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6QQ1
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BU of 6qq1 by Molmil
Crystal structure of as isolated Y323F mutant of haem-Cu containing nitrite reductase from Ralstonia pickettii
分子名称: COPPER (II) ION, Copper-containing nitrite reductase, GLYCEROL, ...
著者Antonyuk, S.V, Shenoy, R.T, Hedison, T.M, Eady, R.R, Hasnain, S.S, Scrutton, N.S.
登録日2019-02-16
公開日2019-11-06
最終更新日2020-02-26
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Unexpected Roles of a Tether Harboring a Tyrosine Gatekeeper Residue in Modular Nitrite Reductase Catalysis.
Acs Catalysis, 9, 2019
6QPV
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BU of 6qpv by Molmil
Crystal structure of as isolated Y323A mutant of haem-Cu containing nitrite reductase from Ralstonia pickettii
分子名称: COPPER (II) ION, Copper-containing nitrite reductase, HEME C
著者Antonyuk, S.V, Shenoy, R.T, Hedison, T.M, Eady, R.R, Hasnain, S.S, Scrutton, N.S.
登録日2019-02-15
公開日2019-11-06
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Unexpected Roles of a Tether Harboring a Tyrosine Gatekeeper Residue in Modular Nitrite Reductase Catalysis.
Acs Catalysis, 9, 2019
6QQ0
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BU of 6qq0 by Molmil
Crystal structure of nitrite bound Y323E mutant of haem-Cu containing nitrite reductase from Ralstonia pickettii
分子名称: COPPER (II) ION, Copper-containing nitrite reductase, GLYCEROL, ...
著者Antonyuk, S.V, Shenoy, R.T, Hedison, T.M, Eady, R.R, Hasnain, S.S, Scrutton, N.S.
登録日2019-02-16
公開日2019-11-06
最終更新日2020-02-26
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Unexpected Roles of a Tether Harboring a Tyrosine Gatekeeper Residue in Modular Nitrite Reductase Catalysis.
Acs Catalysis, 9, 2019
5W4W
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BU of 5w4w by Molmil
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
7P9Q
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BU of 7p9q by Molmil
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
6H6V
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BU of 6h6v by Molmil
Structure of the UbiD-class enzyme HmfF from Pelotomaculum thermopropionicum in complex with FMN
分子名称: 3-polyprenyl-4-hydroxybenzoate decarboxylase and related decarboxylases, CALCIUM ION, FLAVIN MONONUCLEOTIDE, ...
著者Payne, K.A.P, Leys, D.
登録日2018-07-30
公開日2019-02-27
最終更新日2019-05-15
実験手法X-RAY DIFFRACTION (2.66 Å)
主引用文献Enzymatic Carboxylation of 2-Furoic Acid Yields 2,5-Furandicarboxylic Acid (FDCA).
Acs Catalysis, 9, 2019
6H6X
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BU of 6h6x by Molmil
Structure of an evolved dimeric form of the UbiD-class enzyme HmfF from Pelotomaculum thermopropionicum in complex 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-y l)-D-ribitol, 3-polyprenyl-4-hydroxybenzoate decarboxylase and related decarboxylases, CALCIUM ION, ...
著者Payne, K.A.P, Leys, D.
登録日2018-07-30
公開日2019-02-27
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Enzymatic Carboxylation of 2-Furoic Acid Yields 2,5-Furandicarboxylic Acid (FDCA).
Acs Catalysis, 9, 2019
4FM8
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BU of 4fm8 by Molmil
Crystal Structure of BACE with Compound 12a
分子名称: (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide, 1,2-ETHANEDIOL, Beta-secretase 1, ...
著者Vajdos, F.F, Varghese, A.H.
登録日2012-06-15
公開日2012-10-03
最終更新日2013-06-19
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors.
