8OLU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8olu by Molmil](/molmil-images/mine/8olu) | |
6GJG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gjg by Molmil](/molmil-images/mine/6gjg) | Plasmodium falciparum dihydroorotate dehydrogenase DHODH in complex with 3,6-dimethyl-N-(4-(trifluoromethyl)phenyl)-(1,2)oxazolo(5,4-d)pyrimidin-4-amine | Descriptor: | 3,6-dimethyl-~{N}-[4-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | Authors: | Rowland, P. | Deposit date: | 2018-05-16 | Release date: | 2018-09-19 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Isoxazolopyrimidine-Based Inhibitors ofPlasmodium falciparumDihydroorotate Dehydrogenase with Antimalarial Activity. ACS Omega, 3, 2018
|
|
7Q7L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q7l by Molmil](/molmil-images/mine/7q7l) | |
7Q7K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q7k by Molmil](/molmil-images/mine/7q7k) | JAK2 in complex with 4-(2-amino-8-methoxyquinazolin-6-yl)phenol | Descriptor: | 4-(2-azanyl-8-methoxy-quinazolin-6-yl)phenol, Tyrosine-protein kinase JAK2 | Authors: | Rowland, P. | Deposit date: | 2021-11-09 | Release date: | 2022-02-02 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism. J.Med.Chem., 65, 2022
|
|
7Q7I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q7i by Molmil](/molmil-images/mine/7q7i) | |
7Q7W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q7w by Molmil](/molmil-images/mine/7q7w) | |
7AX4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ax4 by Molmil](/molmil-images/mine/7ax4) | |
7POT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pot by Molmil](/molmil-images/mine/7pot) | PI3 kinase delta in complex with N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxypyridin-3-yl]benzenesulfonamide | Descriptor: | 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 | Authors: | Rowland, P, Convery, M. | Deposit date: | 2021-09-09 | Release date: | 2021-09-29 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.391 Å) | Cite: | 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
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7por by Molmil](/molmil-images/mine/7por) | |
7POS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pos by Molmil](/molmil-images/mine/7pos) | 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 | Descriptor: | 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 | Authors: | Rowland, P, Convery, M. | Deposit date: | 2021-09-09 | Release date: | 2021-09-29 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.493 Å) | Cite: | 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
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pop by Molmil](/molmil-images/mine/7pop) | PI3 kinase delta in complex with 5-[3,6-dihydro-2H-pyran-4-yl]-2-methoxy-N-[2-methylpyridin-4-yl]pyridine-3-sulfonamide | Descriptor: | 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 | Authors: | Rowland, P, Convery, M. | Deposit date: | 2021-09-09 | Release date: | 2021-09-29 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.491 Å) | Cite: | Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode. J.Med.Chem., 64, 2021
|
|
5L72
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5l72 by Molmil](/molmil-images/mine/5l72) | |
1EP3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ep3 by Molmil](/molmil-images/mine/1ep3) | CRYSTAL STRUCTURE OF LACTOCOCCUS LACTIS DIHYDROOROTATE DEHYDROGENASE B. DATA COLLECTED UNDER CRYOGENIC CONDITIONS. | Descriptor: | DIHYDROOROTATE DEHYDROGENASE B (PYRD SUBUNIT), DIHYDROOROTATE DEHYDROGENASE B (PYRK SUBUNIT), FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Rowland, P, Norager, S, Jensen, K.F, Larsen, S. | Deposit date: | 2000-03-27 | Release date: | 2001-01-17 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of dihydroorotate dehydrogenase B: electron transfer between two flavin groups bridged by an iron-sulphur cluster. Structure Fold.Des., 8, 2000
|
|
5MZK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mzk by Molmil](/molmil-images/mine/5mzk) | 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 | Descriptor: | 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Rowland, P. | Deposit date: | 2017-01-31 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | 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
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nab by Molmil](/molmil-images/mine/5nab) | |
5NAH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nah by Molmil](/molmil-images/mine/5nah) | |
5MZC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mzc by Molmil](/molmil-images/mine/5mzc) | |
5NAE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nae by Molmil](/molmil-images/mine/5nae) | |
5NAG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nag by Molmil](/molmil-images/mine/5nag) | |
5MZI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mzi by Molmil](/molmil-images/mine/5mzi) | 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 | Descriptor: | 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Rowland, P. | Deposit date: | 2017-01-31 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | 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
|
|
5N7T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n7t by Molmil](/molmil-images/mine/5n7t) | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5,6-dichloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid | Descriptor: | 3-(5,6-DICHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOIC ACID, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Rowland, P. | Deposit date: | 2017-02-21 | Release date: | 2017-06-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | The discovery of potent and selective kynurenine 3-monooxygenase inhibitors for the treatment of acute pancreatitis. Bioorg. Med. Chem. Lett., 27, 2017
|
|
5NA5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5na5 by Molmil](/molmil-images/mine/5na5) | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) apo structure | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Rowland, P. | Deposit date: | 2017-02-27 | Release date: | 2017-06-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase. Nat Commun, 8, 2017
|
|
6T6R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t6r by Molmil](/molmil-images/mine/6t6r) | 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 | Descriptor: | (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, ... | Authors: | Rowland, P. | Deposit date: | 2019-10-18 | Release date: | 2020-03-18 | Last modified: | 2020-04-08 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | 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
|
|
4CQ9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4cq9 by Molmil](/molmil-images/mine/4cq9) | Plasmodium falciparum dihydroorotate dehydrogenase (DHODH) in complex with IDI-6253 | Descriptor: | 6-(3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine, DIHYDROOROTATE DEHYDROGENASE, FLAVIN MONONUCLEOTIDE, ... | Authors: | Rowland, P. | Deposit date: | 2014-02-12 | Release date: | 2014-04-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | In Vitro Resistance Selections for Plasmodium Falciparum Dihydroorotate Dehydrogenase Inhibitors Give Mutants with Multiple Point Mutations in the Drug-Binding Site and Altered Growth. J.Biol.Chem., 289, 2014
|
|
4CQA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4cqa by Molmil](/molmil-images/mine/4cqa) | Plasmodium falciparum dihydroorotate dehydrogenase (DHODH) in complex with IDI-6273 | Descriptor: | 2-(4-chlorobenzyl)-8-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one, DIHYDROOROTATE DEHYDROGENASE, FLAVIN MONONUCLEOTIDE, ... | Authors: | Rowland, P. | Deposit date: | 2014-02-12 | Release date: | 2014-04-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | In Vitro Resistance Selections for Plasmodium Falciparum Dihydroorotate Dehydrogenase Inhibitors Give Mutants with Multiple Point Mutations in the Drug-Binding Site and Altered Growth. J.Biol.Chem., 289, 2014
|
|