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with 3-((thiophen-2-ylthio)methyl)benzoic acid (fragment 13)
分子名称: 3-(thiophen-2-ylsulfanylmethyl)benzoic acid, COBALT (II) ION, Dihydrofolate reductase, ...
著者Ribeiro, J.A, Dias, M.V.B.
登録日2020-02-11
公開日2020-07-15
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.693 Å)
主引用文献Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
6VSG
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BU of 6vsg by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with 4-(trifluoromethyl)benzene-1,2-diamine(fragment 17)
分子名称: 4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE, COBALT (II) ION, Dihydrofolate reductase, ...
著者Ribeiro, J.A, Dias, M.V.B.
登録日2020-02-11
公開日2020-07-15
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.304 Å)
主引用文献Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
8COW
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BU of 8cow by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-(cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine
分子名称: 5-(2-cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine, COBALT (II) ION, Dihydrofolate reductase, ...
著者Kirkman, T.J, Dias, M.V.B, Coyne, A.G.
登録日2023-03-01
公開日2024-03-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Currently unpublished
To Be Published
8COX
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BU of 8cox by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with N-(2-(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, Coyne, A.G.
登録日2023-03-01
公開日2024-03-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Currently unpublished
To Be Published
8CQ8
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BU of 8cq8 by Molmil
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
8CQ9
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BU of 8cq9 by Molmil
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
8CQA
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BU of 8cqa by Molmil
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
8COP
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BU of 8cop by Molmil
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
8COQ
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BU of 8coq by Molmil
Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-(cyclopropylethynyl)-6-(2-methoxyphenyl)pyrimidine-2,4-diamine
分子名称: 5-(2-cyclopropylethynyl)-6-(2-methoxyphenyl)pyrimidine-2,4-diamine, COBALT (II) ION, Dihydrofolate reductase, ...
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 (1.7 Å)
主引用文献Currently unpublished
To Be Published
5U18
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BU of 5u18 by Molmil
Crystal structure of a methyltransferase involved in the biosynthesis of gentamicin in complex with the Geneticin
分子名称: GENETICIN, N-3'' methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE
著者Bury, P, Huang, F, Leadlay, P, Dias, M.V.B.
登録日2016-11-28
公開日2017-11-01
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.195 Å)
主引用文献Structural Basis of the Selectivity of GenN, an Aminoglycoside N-Methyltransferase Involved in Gentamicin Biosynthesis.
ACS Chem. Biol., 12, 2017
5U1E
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BU of 5u1e by Molmil
Crystal structure of a methyltransferase involved in the biosynthesis of gentamicin in complex with the kanamycin B
分子名称: (1R,2S,3S,4R,6S)-4,6-DIAMINO-3-[(3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-HYDROXYCYCLOHEXYL 2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSIDE, Putative gentamicin methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE
著者Bury, P, Huang, F, Leadlay, P, Dias, M.V.B.
登録日2016-11-28
公開日2017-11-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.213 Å)
主引用文献Structural Basis of the Selectivity of GenN, an Aminoglycoside N-Methyltransferase Involved in Gentamicin Biosynthesis.
ACS Chem. Biol., 12, 2017
5U19
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BU of 5u19 by Molmil
Crystal structure of a methyltransferase involved in the biosynthesis of gentamicin in complex with (1R,2S,3S,4R,6R)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
分子名称: (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside, MAGNESIUM ION, Putative gentamicin methyltransferase, ...
著者Bury, P, Huang, F, Leadlay, P, Dias, M.V.B.
登録日2016-11-28
公開日2017-11-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.902 Å)
主引用文献Structural Basis of the Selectivity of GenN, an Aminoglycoside N-Methyltransferase Involved in Gentamicin Biosynthesis.
ACS Chem. Biol., 12, 2017
5U1I
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BU of 5u1i by Molmil
Crystal structure of a methyltransferase involved in the biosynthesis of gentamicin in complex with the methylated Kanamycin B
分子名称: (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-3-(methylamino)-alpha-D-glucopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside, CALCIUM ION, Putative gentamicin methyltransferase, ...
著者Bury, P, Huang, F, Leadlay, P, Dias, M.V.B.
登録日2016-11-28
公開日2017-11-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.932 Å)
主引用文献Structural Basis of the Selectivity of GenN, an Aminoglycoside N-Methyltransferase Involved in Gentamicin Biosynthesis.
ACS Chem. Biol., 12, 2017
8CRH
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BU of 8crh by Molmil
Crystal structure of Candida auris dihydrofolate reductase complexed with NADPH and cycloguanil
分子名称: 5-(4-chlorophenyl)-6,6-dimethyl-1,4-dihydro-1,3,5-triazine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Kirkman, T.J, Dias, M.V.B.
登録日2023-03-08
公開日2023-08-02
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Crystal structure of dihydrofolate reductase from the emerging pathogenic fungus Candida auris.
Acta Crystallogr D Struct Biol, 79, 2023

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件を2024-08-28に公開中

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