J.Med.Chem., 55, 2012
4KBC
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BU of 4kbc by Molmil
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
4KBK
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BU of 4kbk by Molmil
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
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BU of 4kba by Molmil
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
4KB8
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BU of 4kb8 by Molmil
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
5LTE
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BU of 5lte by Molmil
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2024-05-08
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
5M1D
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BU of 5m1d by Molmil
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
5M1B
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BU of 5m1b by Molmil
Crystal structure of C-terminally tagged apo-UbiD from E. coli
分子名称: 3-octaprenyl-4-hydroxybenzoate carboxy-lyase
著者White, M, 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 (3.15 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
5M1C
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BU of 5m1c by Molmil
Crystal structure of N-terminally tagged apo-UbiD from E. coli
分子名称: 3-octaprenyl-4-hydroxybenzoate carboxy-lyase, TETRAETHYLENE GLYCOL
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 (2.75 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
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BU of 5lti by Molmil
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
5LTH
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BU of 5lth by Molmil
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
5M1E
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BU of 5m1e by Molmil
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
7ABN
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BU of 7abn by Molmil
Structure of the reversible pyrrole-2-carboxylic acid decarboxylase PA0254/HudA
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, IMIDAZOLE, MANGANESE (II) ION, ...
著者Leys, D.
登録日2020-09-08
公開日2021-04-07
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Structure and Mechanism of Pseudomonas aeruginosa PA0254/HudA, a prFMN-Dependent Pyrrole-2-carboxylic Acid Decarboxylase Linked to Virulence.
Acs Catalysis, 11, 2021
7ABO
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BU of 7abo by Molmil
Structure of the N318H variant of the reversible pyrrole-2-carboxylic acid decarboxylase PA0254/HudA in complex with FMN
分子名称: FLAVIN MONONUCLEOTIDE, MANGANESE (II) ION, SODIUM ION, ...
著者Leys, D, Marshall, S.A.
登録日2020-09-08
公開日2021-04-07
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structure and Mechanism of Pseudomonas aeruginosa PA0254/HudA, a prFMN-Dependent Pyrrole-2-carboxylic Acid Decarboxylase Linked to Virulence.
Acs Catalysis, 11, 2021
3F03
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BU of 3f03 by Molmil
Crystal structure of Pentaerythritol Tetranitrate Reductase complex with 1-nitrocyclohexene
分子名称: 1-nitrocyclohexene, CHLORIDE ION, FLAVIN MONONUCLEOTIDE, ...
著者Roujeinikova, A.R, Toogood, H.S, Leys, D.
登録日2008-10-24
公開日2008-12-16
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献Structure-based insight into the asymmetric bioreduction of the C=C double bond of alpha,beta-unsaturated nitroalkenes by pentaerythritol tetranitrate reductase.
To be published
6ZXU
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BU of 6zxu by Molmil
Catabolic reductive dehalogenase NpRdhA, N-terminally tagged.
分子名称: CHLORIDE ION, COBALAMIN, IRON/SULFUR CLUSTER, ...
著者Leys, D, Halliwell, T.
登録日2020-07-30
公開日2020-09-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Catabolic Reductive Dehalogenase Substrate Complex Structures Underpin Rational Repurposing of Substrate Scope.
Microorganisms, 8, 2020
6ZXX
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BU of 6zxx by Molmil
Catabolic reductive dehalogenase NpRdhA, N-terminally tagged.
分子名称: 3 bromo 4 hydroxybenzoic acid, 3,5-bis(bromanyl)-4-oxidanyl-benzoic acid, BROMIDE ION, ...
著者Leys, D, Halliwell, T.
登録日2020-07-30
公開日2020-09-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Catabolic Reductive Dehalogenase Substrate Complex Structures Underpin Rational Repurposing of Substrate Scope.
Microorganisms, 8, 2020
6ZY1
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BU of 6zy1 by Molmil
Catabolic reductive dehalogenase NpRdhA, N-terminally tagged in complex with 3-bromo-4-hydroxybenzoic acid
分子名称: 3 bromo 4 hydroxybenzoic acid, COBALAMIN, IRON/SULFUR CLUSTER, ...
著者Leys, D, Halliwell, T.
登録日2020-07-30
公開日2020-09-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Catabolic Reductive Dehalogenase Substrate Complex Structures Underpin Rational Repurposing of Substrate Scope.
Microorganisms, 8, 2020

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