2E3I
 
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2CZU
 | | lipocalin-type prostaglandin D synthase | | 分子名称: | Prostaglandin-H2 D-isomerase | | 著者 | Kumasaka, T, Irikura, D, Ago, H, Aritake, K, Yamamoto, M, Inoue, T, Miyano, M, Urade, Y, Hayaishi, O, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | 登録日 | 2005-07-17 | | 公開日 | 2006-10-03 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural basis of the catalytic mechanism operating in open-closed conformers of lipocalin type prostaglandin D synthase.
J.Biol.Chem., 284, 2009
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2CZT
 | | lipocalin-type prostaglandin D synthase | | 分子名称: | Prostaglandin-H2 D-isomerase | | 著者 | Kumasaka, T, Irikura, D, Ago, H, Aritake, K, Yamamoto, M, Inoue, T, Miyano, M, Urade, Y, Hayaishi, O, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | 登録日 | 2005-07-17 | | 公開日 | 2006-10-03 | | 最終更新日 | 2021-11-10 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural basis of the catalytic mechanism operating in open-closed conformers of lipocalin type prostaglandin D synthase.
J.Biol.Chem., 284, 2009
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6ANL
 | | Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-b]pyridazine-based p38 MAP Kinase Inhibitors | | 分子名称: | Mitogen-activated protein kinase 14, TAK-715 | | 著者 | Snell, G.P, Okada, K, Bragstad, K, Sang, B.-C. | | 登録日 | 2017-08-14 | | 公開日 | 2018-01-17 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure-based design, synthesis, and biological evaluation of imidazo[1,2-b]pyridazine-based p38 MAP kinase inhibitors.
Bioorg. Med. Chem., 26, 2018
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3VM4
 | | Cytochrome P450SP alpha (CYP152B1) in complex with (R)-ibuprophen | | 分子名称: | (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid, (4R)-2-METHYLPENTANE-2,4-DIOL, Fatty acid alpha-hydroxylase, ... | | 著者 | Fujishiro, T, Shoji, O, Nagano, S, Sugimoto, H, Shiro, Y, Watanabe, Y. | | 登録日 | 2011-12-08 | | 公開日 | 2012-05-09 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Chiral-substrate-assisted stereoselective epoxidation catalyzed by H2O2-dependent cytochrome P450SP alpha
Chem Asian J, 7, 2012
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3F7Z
 | | X-ray Co-Crystal Structure of Glycogen Synthase Kinase 3beta in Complex with an Inhibitor | | 分子名称: | 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole, Glycogen synthase kinase-3 beta | | 著者 | Mol, C.D, Dougan, D.R. | | 登録日 | 2008-11-10 | | 公開日 | 2009-03-10 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Design, synthesis and structure-activity relationships of 1,3,4-oxadiazole derivatives as novel inhibitors of glycogen synthase kinase-3beta.
Bioorg.Med.Chem., 17, 2009
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3F88
 | | glycogen synthase Kinase 3beta inhibitor complex | | 分子名称: | 3-methylbenzonitrile, 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione, Glycogen synthase kinase-3 beta | | 著者 | Mol, C.D, Dougan, D.R. | | 登録日 | 2008-11-11 | | 公開日 | 2009-03-10 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Design, synthesis and structure-activity relationships of 1,3,4-oxadiazole derivatives as novel inhibitors of glycogen synthase kinase-3beta.
