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Discovery and Characterization of a Cell-Permeable, Small-molecule c-Abl Kinase Activator that Binds to the Myristoyl Binding Site
分子名称:	(5R)-5-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]imidazolidine-2,4-dione, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, GLYCEROL, ...
著者	Yang, J, Campobasso, N, Biju, M.P, Fisher, K, Pan, X.Q, Cottom, J, Galbraith, S, Ho, T, Zhang, H, Hong, X, Ward, P, Hofmann, G, Siegfried, B.
登録日	2010-12-13
公開日	2011-03-09
最終更新日	2024-02-21
実験手法	X-RAY DIFFRACTION (1.85 Å)
主引用文献	Discovery and Characterization of a Cell-Permeable, Small-Molecule c-Abl Kinase Activator that Binds to the Myristoyl Binding Site. Chem.Biol., 18, 2011

5D6S

Structure of epoxyqueuosine reductase from Streptococcus thermophilus.
分子名称:	COBALAMIN, Epoxyqueuosine reductase, IRON/SULFUR CLUSTER
著者	Payne, K.A.P, Fisher, K, Dunstan, M.S, Sjuts, H, Leys, D.
登録日	2015-08-12
公開日	2015-09-23
最終更新日	2015-11-25
実験手法	X-RAY DIFFRACTION (2.65 Å)
主引用文献	Epoxyqueuosine Reductase Structure Suggests a Mechanism for Cobalamin-dependent tRNA Modification. J.Biol.Chem., 290, 2015

5E1W

Crystal structure of the organohalide sensing RdhR-CbdbA1625 transcriptional regulator in the ligand free form
分子名称:	Transcriptional regulator, MarR family
著者	Quezada, C.P, Dunstan, M.S, Fisher, K, Leys, D.
登録日	2015-09-30
公開日	2016-10-05
実験手法	X-RAY DIFFRACTION (1.392 Å)
主引用文献	Crystal structures of RdhRCbdbA1625 provide insight into sensing of chloroaromatic compounds by MarR-type regulators to be published

5E1Z

Crystal structure of the organohalide sensing RdhR-CbdbA1625 transcriptional regulator in the 2,4-dichlorophenol bound form
分子名称:	2,4-dichlorophenol, Transcriptional regulator, MarR family
著者	Quezada, C.P, Dunstan, M.S, Fisher, K, Leys, D.
登録日	2015-09-30
公開日	2016-10-05
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (1.66 Å)
主引用文献	Crystal structures of RdhRCbdbA1625 provide insight into sensing of chloroaromatic compounds by MarR-type regulators to be published

5E20

Crystal structure of the organohalide sensing RdhR-CbdbA1625 transcriptional regulator in the 2,3-dichlorophenol bound form
分子名称:	2,3-dichlorophenol, Transcriptional regulator, MarR family
著者	Quezada, C.P, Dunstan, M.S, Fisher, K, Leys, D.
登録日	2015-09-30
公開日	2016-10-05
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (1.97 Å)
主引用文献	Crystal structures of RdhRCbdbA1625 provide insight into sensing of chloroaromatic compounds by MarR-type regulators To be published

5E1X

Crystal structure of the organohalide sensing RdhR-CbdbA1625 transcriptional regulator in the 3,4-dichlorophenol bound form
分子名称:	3,4-dichlorophenol, Transcriptional regulator, MarR family
著者	Quezada, C.P, Dunstan, M.S, Fisher, K, Leys, D.
登録日	2015-09-30
公開日	2016-10-05
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (1.46 Å)
主引用文献	Crystal structures of RdhRCbdbA1625 provide insight into sensing of chloroaromatic compounds by MarR-type regulators TO BE PUBLISHED

4O1E

Structure of a methyltransferase component in complex with MTHF involved in O-demethylation
分子名称:	5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID, Dihydropteroate synthase DHPS
著者	Sjuts, H, Dunstan, M.S, Fisher, K, Leys, D.
登録日	2013-12-15
公開日	2015-01-21
最終更新日	2024-03-20
実験手法	X-RAY DIFFRACTION (1.61 Å)
主引用文献	Structures of the methyltransferase component of Desulfitobacterium hafniense DCB-2 O-demethylase shed light on methyltetrahydrofolate formation Acta Crystallogr.,Sect.D, 71, 2015

4O0Q

Apo structure of a methyltransferase component involved in O-demethylation
分子名称:	Dihydropteroate synthase DHPS
著者	Sjuts, H, Dunstan, M.S, Fisher, K, Leys, D.
登録日	2013-12-14
公開日	2015-01-21
最終更新日	2024-03-20
実験手法	X-RAY DIFFRACTION (1.92 Å)
主引用文献	Structures of the methyltransferase component of Desulfitobacterium hafniense DCB-2 O-demethylase shed light on methyltetrahydrofolate formation Acta Crystallogr.,Sect.D, 71, 2015

