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PDB: 79 件
8OLU
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BU of 8olu by Molmil
Leishmania tarentolae proteasome 20S subunit in complex with 1-Benzyl-N-(3-(cyclopropylcarbamoyl)phenyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
分子名称: Proteasome alpha 1 subunit, putative, Proteasome alpha 5 subunit, ...
著者Rowland, P.
登録日2023-03-30
公開日2023-08-09
最終更新日2023-08-23
実験手法ELECTRON MICROSCOPY (2.59 Å)
主引用文献Structure-Guided Design and Synthesis of a Pyridazinone Series of Trypanosoma cruzi Proteasome Inhibitors.
J.Med.Chem., 66, 2023
6GJG
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BU of 6gjg by Molmil
Plasmodium falciparum dihydroorotate dehydrogenase DHODH in complex with 3,6-dimethyl-N-(4-(trifluoromethyl)phenyl)-(1,2)oxazolo(5,4-d)pyrimidin-4-amine
分子名称: 3,6-dimethyl-~{N}-[4-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ...
著者Rowland, P.
登録日2018-05-16
公開日2018-09-19
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Isoxazolopyrimidine-Based Inhibitors ofPlasmodium falciparumDihydroorotate Dehydrogenase with Antimalarial Activity.
ACS Omega, 3, 2018
7AX4
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BU of 7ax4 by Molmil
Human TYK2 pseudokinase domain (575-869) in complex with 5-(4-Fluoro-phenyl)-2-ureido-thiophene-3-carboxylic acid amide.
分子名称: 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxamide, CALCIUM ION, Non-receptor tyrosine-protein kinase TYK2
著者Rowland, P.
登録日2020-11-09
公開日2021-04-14
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Reducing False Positives through the Application of Fluorescence Lifetime Technology: A Comparative Study Using TYK2 Kinase as a Model System.
SLAS Discov, 26, 2021
5L72
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BU of 5l72 by Molmil
PI3 kinase delta in complex with N-[6-(5-methanesulfonamido-6-methoxypyridin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]-2-(morpholin-4-yl)acetamide
分子名称: N-[6-(5-methanesulfonamido-6-methoxypyridin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]-2-(morpholin-4-yl)acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Rowland, P.
登録日2016-06-01
公開日2016-07-27
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (3.06 Å)
主引用文献Evolution of a Novel, Orally Bioavailable Series of PI3K delta Inhibitors from an Inhaled Lead for the Treatment of Respiratory Disease.
J.Med.Chem., 59, 2016
7Q7K
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BU of 7q7k by Molmil
JAK2 in complex with 4-(2-amino-8-methoxyquinazolin-6-yl)phenol
分子名称: 4-(2-azanyl-8-methoxy-quinazolin-6-yl)phenol, Tyrosine-protein kinase JAK2
著者Rowland, P.
登録日2021-11-09
公開日2022-02-02
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism.
J.Med.Chem., 65, 2022
7Q7L
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BU of 7q7l by Molmil
JAK2 in complex with 4-(2-amino-8-{[(2S)-1-hydroxypropan-2-yl]amino}quinazolin-6-yl)-5-ethyl-2-fluorophenol
分子名称: 4-[2-azanyl-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol, GLYCEROL, Tyrosine-protein kinase JAK2
著者Rowland, P.
登録日2021-11-09
公開日2022-02-02
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism.
J.Med.Chem., 65, 2022
7Q7I
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BU of 7q7i by Molmil
JAK2 in complex with 4-{8-methoxy-2-[(1-methyl-1H-pyrazol-4-yl)amino]quinazolin-6-yl}phenol
分子名称: 4-[8-methoxy-2-[(1-methylpyrazol-4-yl)amino]quinazolin-6-yl]phenol, Tyrosine-protein kinase JAK2
著者Rowland, P.
登録日2021-11-09
公開日2022-02-02
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism.
J.Med.Chem., 65, 2022
7Q7W
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BU of 7q7w by Molmil
JAK2 in complex with 4-(2-{[5-(dimethylamino)pentyl]amino}-8-{[(2S)-1-hydroxypropan-2-yl]amino}quinazolin-6-yl)-5-ethyl-2-fluorophenol
分子名称: 4-[2-[5-(dimethylamino)pentylamino]-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol, Tyrosine-protein kinase JAK2
著者Rowland, P.