Bioorg.Med.Chem., 17, 2009
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2EB7
 | | Crystal structure of the hypothetical regulator from Sulfolobus tokodaii 7 | | 分子名称: | 146aa long hypothetical transcriptional regulator | | 著者 | Kumarevel, T.S, Nishio, M, Shinkai, A, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | 登録日 | 2007-02-07 | | 公開日 | 2007-11-06 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Crystal structure of the MarR family regulatory protein, ST1710, from Sulfolobus tokodaii strain 7
J.Struct.Biol., 161, 2008
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5WZQ
 | | Alpha-N-acetylgalactosaminidase NagBb from Bifidobacterium bifidum - quadruple mutant | | 分子名称: | Alpha-N-acetylgalactosaminidase, GLYCEROL, ZINC ION | | 著者 | Sato, M, Arakawa, T, Ashida, H, Fushinobu, S. | | 登録日 | 2017-01-18 | | 公開日 | 2017-06-07 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | The first crystal structure of a family 129 glycoside hydrolase from a probiotic bacterium reveals critical residues and metal cofactors
J. Biol. Chem., 292, 2017
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5WZR
 | | Alpha-N-acetylgalactosaminidase NagBb from Bifidobacterium bifidum - Gal-NHAc-DNJ complex | | 分子名称: | Alpha-N-acetylgalactosaminidase, CALCIUM ION, N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide, ... | | 著者 | Sato, M, Arakawa, T, Ashida, H, Fushinobu, S. | | 登録日 | 2017-01-18 | | 公開日 | 2017-06-07 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.79 Å) | | 主引用文献 | The first crystal structure of a family 129 glycoside hydrolase from a probiotic bacterium reveals critical residues and metal cofactors
J. Biol. Chem., 292, 2017
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1DLF
 | | HIGH RESOLUTION CRYSTAL STRUCTURE OF THE FV FRAGMENT FROM AN ANTI-DANSYL SWITCH VARIANT ANTIBODY IGG2A(S) CRYSTALLIZED AT PH 5.25 | | 分子名称: | ANTI-DANSYL IMMUNOGLOBULIN IGG2A(S), SULFATE ION | | 著者 | Nakasako, M, Takahashi, H, Shimada, I, Arata, Y. | | 登録日 | 1998-07-14 | | 公開日 | 1999-07-26 | | 最終更新日 | 2023-08-09 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | The pH-dependent structural variation of complementarity-determining region H3 in the crystal structures of the Fv fragment from an anti-dansyl monoclonal antibody.
J.Mol.Biol., 291, 1999
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7M2N
 | | Crystal structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15 | | 分子名称: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 5-[(5'-{1-(4-carboxy-1,3-thiazol-2-yl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-3-yl}-2'-fluoro[1,1'-biphenyl]-4-yl)oxy]-1H-1,2,3-triazole-4-carboxylic acid, ... | | 著者 | Gumpena, R, Ding, J, Powell, D.A, Lowther, W.T. | | 登録日 | 2021-03-17 | | 公開日 | 2021-07-14 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Dual Glycolate Oxidase/Lactate Dehydrogenase A Inhibitors for Primary Hyperoxaluria
ACS Medicinal Chemistry Letters, 12, 2021
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7M2O
 | | Crystal structure of Human Glycolate Oxidase with Inhibitor Compound 15 | | 分子名称: | 1,2-ETHANEDIOL, 5-[(5'-{1-(4-carboxy-1,3-thiazol-2-yl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-3-yl}-2'-fluoro[1,1'-biphenyl]-4-yl)oxy]-1H-1,2,3-triazole-4-carboxylic acid, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Gumpena, R, Ding, J, Powell, D.A, Lowther, W.T. | | 登録日 | 2021-03-17 | | 公開日 | 2021-07-14 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Dual Glycolate Oxidase/Lactate Dehydrogenase A Inhibitors for Primary Hyperoxaluria
ACS Medicinal Chemistry Letters, 12, 2021
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5N04
 | | X-ray crystal structure of an LPMO | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Auxiliary activity 9, CHLORIDE ION, ... | | 著者 | Frandsen, K.E.H, Poulsen, J.-C.N, Lo Leggio, L. | | 登録日 | 2017-02-02 | | 公開日 | 2017-03-29 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Unliganded and substrate bound structures of the cellooligosaccharide active lytic polysaccharide monooxygenase LsAA9A at low pH.
Carbohydr. Res., 448, 2017
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5N05
 | | X-ray crystal structure of an LPMO | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Auxiliary activity 9, CHLORIDE ION, ... | | 著者 | Frandsen, K.E.H, Poulsen, J.-C.N, Lo Leggio, L. | | 登録日 | 2017-02-02 | | 公開日 | 2017-03-29 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Unliganded and substrate bound structures of the cellooligosaccharide active lytic polysaccharide monooxygenase LsAA9A at low pH.
Carbohydr. Res., 448, 2017
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4G34
 | | Crystal Structure of GSK6924 Bound to PERK (R587-R1092, delete A660-T867) at 2.70 A Resolution | | 分子名称: | 1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]-2-phenylethanone, Eukaryotic translation initiation factor 2-alpha kinase 3 | | 著者 | Gampe, R.T, Axten, J.M. | | 登録日 | 2012-07-13 | | 公開日 | 2012-08-08 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Discovery of 7-Methyl-5-(1-{[3-(trifluoromethyl)phenyl]acetyl}-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (GSK2606414), a Potent and Selective First-in-Class Inhibitor of Protein Kinase R (PKR)-like Endoplasmic Reticulum Kinase (PERK).
