3JX6
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![BU of 3jx6 by Molmil](/molmil-images/mine/3jx6) | Structure of neuronal nitric oxide synthase D597N/M336V/Y706A mutant heme domain complexed with N1-[(3' R,4' R)-4'-((6"-amino-4"-methylpyridin-2"-yl)methyl)pyrrolidin-3'-yl]-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-{(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine, ... | 著者 | Delker, S.L, Li, H, Poulos, T.L. | 登録日 | 2009-09-18 | 公開日 | 2010-05-05 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model. J.Am.Chem.Soc., 132, 2010
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3JX0
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![BU of 3jx0 by Molmil](/molmil-images/mine/3jx0) | Structure of rat neuronal nitric oxide synthase D597N mutant heme domain in complex with N1-{(3'S,4'S)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, GLYCEROL, ... | 著者 | Delker, S.L, Li, H, Poulos, T.L. | 登録日 | 2009-09-18 | 公開日 | 2010-05-05 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model. J.Am.Chem.Soc., 132, 2010
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3N2R
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![BU of 3n2r by Molmil](/molmil-images/mine/3n2r) | Structure of neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R/3S,4S)-4-(3-Phenoxyphenoxy)pyrrolidin-3-yl)methyl)pyridin-2-amine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2010-05-18 | 公開日 | 2010-08-18 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structure-based design, synthesis, and biological evaluation of lipophilic-tailed monocationic inhibitors of neuronal nitric oxide synthase. Bioorg.Med.Chem., 18, 2010
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4EKZ
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![BU of 4ekz by Molmil](/molmil-images/mine/4ekz) | Crystal structure of reduced hPDI (abb'xa') | 分子名称: | Protein disulfide-isomerase | 著者 | Wang, C, Li, W, Ren, J, Ke, H, Gong, W, Feng, W, Wang, C.-C. | 登録日 | 2012-04-10 | 公開日 | 2013-04-10 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | 主引用文献 | Structural insights into the redox-regulated dynamic conformations of human protein disulfide isomerase Antioxid Redox Signal, 19, 2013
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4EL1
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![BU of 4el1 by Molmil](/molmil-images/mine/4el1) | Crystal structure of oxidized hPDI (abb'xa') | 分子名称: | Protein disulfide-isomerase | 著者 | Wang, C, Li, W, Ren, J, Ke, H, Gong, W, Feng, W, Wang, C.-C. | 登録日 | 2012-04-10 | 公開日 | 2013-04-10 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.883 Å) | 主引用文献 | Structural insights into the redox-regulated dynamic conformations of human protein disulfide isomerase Antioxid Redox Signal, 19, 2013
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6AOB
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![BU of 6aob by Molmil](/molmil-images/mine/6aob) | |
6AO9
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![BU of 6ao9 by Molmil](/molmil-images/mine/6ao9) | |
4Q78
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![BU of 4q78 by Molmil](/molmil-images/mine/4q78) | Structure-assisted design of carborane-based inhibitors of carbonic anhydrase | 分子名称: | 1-(sulfamoylamino)methyl-1,2-dicarba-closo-dodecaborane, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | 著者 | Mader, P, Brynda, J, Rezacova, P. | 登録日 | 2014-04-24 | 公開日 | 2015-03-18 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1 Å) | 主引用文献 | Carborane-based carbonic anhydrase inhibitors: insight into CAII/CAIX specificity from a high-resolution crystal structure, modeling, and quantum chemical calculations. Biomed Res Int, 2014, 2014
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6AOA
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5OGR
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![BU of 5ogr by Molmil](/molmil-images/mine/5ogr) | Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR286 inhibitor | 分子名称: | 3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE, ACETATE ION, Cathepsin B-like peptidase (C01 family) | 著者 | Jilkova, A, Rezacova, P, Brynda, J, Mares, M. | 登録日 | 2017-07-13 | 公開日 | 2018-11-21 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Druggable Hot Spots in the Schistosomiasis Cathepsin B1 Target Identified by Functional and Binding Mode Analysis of Potent Vinyl Sulfone Inhibitors. Acs Infect Dis., 2020
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5OGQ
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![BU of 5ogq by Molmil](/molmil-images/mine/5ogq) | Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR391 inhibitor | 分子名称: | ACETATE ION, Cathepsin B-like peptidase (C01 family), ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate | 著者 | Jilkova, A, Rezacova, P, Brynda, J, Mares, M. | 登録日 | 2017-07-13 | 公開日 | 2018-11-21 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | 主引用文献 | Druggable Hot Spots in the Schistosomiasis Cathepsin B1 Target Identified by Functional and Binding Mode Analysis of Potent Vinyl Sulfone Inhibitors. Acs Infect Dis., 2020
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5LMK
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![BU of 5lmk by Molmil](/molmil-images/mine/5lmk) | Structure of phopsho-CDK2-cyclin A in complex with an ATP-competitive inhibitor | 分子名称: | 4-[4-[3-bromanyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide, Cyclin-A2, Cyclin-dependent kinase 2, ... | 著者 | Echalier, A. | 登録日 | 2016-08-01 | 公開日 | 2017-01-25 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines. Eur J Med Chem, 126, 2016
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6DHK
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![BU of 6dhk by Molmil](/molmil-images/mine/6dhk) | Bovine glutamate dehydrogenase complexed with ADP | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, Glutamate dehydrogenase 1, mitochondrial | 著者 | Smith, T.J. | 登録日 | 2018-05-20 | 公開日 | 2018-07-25 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | Structural studies on ADP activation of mammalian glutamate dehydrogenase and the evolution of regulation. Biochemistry, 42, 2003
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6O9M
