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8RAK
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BU of 8rak by Molmil
Crystal structure of human Dihydroorotate Dehydrogenase in complex with the inhibitor 2-Hydroxy-N-(2-isopropyl-5-methyl-4-(pyridin-4-yloxy)phenyl)pyrazolo[1,5-a]pyridine-3-carboxamide
分子名称: ACETATE ION, Dihydroorotate dehydrogenase (quinone), mitochondrial, ...
著者Alberti, M, Miggiano, R.
登録日2023-12-01
公開日2024-06-19
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献An alternative conformation of the N-terminal loop of human dihydroorotate dehydrogenase drives binding to a potent antiproliferative agent.
Acta Crystallogr D Struct Biol, 80, 2024
6D4R
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BU of 6d4r by Molmil
M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 18 (VCC399134)
分子名称: INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, hydroxy(3-{4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carbonyl}phenyl)oxoammonium
著者Ascher, D.B, Pacitto, A, Blundell, T.L.
登録日2018-04-18
公開日2019-05-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
6D4U
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BU of 6d4u by Molmil
M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 27 (VCC663664)
分子名称: 2-(2,4-dimethoxyphenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
著者Ascher, D.B, Pacitto, A, Blundell, T.L.
登録日2018-04-18
公開日2019-05-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
6D4W
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BU of 6d4w by Molmil
M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 35 (VCC620637)
分子名称: 2-(4-fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
著者Ascher, D.B, Pacitto, A, Blundell, T.L.
登録日2018-04-18
公開日2019-05-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
6D4T
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BU of 6d4t by Molmil
M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 45 (VCC117054)
分子名称: (2S)-N-(2H-1,3-benzodioxol-5-yl)-4-[(isoquinolin-5-yl)sulfonyl]-2-methylpiperazine-1-carboxamide, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
著者Ascher, D.B, Pacitto, A, Blundell, T.L.
登録日2018-04-18
公開日2019-05-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
6D4S
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BU of 6d4s by Molmil
M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 37 (VCC670597)
分子名称: INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide
著者Ascher, D.B, Pacitto, A, Blundell, T.L.
登録日2018-04-18
公開日2019-05-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
6D4Q
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BU of 6d4q by Molmil
M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 14 (VCC900455)
分子名称: INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, cycloheptyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone
著者Ascher, D.B, Pacitto, A, Blundell, T.L.
登録日2018-04-18
公開日2019-05-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
7A6Q
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BU of 7a6q by Molmil
Crystal structure of human aldehyde dehydrogenase 1A3 in complex with selective NR6 inhibitor compound
分子名称: (3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium, 3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile, Aldehyde dehydrogenase family 1 member A3, ...
著者Gelardi, E.L.M, Garavaglia, S.
登録日2020-08-26
公開日2021-02-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献A Selective Competitive Inhibitor of Aldehyde Dehydrogenase 1A3 Hinders Cancer Cell Growth, Invasiveness and Stemness In Vitro.
Cancers (Basel), 13, 2021
6TE5
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BU of 6te5 by Molmil
Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with LQ43 inhibitor compound
分子名称: 6-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine, Aldehyde dehydrogenase family 1 member A3, GLYCEROL, ...
著者Gelardi, E.L.M, Garavaglia, S.
登録日2019-11-11
公開日2020-11-18
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (3.25 Å)
主引用文献Imidazo[1,2- a ]pyridine Derivatives as Aldehyde Dehydrogenase Inhibitors: Novel Chemotypes to Target Glioblastoma Stem Cells.
J.Med.Chem., 63, 2020
6TRY
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BU of 6try by Molmil
Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with MF13 inhibitor compound
分子名称: 8-(4-chlorophenyl)-2-phenyl-imidazo[1,2-a]pyridine, Aldehyde dehydrogenase family 1 member A3, GLYCEROL, ...
著者Gelardi, E.L.M, Garavaglia, S.
登録日2019-12-19
公開日2021-01-13
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Progress in the Field of Aldehyde Dehydrogenase Inhibitors: Novel Imidazo[1,2- a ]pyridines against the 1A Family.
Acs Med.Chem.Lett., 11, 2020
6GA0
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BU of 6ga0 by Molmil
Crystal structure of a thermophilic O6-alkylguanine-DNA alkyltransferase-derived self-labeling protein-tag in covalent complex with SNAP-Vista Green
分子名称: 5-[(4-methylphenyl)methylcarbamoyl]-2-(6-oxidanyl-3-oxidanylidene-4~{H}-xanthen-9-yl)benzoic acid, Methylated-DNA--protein-cysteine methyltransferase, SULFATE ION
著者Miggiano, R, Rossi, F, Rizzi, M.
登録日2018-04-11
公開日2018-05-09
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal structure of a thermophilic O6-alkylguanine-DNA alkyltransferase-derived self-labeling protein-tag in covalent complex with a fluorescent probe.
Biochem. Biophys. Res. Commun., 500, 2018
6D4V
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BU of 6d4v by Molmil
M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 22 (VCC061422)
分子名称: 2-cyclohexyl-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
著者Ascher, D.B, Pacitto, A, Blundell, T.L.
登録日2018-04-18
公開日2019-05-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
5HKL
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BU of 5hkl by Molmil
Crystal structure of Mycobacterium tuberculosis H37Rv orotate phosphoribosyltransferase in complex with inorganic phosphate
分子名称: Orotate phosphoribosyltransferase, PHOSPHATE ION
著者Donini, S, Bolognesi, G, Rizzi, M.
登録日2016-01-14
公開日2017-01-25
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.899 Å)
主引用文献Structural investigations on orotate phosphoribosyltransferase from Mycobacterium tuberculosis, a key enzyme of the de novo pyrimidine biosynthesis.
Sci Rep, 7, 2017
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