4O1F

Structure of a methyltransferase component in complex with THF involved in O-demethylation
分子名称:	(6S)-5,6,7,8-TETRAHYDROFOLATE, Dihydropteroate synthase DHPS
著者	Sjuts, H, Dunstan, M.S, Fisher, K, Leys, D.
登録日	2013-12-15
公開日	2015-01-21
最終更新日	2023-11-08
実験手法	X-RAY DIFFRACTION (1.8 Å)
主引用文献	Structures of the methyltransferase component of Desulfitobacterium hafniense DCB-2 O-demethylase shed light on methyltetrahydrofolate formation Acta Crystallogr.,Sect.D, 71, 2015

4JGI

1.5 Angstrom crystal structure of a novel cobalamin-binding protein from Desulfitobacterium hafniense DCB-2
分子名称:	CO-METHYLCOBALAMIN, Putative uncharacterized protein
著者	Sjuts, H, Dunstan, M.S, Fisher, K, Leys, D.
登録日	2013-03-01
公開日	2013-08-07
最終更新日	2024-02-28
実験手法	X-RAY DIFFRACTION (1.5 Å)
主引用文献	Structure of the cobalamin-binding protein of a putative O-demethylase from Desulfitobacterium hafniense DCB-2. Acta Crystallogr.,Sect.D, 69, 2013

5W4W

Identification and Profiling of a Selective and Brain Penetrant Radioligand for In Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors
分子名称:	4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-6-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one, Casein kinase I isoform delta, SULFATE ION
著者	Liu, S.
登録日	2017-06-13
公開日	2017-06-28
最終更新日	2024-03-13
実験手法	X-RAY DIFFRACTION (1.99 Å)
主引用文献	Identification and Profiling of a Selective and Brain Penetrant Radioligand for in Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors. ACS Chem Neurosci, 8, 2017

5NY5

The apo structure of 3,4-dihydroxybenzoic acid decarboxylases from Enterobacter cloacae
分子名称:	3,4-dihydroxybenzoate decarboxylase, GLYCEROL
著者	Dordic, A, Gruber, K, Payer, S, Glueck, S, Pavkov-Keller, T, Marshall, S, Leys, D.
登録日	2017-05-11
公開日	2017-09-13
最終更新日	2020-11-18
実験手法	X-RAY DIFFRACTION (2.501 Å)
主引用文献	Regioselective para-Carboxylation of Catechols with a Prenylated Flavin Dependent Decarboxylase. Angew. Chem. Int. Ed. Engl., 56, 2017

4KBC

CK1d in complex with {4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDIN-2-YL}METHANOL inhibitor
分子名称:	1,2-ETHANEDIOL, Casein kinase I isoform delta, SULFATE ION, ...
著者	Liu, S.
登録日	2013-04-23
公開日	2013-09-18
最終更新日	2024-02-28
実験手法	X-RAY DIFFRACTION (1.98 Å)
主引用文献	Ligand-protein interactions of selective casein kinase 1 delta inhibitors. J.Med.Chem., 56, 2013

4KB8

CK1d in complex with 1-{4-[3-(4-FLUOROPHENYL)-1-METHYL-1H-PYRAZOL-4-YL]PYRIDIN-2-YL}-N-METHYLMETHANAMINE ligand
分子名称:	1-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}-N-methylmethanamine, Casein kinase I isoform delta, N-benzyl-4-(pyridin-3-yl)pyrimidin-2-amine, ...
著者	Liu, S.
登録日	2013-04-23
公開日	2013-09-18
最終更新日	2024-02-28
実験手法	X-RAY DIFFRACTION (1.95 Å)
主引用文献	Ligand-protein interactions of selective casein kinase 1 delta inhibitors. J.Med.Chem., 56, 2013

5O3N

Crystal structure of E. cloacae 3,4-dihydroxybenzoic acid decarboxylase (AroY) reconstituted with prFMN
分子名称:	1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-yl)-D-ribitol, 3,4-dihydroxybenzoate decarboxylase, GLYCEROL, ...
著者	Marshall, S.A, Leys, D.
登録日	2017-05-24
公開日	2017-09-13
最終更新日	2017-10-25
実験手法	X-RAY DIFFRACTION (2.05 Å)
主引用文献	Regioselective para-Carboxylation of Catechols with a Prenylated Flavin Dependent Decarboxylase. Angew. Chem. Int. Ed. Engl., 56, 2017

5O3M

Crystal structure of apo Klebsiella pneumoniae 3,4-dihydroxybenzoic acid decarboxylase (AroY)
分子名称:	Protocatechuate decarboxylase, pentane-1,5-diol
著者	Marshall, S.A, Leys, D.
登録日	2017-05-24
公開日	2017-09-13
最終更新日	2017-10-25
実験手法	X-RAY DIFFRACTION (2.23 Å)
主引用文献	Regioselective para-Carboxylation of Catechols with a Prenylated Flavin Dependent Decarboxylase. Angew. Chem. Int. Ed. Engl., 56, 2017

4KBK

CK1d in complex with (3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}morpholine inhibitor
分子名称:	(3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}morpholine, Casein kinase I isoform delta, SULFATE ION
著者	Liu, S.
登録日	2013-04-23
公開日	2013-09-18
最終更新日	2024-02-28
実験手法	X-RAY DIFFRACTION (2.1 Å)
主引用文献	Ligand-protein interactions of selective casein kinase 1 delta inhibitors. J.Med.Chem., 56, 2013