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![BU of 6o9m by Molmil](/molmil-images/mine/6o9m) | Structure of the human apo TFIIH | 分子名称: | CDK-activating kinase assembly factor MAT1, General transcription factor IIH subunit 1, General transcription factor IIH subunit 2, ... | 著者 | Yan, C.L, Dodd, T, He, Y, Tainer, J.A, Tsutakawa, S.E, Ivanov, I. | 登録日 | 2019-03-14 | 公開日 | 2019-05-29 | 最終更新日 | 2024-03-13 | 実験手法 | ELECTRON MICROSCOPY (4.4 Å) | 主引用文献 | Transcription preinitiation complex structure and dynamics provide insight into genetic diseases. Nat.Struct.Mol.Biol., 26, 2019
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6O9L
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![BU of 6o9l by Molmil](/molmil-images/mine/6o9l) | Human holo-PIC in the closed state | 分子名称: | CDK-activating kinase assembly factor MAT1, Cyclin-H, Cyclin-dependent kinase 7, ... | 著者 | Yan, C.L, Dodd, T, He, Y, Tainer, J.A, Tsutakawa, S.E, Ivanov, I. | 登録日 | 2019-03-14 | 公開日 | 2019-05-29 | 最終更新日 | 2024-03-13 | 実験手法 | ELECTRON MICROSCOPY (7.2 Å) | 主引用文献 | Transcription preinitiation complex structure and dynamics provide insight into genetic diseases. Nat.Struct.Mol.Biol., 26, 2019
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4Y9L
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![BU of 4y9l by Molmil](/molmil-images/mine/4y9l) | Crystal Structure of Caenorhabditis elegans ACDH-11 | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, Protein ACDH-11, isoform b | 著者 | Li, Z.J, Zhai, Y.J, Zhang, K, Sun, F. | 登録日 | 2015-02-17 | 公開日 | 2015-06-03 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | 主引用文献 | Acyl-CoA Dehydrogenase Drives Heat Adaptation by Sequestering Fatty Acids Cell, 161, 2015
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4Y9J
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3NLW
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![BU of 3nlw by Molmil](/molmil-images/mine/3nlw) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-(2-(2,2-Difluoro-2-(piperidin-2-yl)ethylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-({(3S,4S)-4-[2-({2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}amino)ethoxy]pyrrolidin-3-yl}methyl)-4-methylpyridin-2-amine, ACETATE ION, ... | 著者 | Li, H, Delker, S.L, Poulos, T.L. | 登録日 | 2010-06-21 | 公開日 | 2011-01-19 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase. J.Am.Chem.Soc., 132, 2010
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3NNZ
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![BU of 3nnz by Molmil](/molmil-images/mine/3nnz) | Structure of rat neuronal nitric oxide synthase heme domain complexed with 6-(((3S,4S)-4-(2-(3-Fluorophenethylamino)ethoxy)pyrrolidin-3-yl)methyl)pyridin-2-amine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2010-06-24 | 公開日 | 2010-10-06 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | Peripheral but crucial: a hydrophobic pocket (Tyr(706), Leu(337), and Met(336)) for potent and selective inhibition of neuronal nitric oxide synthase. Bioorg.Med.Chem.Lett., 20, 2010
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4JSJ
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![BU of 4jsj by Molmil](/molmil-images/mine/4jsj) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((5-(((3-fluorophenethyl)amino)methyl)pyridin-3-yl)oxy)methyl)-4-methylpyridin-2-amine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2013-03-22 | 公開日 | 2013-08-07 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures. Bioorg.Med.Chem., 21, 2013
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4JSI
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![BU of 4jsi by Molmil](/molmil-images/mine/4jsi) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-((3-(((3-fluorophenethyl)amino)methyl)phenoxy)methyl)-4-methylpyridin-2-amine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenoxy]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2013-03-22 | 公開日 | 2013-08-07 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | 主引用文献 | In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures. Bioorg.Med.Chem., 21, 2013
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4JSF
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![BU of 4jsf by Molmil](/molmil-images/mine/4jsf) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6,6'-(heptane-1,7-diyl)bis(4-methylpyridin-2-amine) | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-heptane-1,7-diylbis(4-methylpyridin-2-amine), ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2013-03-22 | 公開日 | 2013-08-07 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures. Bioorg.Med.Chem., 21, 2013
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4JSE
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![BU of 4jse by Molmil](/molmil-images/mine/4jse) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6,6'-(pentane-1,5-diyl)bis(4-methylpyridin-2-amine) | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-pentane-1,5-diylbis(4-methylpyridin-2-amine), ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2013-03-22 | 公開日 | 2013-08-07 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures. Bioorg.Med.Chem., 21, 2013
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4JSK
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![BU of 4jsk by Molmil](/molmil-images/mine/4jsk) | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6,6'-(pentane-1,5-diyl)bis(4-methylpyridin-2-amine) | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-pentane-1,5-diylbis(4-methylpyridin-2-amine), ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2013-03-22 | 公開日 | 2013-08-07 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | 主引用文献 | In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures. Bioorg.Med.Chem., 21, 2013
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3NNY
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![BU of 3nny by Molmil](/molmil-images/mine/3nny) | Structure of rat neuronal nitric oxide synthase heme domain complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)ethoxy)pyrrolidin-3-yl)methyl)pyridin-2-amine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2010-06-24 | 公開日 | 2010-10-06 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Peripheral but crucial: a hydrophobic pocket (Tyr(706), Leu(337), and Met(336)) for potent and selective inhibition of neuronal nitric oxide synthase. Bioorg.Med.Chem.Lett., 20, 2010
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