2OZA
 
 | | Structure of p38alpha complex | | 分子名称: | MAP kinase-activated protein kinase 2, Mitogen-activated protein kinase 14 | | 著者 | White, A, Pargellis, C.A, Studts, J.M, Werneburg, B.G, Farmer II, B.T. | | 登録日 | 2007-02-25 | | 公開日 | 2007-04-03 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Molecular basis of MAPK-activated protein kinase 2:p38 assembly
Proc.Natl.Acad.Sci.Usa, 104, 2007
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3HT0
 | | Crystal structure of E. coli HPPK(F123A) in complex with MgAMPCPP | | 分子名称: | CHLORIDE ION, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, HPPK, ... | | 著者 | Blaszczyk, J, Li, Y, Yan, H, Ji, X. | | 登録日 | 2009-06-11 | | 公開日 | 2010-06-23 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Pterin-binding site mutation Y53A, N55A or F123A and activity of E. coli HPPK
To be Published
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3HVC
 | | Crystal structure of human p38alpha MAP kinase | | 分子名称: | 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, Mitogen-activated protein kinase 14 | | 著者 | Perry, J.J, Tainer, J.A. | | 登録日 | 2009-06-15 | | 公開日 | 2009-06-30 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | p38alpha MAP kinase C-terminal domain binding pocket characterized by crystallographic and computational analyses.
J.Mol.Biol., 391, 2009
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5NAE
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5NB3
 | | High resolution C-phycoerythrin from marine cyanobacterium Phormidium sp. A09DM at pH 7.5 | | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, ... | | 著者 | Sonani, R.R, Roszak, A.W, Ortmann de Percin Northumberland, C, Madamwar, D, Cogdell, R.J. | | 登録日 | 2017-03-01 | | 公開日 | 2017-09-27 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | An improved crystal structure of C-phycoerythrin from the marine cyanobacterium Phormidium sp. A09DM.
Photosyn. Res., 135, 2018
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7GB8
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-14 (Mpro-x10247) | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-methylpyridin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide | | 著者 | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | 登録日 | 2023-08-11 | | 公開日 | 2023-11-08 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.957 Å) | | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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6AUT
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(3-(Dimethylamino)propyl)-5-fluorophenethyl)-4-methylpyridin-2-amine | | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-[3-(dimethylamino)propyl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine, ACETATE ION, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2017-09-01 | | 公開日 | 2018-07-11 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
J. Med. Chem., 60, 2017
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3HP2
 | | Crystal Structure of Human p38alpha complexed with a pyridinone compound | | 分子名称: | 1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1H)-one, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | | 著者 | Shieh, H.-S, Williams, J.M, Stegeman, R.A, Kurumbail, R.G. | | 登録日 | 2009-06-03 | | 公開日 | 2009-09-29 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Discovery of N-substituted pyridinones as potent and selective inhibitors of p38 kinase.
Bioorg.Med.Chem.Lett., 19, 2009
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7GBN
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-MED-2de63afb-14 (Mpro-x10387) | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(3-fluoro-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide | | 著者 | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | 登録日 | 2023-08-11 | | 公開日 | 2023-11-08 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.944 Å) | | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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6B1E
 | | The structure of DPP4 in complex with Vildagliptin | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{[(1r,3s,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]amino}-1-{(2S)-2-[(E)-iminomethyl]pyrrolidin-1-yl}ethan-1-o ne, ... | | 著者 | Scapin, G. | | 登録日 | 2017-09-18 | | 公開日 | 2017-09-27 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | A comparative study of the binding properties, dipeptidyl peptidase-4 (DPP-4) inhibitory activity and glucose-lowering efficacy of the DPP-4 inhibitors alogliptin, linagliptin, saxagliptin, sitagliptin and vildagliptin in mice.