4KBA

CK1d in complex with 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine inhibitor
分子名称:	9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine, Casein kinase I isoform delta, SULFATE ION
著者	Liu, S.
登録日	2013-04-23
公開日	2013-09-18
最終更新日	2024-02-28
実験手法	X-RAY DIFFRACTION (1.98 Å)
主引用文献	Ligand-protein interactions of selective casein kinase 1 delta inhibitors. J.Med.Chem., 56, 2013

7P9Q

Crystal structure of Indole 3-Carboxylic acid decarboxylase from Arthrobacter nicotianae FI1612 in complex with co-factor prFMN.
分子名称:	1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, AnInD, MANGANESE (II) ION, ...
著者	Gahloth, D, Leys, D.
登録日	2021-07-27
公開日	2022-03-02
最終更新日	2024-01-31
実験手法	X-RAY DIFFRACTION (2.53 Å)
主引用文献	Structural and biochemical characterization of the prenylated flavin mononucleotide-dependent indole-3-carboxylic acid decarboxylase. J.Biol.Chem., 298, 2022

4RAS

Reductive dehalogenase structure suggests a mechanism for B12-dependent dehalogenation
分子名称:	CHLORIDE ION, COBALAMIN, IRON/SULFUR CLUSTER, ...
著者	Quezada, C.P, Payne, K.A.P, Leys, D.
登録日	2014-09-11
公開日	2014-10-15
最終更新日	2024-02-28
実験手法	X-RAY DIFFRACTION (2.3 Å)
主引用文献	Reductive dehalogenase structure suggests a mechanism for B12-dependent dehalogenation. Nature, 517, 2015

5LTE

Crystal structure of the alpha subunit of heme dependent oxidative N-demethylase (HODM)
分子名称:	2-ETHOXYETHANOL, PROTOPORPHYRIN IX CONTAINING FE, SODIUM ION, ...
著者	Ortmayer, M, Leys, D.
登録日	2016-09-06
公開日	2016-11-09
最終更新日	2017-08-30
実験手法	X-RAY DIFFRACTION (1.65 Å)
主引用文献	An oxidative N-demethylase reveals PAS transition from ubiquitous sensor to enzyme. Nature, 539, 2016

5M1E

Crystal structure of N-terminally tagged UbiD from E. coli reconstituted with prFMN cofactor
分子名称:	(16~{R})-11,12,14,14-tetramethyl-3,5-bis(oxidanylidene)-8-[(2~{S},3~{S},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid, 3-octaprenyl-4-hydroxybenzoate carboxy-lyase, MANGANESE (II) ION, ...
著者	Marshall, S.A, Leys, D.
登録日	2016-10-07
公開日	2017-01-11
最終更新日	2024-01-17
実験手法	X-RAY DIFFRACTION (2.62 Å)
主引用文献	Oxidative Maturation and Structural Characterization of Prenylated FMN Binding by UbiD, a Decarboxylase Involved in Bacterial Ubiquinone Biosynthesis. J. Biol. Chem., 292, 2017

5LTI

Crystal structure of the alpha subunit of heme dependent oxidative N-demethylase (HODM) in complex with the dimethylamine substrate
分子名称:	DI(HYDROXYETHYL)ETHER, DIMETHYLAMINE, NITRIC OXIDE, ...
著者	Ortmayer, M, Leys, D.
登録日	2016-09-06
公開日	2016-11-09
最終更新日	2024-01-17
実験手法	X-RAY DIFFRACTION (1.9 Å)
主引用文献	An oxidative N-demethylase reveals PAS transition from ubiquitous sensor to enzyme. Nature, 539, 2016

5M1D

Crystal structure of N-terminally tagged UbiD from E. coli reconstituted with prFMN cofactor
分子名称:	1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, 3-octaprenyl-4-hydroxybenzoate carboxy-lyase, MANGANESE (II) ION, ...
著者	Marshall, S.A, Leys, D.
登録日	2016-10-07
公開日	2017-01-11
最終更新日	2024-01-17
実験手法	X-RAY DIFFRACTION (2.7 Å)
主引用文献	Oxidative Maturation and Structural Characterization of Prenylated FMN Binding by UbiD, a Decarboxylase Involved in Bacterial Ubiquinone Biosynthesis. J. Biol. Chem., 292, 2017

5LTH

Crystal structure of the alpha subunit of heme dependent oxidative N-demethylase (HODM) in complex with the dimethylamine substrate
分子名称:	DI(HYDROXYETHYL)ETHER, DIMETHYLAMINE, PROTOPORPHYRIN IX CONTAINING FE, ...
著者	Ortmayer, M, Leys, D.
登録日	2016-09-06
公開日	2016-11-09
最終更新日	2024-01-17
実験手法	X-RAY DIFFRACTION (1.76 Å)
主引用文献	An oxidative N-demethylase reveals PAS transition from ubiquitous sensor to enzyme. Nature, 539, 2016

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