登録日2021-11-09
公開日2022-02-02
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism.
J.Med.Chem., 65, 2022
2F9Q
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BU of 2f9q by Molmil
Crystal Structure of Human Cytochrome P450 2D6
分子名称: Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION
著者Rowland, P.
登録日2005-12-06
公開日2005-12-20
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (3.002 Å)
主引用文献Crystal Structure of Human Cytochrome P450 2D6
J.Biol.Chem., 281, 2006
1EP3
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BU of 1ep3 by Molmil
CRYSTAL STRUCTURE OF LACTOCOCCUS LACTIS DIHYDROOROTATE DEHYDROGENASE B. DATA COLLECTED UNDER CRYOGENIC CONDITIONS.
分子名称: DIHYDROOROTATE DEHYDROGENASE B (PYRD SUBUNIT), DIHYDROOROTATE DEHYDROGENASE B (PYRK SUBUNIT), FE2/S2 (INORGANIC) CLUSTER, ...
著者Rowland, P, Norager, S, Jensen, K.F, Larsen, S.
登録日2000-03-27
公開日2001-01-17
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure of dihydroorotate dehydrogenase B: electron transfer between two flavin groups bridged by an iron-sulphur cluster.
Structure Fold.Des., 8, 2000
7POT
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BU of 7pot by Molmil
PI3 kinase delta in complex with N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxypyridin-3-yl]benzenesulfonamide
分子名称: N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-pyridin-3-yl]benzenesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Rowland, P, Convery, M.
登録日2021-09-09
公開日2021-09-29
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.391 Å)
主引用文献Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode.
J.Med.Chem., 64, 2021
7POR
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BU of 7por by Molmil
PI3 kinase delta in complex with N-[2-(2-fluoro-4-{[4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)pyridin-4-yl]-2-methoxy-5-(morpholin-4-yl)pyridine-3-sulfonamide
分子名称: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[2-[2-fluoranyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-yl]-2-methoxy-5-morpholin-4-yl-pyridine-3-sulfonamide
著者Rowland, P, Convery, M.
登録日2021-09-09
公開日2021-09-29
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode.
J.Med.Chem., 64, 2021
7POS
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BU of 7pos by Molmil
PI3 kinase delta in complex with 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-(5-{3-[4-(propan-2-yl)piperazin-1-yl]prop-1-yn-1-yl}pyridin-3-yl)pyridine-3-sulfonamide
分子名称: 5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]pyridine-3-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Rowland, P, Convery, M.
登録日2021-09-09
公開日2021-09-29
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.493 Å)
主引用文献Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode.
J.Med.Chem., 64, 2021
7POP
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BU of 7pop by Molmil
PI3 kinase delta in complex with 5-[3,6-dihydro-2H-pyran-4-yl]-2-methoxy-N-[2-methylpyridin-4-yl]pyridine-3-sulfonamide
分子名称: 5-[3,6-dihydro-2H-pyran-4-yl]-2-methoxy-N-[2-methylpyridin-4-yl]pyridine-3-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Rowland, P, Convery, M.
登録日2021-09-09
公開日2021-09-29
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.491 Å)
主引用文献Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode.
J.Med.Chem., 64, 2021
6T6R
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BU of 6t6r by Molmil
Human endoplasmic reticulum aminopeptidase 1 (ERAP1) in complex with (4aR,5S,6R,8S,8aR)-5-(2-(Furan-3-yl)ethyl)-8-hydroxy-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
分子名称: (4~{a}~{R},5~{S},6~{R},8~{S},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-8-oxidanyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid, 1,2-ETHANEDIOL, D-MALATE, ...
著者Rowland, P.
登録日2019-10-18
公開日2020-03-18
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Targeting the Regulatory Site of ER Aminopeptidase 1 Leads to the Discovery of a Natural Product Modulator of Antigen Presentation.