Endocrinol Diabetes Metab, 1, 2018
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6AUX
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(2-(5-Fluoro-3'-((methylamino)methyl)-[1,1'-biphenyl]-3-yl)ethyl)-4-methylpyridin-2-amine | | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine, ACETATE ION, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2017-09-01 | | 公開日 | 2018-07-11 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
J. Med. Chem., 60, 2017
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7JM9
 | | Sheep Connexin-50 at 2.5 angstroms reoslution, Lipid Class 2 | | 分子名称: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, Gap junction alpha-8 protein | | 著者 | Flores, J.A, Haddad, B.G, Dolan, K.A, Myers, J.A, Yoshioka, C.C, Copperman, J, Zuckerman, D.M, Reichow, S.L. | | 登録日 | 2020-07-31 | | 公開日 | 2020-09-09 | | 実験手法 | ELECTRON MICROSCOPY (2.5 Å) | | 主引用文献 | Connexin-46/50 in a dynamic lipid environment resolved by CryoEM at 1.9 angstrom.
Nat Commun, 11, 2020
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7JLW
 | | Sheep Connexin-50 at 2.5 angstroms resolution, Lipid Class 1 | | 分子名称: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, Gap junction alpha-8 protein | | 著者 | Flores, J.A, Haddad, B.G, Dolan, K.A, Myers, J.B, Yoshioka, C.C, Copperman, J, Zuckerman, D.M, Reichow, S.L. | | 登録日 | 2020-07-30 | | 公開日 | 2020-09-09 | | 実験手法 | ELECTRON MICROSCOPY (2.5 Å) | | 主引用文献 | Connexin-46/50 in a dynamic lipid environment resolved by CryoEM at 1.9 angstrom.
Nat Commun, 11, 2020
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6B1O
 | | The structure of DPP4 in complex with Vildagliptin Analog | | 分子名称: | (2S)-2-amino-1-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(1r,3R,5S,7S)-3,5-dihydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Scapin, G. | | 登録日 | 2017-09-18 | | 公開日 | 2017-09-27 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | A comparative study of the binding properties, dipeptidyl peptidase-4 (DPP-4) inhibitory activity and glucose-lowering efficacy of the DPP-4 inhibitors alogliptin, linagliptin, saxagliptin, sitagliptin and vildagliptin in mice.
Endocrinol Diabetes Metab, 1, 2018
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5NB4
 | | Atomic resolution structure of C-phycoerythrin from marine cyanobacterium Phormidium sp. A09DM at pH 7.5 | | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, HYDROGENPHOSPHATE ION, ... | | 著者 | Sonani, R.R, Roszak, A.W, Ortmann de Percin Northumberland, C, Madamwar, D, Cogdell, R.J. | | 登録日 | 2017-03-01 | | 公開日 | 2017-09-27 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | | 主引用文献 | An improved crystal structure of C-phycoerythrin from the marine cyanobacterium Phormidium sp. A09DM.
Photosyn. Res., 135, 2018
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5NAG
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3FLW
 | | P38 kinase crystal structure in complex with pamapimod | | 分子名称: | 6-(2,4-difluorophenoxy)-2-{[3-hydroxy-1-(2-hydroxyethyl)propyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one, Mitogen-activated protein kinase 14 | | 著者 | Kuglstatter, A, Ghate, M. | | 登録日 | 2008-12-19 | | 公開日 | 2009-12-22 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | The Discovery of Pamapimod, R1503 and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase
To be Published
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3FMJ
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2PUU
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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 | | 分子名称: | 3-(5,6-DICHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOIC ACID, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | 著者 | Rowland, P. | | 登録日 | 2017-02-21 | | 公開日 | 2017-06-14 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | The discovery of potent and selective kynurenine 3-monooxygenase inhibitors for the treatment of acute pancreatitis.
Bioorg. Med. Chem. Lett., 27, 2017
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3FL4
 | | P38 kinase crystal structure in complex with RO5634 | | 分子名称: | 6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine, Mitogen-activated protein kinase 14 | | 著者 | Kuglstatter, A, Knapp, M. | | 登録日 | 2008-12-18 | | 公開日 | 2009-12-22 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity
To be Published
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3FML
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3FLS
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3FLZ
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5NA5
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