J.Med.Chem., 55, 2012
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4G31
 | | Crystal Structure of GSK6414 Bound to PERK (R587-R1092, delete A660-T867) at 2.28 A Resolution | | 分子名称: | 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone, Eukaryotic translation initiation factor 2-alpha kinase 3, GLYCEROL | | 著者 | Gampe, R.T, Axten, J.M. | | 登録日 | 2012-07-13 | | 公開日 | 2012-08-08 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | | 主引用文献 | Discovery of 7-Methyl-5-(1-{[3-(trifluoromethyl)phenyl]acetyl}-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (GSK2606414), a Potent and Selective First-in-Class Inhibitor of Protein Kinase R (PKR)-like Endoplasmic Reticulum Kinase (PERK).
J.Med.Chem., 55, 2012
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5VP1
 | | Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders | | 分子名称: | MAGNESIUM ION, N-{(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl}-6-methyl-5-(3-methyl-1H-1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide, ZINC ION, ... | | 著者 | Hoffman, I.D. | | 登録日 | 2017-05-03 | | 公開日 | 2017-12-27 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Discovery of a Novel Series of Pyrazolo[1,5-a]pyrimidine-Based Phosphodiesterase 2A Inhibitors Structurally Different from N-((1S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), for the Treatment of Cognitive Disorders.
Chem. Pharm. Bull., 65, 2017
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5OCG
 | | Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method. | | 分子名称: | DI(HYDROXYETHYL)ETHER, GLYCEROL, GTPase KRas, ... | | 著者 | Cruz-Migoni, A, Ehebauer, M.T, Phillips, S.E.V, Quevedo, C.E, Rabbitts, T.H. | | 登録日 | 2017-06-30 | | 公開日 | 2018-08-22 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Nat Commun, 9, 2018
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5WZP
 | | Alpha-N-acetylgalactosaminidase NagBb from Bifidobacterium bifidum - ligand free | | 分子名称: | Alpha-N-acetylgalactosaminidase, CALCIUM ION, ZINC ION | | 著者 | Sato, M, Arakawa, T, Ashida, H, Fushinobu, S. | | 登録日 | 2017-01-18 | | 公開日 | 2017-06-07 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | | 主引用文献 | The first crystal structure of a family 129 glycoside hydrolase from a probiotic bacterium reveals critical residues and metal cofactors
J. Biol. Chem., 292, 2017
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5T4S
 | | Novel Approach of Fragment-Based Lead Discovery applied to Renin Inhibitors | | 分子名称: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine, ... | | 著者 | Snell, G.P, Behnke, C.A, Okada, K, Oki, H, Sang, B.C, Lane, W. | | 登録日 | 2016-08-30 | | 公開日 | 2016-10-26 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | | 主引用文献 | Novel approach of fragment-based lead discovery applied to renin inhibitors.
Bioorg.Med.Chem., 24, 2016
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5OCO
 | | Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method. | | 分子名称: | CITRIC ACID, DI(HYDROXYETHYL)ETHER, GTPase KRas, ... | | 著者 | Cruz-Migoni, A, Ehebauer, M.T, Phillips, S.E.V, Quevedo, C.E, Rabbitts, T.H. | | 登録日 | 2017-07-03 | | 公開日 | 2018-08-22 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Nat Commun, 9, 2018
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5VP0
 | | Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders | | 分子名称: | MAGNESIUM ION, N-{(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide, ZINC ION, ... | | 著者 | Hoffman, I.D. | | 登録日 | 2017-05-03 | | 公開日 | 2017-08-23 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery of Clinical Candidate N-((1S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915): A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders.
J. Med. Chem., 60, 2017
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5WZN
 | | Alpha-N-acetylgalactosaminidase NagBb from Bifidobacterium bifidum - GalNAc complex | | 分子名称: | 2-acetamido-2-deoxy-alpha-D-galactopyranose, Alpha-N-acetylgalactosaminidase, CALCIUM ION, ... | | 著者 | Sato, M, Arakawa, T, Ashida, H, Fushinobu, S. | | 登録日 | 2017-01-18 | | 公開日 | 2017-06-07 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | The first crystal structure of a family 129 glycoside hydrolase from a probiotic bacterium reveals critical residues and metal cofactors
J. Biol. Chem., 292, 2017
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5ZQQ
 | | Tankyrase-2 in complex with compound 52 | | 分子名称: | 1-methyl-1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)spiro[indole-3,4'-piperidin]-2(1H)-one, GLYCEROL, PHOSPHATE ION, ... | | 著者 | Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | | 登録日 | 2018-04-19 | | 公開日 | 2019-04-03 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | | 主引用文献 | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
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