J.Med.Chem., 63, 2020
1EP2
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BU of 1ep2 by Molmil
CRYSTAL STRUCTURE OF LACTOCOCCUS LACTIS DIHYDROOROTATE DEHYDROGENASE B COMPLEXED WITH OROTATE
分子名称: DIHYDROOROTATE DEHYDROGENASE B (PYRD SUBUNIT), DIHYDROOROTATE DEHYDROGENASE B (PYRK SUBUNIT), FE2/S2 (INORGANIC) CLUSTER, ...
著者Rowland, P, Norager, S, Jensen, K.F, Larsen, S.
登録日2000-03-27
公開日2001-01-17
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure of dihydroorotate dehydrogenase B: electron transfer between two flavin groups bridged by an iron-sulphur cluster.
Structure Fold.Des., 8, 2000
1EP1
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BU of 1ep1 by Molmil
CRYSTAL STRUCTURE OF LACTOCOCCUS LACTIS DIHYDROOROTATE DEHYDROGENASE B
分子名称: DIHYDROOROTATE DEHYDROGENASE B (PYRD SUBUNIT), DIHYDROOROTATE DEHYDROGENASE B (PYRK SUBUNIT), FE2/S2 (INORGANIC) CLUSTER, ...
著者Rowland, P, Norager, S, Jensen, K.F, Larsen, S.
登録日2000-03-27
公開日2001-01-17
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure of dihydroorotate dehydrogenase B: electron transfer between two flavin groups bridged by an iron-sulphur cluster.
Structure Fold.Des., 8, 2000
1DOR
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BU of 1dor by Molmil
DIHYDROOROTATE DEHYDROGENASE A FROM LACTOCOCCUS LACTIS
分子名称: DIHYDROOROTATE DEHYDROGENASE A, FLAVIN MONONUCLEOTIDE
著者Rowland, P, Larsen, S.
登録日1997-01-14
公開日1997-04-21
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The crystal structure of the flavin containing enzyme dihydroorotate dehydrogenase A from Lactococcus lactis.
Structure, 5, 1997
5MZK
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BU of 5mzk by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
分子名称: 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Rowland, P.
登録日2017-01-31
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis.
J. Med. Chem., 60, 2017
5MZC
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BU of 5mzc by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5-chloro-6-ethoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
分子名称: 3-(5-chloranyl-6-ethoxy-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Rowland, P.
登録日2017-01-31
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis.
J. Med. Chem., 60, 2017
5NAB
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BU of 5nab by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5-chloro-6-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
分子名称: 3-(5-chloranyl-6-methyl-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Rowland, P.
登録日2017-02-27
公開日2017-06-21
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase.
Nat Commun, 8, 2017
5NAH
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BU of 5nah by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-{5-chloro-6-[(1R)-1-(6-methylpyridazin-3-yl)ethoxy]-1,2-benzoxazol-3-yl}propanoic acid
分子名称: 3-[5-chloranyl-6-[(1~{R})-1-(6-methylpyridazin-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid, FLAVIN-ADENINE DINUCLEOTIDE, Kynurenine 3-monooxygenase
著者Rowland, P.
登録日2017-02-27
公開日2017-06-21
最終更新日2017-07-19
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase.
Nat Commun, 8, 2017
5NAE
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BU of 5nae by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-{5-chloro-2-oxo-6-[(1R)-1-(pyridin-2-yl)ethoxy]-2,3-dihydro-1,3-benzoxazol-3-yl}propanoic acid
分子名称: 3-[5-chloranyl-2-oxidanylidene-6-[(1~{R})-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid, FLAVIN-ADENINE DINUCLEOTIDE, Kynurenine 3-monooxygenase
著者Rowland, P.
登録日2017-02-27
公開日2017-06-21
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase.
Nat Commun, 8, 2017
5MZI
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BU of 5mzi by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
分子名称: 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Rowland, P.
登録日2017-01-31
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis.
J. Med. Chem., 60, 2017
5NAG
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BU of 5nag by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-{5-chloro-6-[(1R)-1-(pyridin-2-yl)ethoxy]-1,2-benzoxazol-3-yl}propanoic acid
分子名称: 3-[5-chloranyl-6-[(1~{R})-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid, FLAVIN-ADENINE DINUCLEOTIDE, Kynurenine 3-monooxygenase
著者Rowland, P.
登録日2017-02-27
公開日2017-06-21
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase.
Nat Commun, 8, 2017

 

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