2OP3
| The structure of cathepsin S with a novel 2-arylphenoxyacetaldehyde inhibitor derived by the Substrate Activity Screening (SAS) method | 分子名称: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, 2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL, Cathepsin S, ... | 著者 | Spraggon, G, Inagaki, H, Tsuruoka, H, Hornsby, M, Lesley, S.A, Ellman, J.A. | 登録日 | 2007-01-26 | 公開日 | 2007-05-22 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Characterization and optimization of selective, nonpeptidic inhibitors of cathepsin S with an unprecedented binding mode. J.Med.Chem., 50, 2007
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5M7L
| Blastochloris viridis photosynthetic reaction center synchrotron structure | 分子名称: | (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE, 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL A, ... | 著者 | Sharma, A.S, Johansson, L, Dunevall, E, Wahlgren, W.Y, Neutze, R, Katona, G. | 登録日 | 2016-10-28 | 公開日 | 2017-02-08 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (3.6 Å) | 主引用文献 | Asymmetry in serial femtosecond crystallography data. Acta Crystallogr A Found Adv, 73, 2017
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2P3B
| Crystal Structure of the subtype B wild type HIV protease complexed with TL-3 inhibitor | 分子名称: | benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate, protease | 著者 | Sanches, M, Krauchenco, S, Martins, N.H, Gustchina, A, Wlodawer, A, Polikarpov, I. | 登録日 | 2007-03-08 | 公開日 | 2007-04-24 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structural Characterization of B and non-B Subtypes of HIV-Protease: Insights into the Natural Susceptibility to Drug Resistance Development. J.Mol.Biol., 369, 2007
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2P3C
| Crystal Structure of the subtype F wild type HIV protease complexed with TL-3 inhibitor | 分子名称: | ACETIC ACID, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate, protease | 著者 | Sanches, M, Krauchenco, S, Martins, N.H, Gustchina, A, Wlodawer, A, Polikarpov, I. | 登録日 | 2007-03-08 | 公開日 | 2007-04-24 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structural Characterization of B and non-B Subtypes of HIV-Protease: Insights into the Natural Susceptibility to Drug Resistance Development. J.Mol.Biol., 369, 2007
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5M7J
| Blastochloris viridis photosynthetic reaction center structure using best crystal approach | 分子名称: | (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE, 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL A, ... | 著者 | Sharma, A.S, Johansson, L, Dunevall, E, Wahlgren, W.Y, Neutze, R, Katona, G. | 登録日 | 2016-10-28 | 公開日 | 2017-02-08 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | Asymmetry in serial femtosecond crystallography data. Acta Crystallogr A Found Adv, 73, 2017
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5M7K
| Blastochloris viridis photosynthetic reaction center - RC_vir_xfel | 分子名称: | (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE, 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL A, ... | 著者 | Sharma, A.S, Johansson, L, Dunevall, E, Wahlgren, W.Y, Neutze, R, Katona, G. | 登録日 | 2016-10-28 | 公開日 | 2017-02-08 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | Asymmetry in serial femtosecond crystallography data. Acta Crystallogr A Found Adv, 73, 2017
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6AE9
| X-ray structure of the photosystem II phosphatase PBCP | 分子名称: | (20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAHENICOSANE-1,20-DIOL, MAGNESIUM ION, MANGANESE (II) ION, ... | 著者 | Liu, X.Y, Chai, J.C, Ou, X.M, Liu, Z.F. | 登録日 | 2018-08-03 | 公開日 | 2019-01-02 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | 主引用文献 | Structural Insights into Substrate Selectivity, Catalytic Mechanism, and Redox Regulation of Rice Photosystem II Core Phosphatase. Mol Plant, 12, 2019
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6AIP
| Cab2 mutant-H337A complex with phosphopantothenoylcystine | 分子名称: | (5R,12R,17R)-17-amino-12-carboxy-1,1,5-trihydroxy-4,4-dimethyl-6,10-dioxo-2-oxa-14,15-dithia-7,11-diaza-1-phosphaoctadecan-18-oic acid 1-oxide (non-preferred name), Phosphopantothenate--cysteine ligase CAB2 | 著者 | Zheng, P, Zhu, Z. | 登録日 | 2018-08-24 | 公開日 | 2019-03-20 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Crystallographic Analysis of the Catalytic Mechanism of Phosphopantothenoylcysteine Synthetase from Saccharomyces cerevisiae. J. Mol. Biol., 431, 2019
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7JVG
| Cellular retinol-binding protein 2 (CRBP2) in complex with 1-arachidonoylglycerol | 分子名称: | (2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, Retinol-binding protein 2 | 著者 | Silvaroli, J.A, Golczak, M. | 登録日 | 2020-08-21 | 公開日 | 2021-03-10 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Molecular basis for the interaction of cellular retinol binding protein 2 (CRBP2) with nonretinoid ligands. J.Lipid Res., 62, 2021
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7JVY
| Cellular retinol-binding protein 2 (CRBP2) in complex with 2-arachidonylglyceryl ether | 分子名称: | 2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-yl]oxy}propane-1,3-diol, Retinol-binding protein 2 | 著者 | Silvaroli, J.A, Banarjee, S, Golczak, M. | 登録日 | 2020-08-24 | 公開日 | 2021-03-10 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Molecular basis for the interaction of cellular retinol binding protein 2 (CRBP2) with nonretinoid ligands. J.Lipid Res., 62, 2021
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7JZ5
| Cellular retinol-binding protein 2 (CRBP2) in complex with 1-arachodonoyl-1-thio-glycerol | 分子名称: | Retinol-binding protein 2, S-[(2R)-2,3-dihydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate | 著者 | Silvaroli, J.A, Banarjee, S, Golczak, M. | 登録日 | 2020-09-01 | 公開日 | 2021-03-10 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.567 Å) | 主引用文献 | Molecular basis for the interaction of cellular retinol binding protein 2 (CRBP2) with nonretinoid ligands. J.Lipid Res., 62, 2021
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6BA4
| Crystal structure of MYST acetyltransferase domain in complex with Acetyl-CoA cofactor | 分子名称: | ACETYL COENZYME *A, Histone acetyltransferase KAT8, S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate, ... | 著者 | Hermans, S.J, Chung, M.C, Peat, T.S, Baell, J.B, Thomas, T, Parker, M.W. | 登録日 | 2017-10-12 | 公開日 | 2018-08-01 | 最終更新日 | 2020-01-08 | 実験手法 | X-RAY DIFFRACTION (1.949 Å) | 主引用文献 | Inhibitors of histone acetyltransferases KAT6A/B induce senescence and arrest tumour growth. Nature, 560, 2018
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2PH8
| Crystal Structure of Human Beta Secretase Complexed with inhibitor | 分子名称: | Beta-secretase 1, N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE, SULFATE ION | 著者 | Munshi, S. | 登録日 | 2007-04-10 | 公開日 | 2008-04-22 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Strategies toward improving the brain penetration of macrocyclic tertiary carbinamine BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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5NI2
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8TQA
| Crystal structure of Fab.28.14.8 in complex with MHC-I (H2-Db) | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-2-microglobulin, ... | 著者 | Jiang, J, Boyd, L.F, Natarajan, K, Margulies, D.H. | 登録日 | 2023-08-06 | 公開日 | 2024-03-20 | 最終更新日 | 2024-04-10 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Experimental Structures of Antibody/MHC-I Complexes Reveal Details of Epitopes Overlooked by Computational Prediction. J Immunol., 212, 2024
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5NI4
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6BT6
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5NR8
| Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 7a | 分子名称: | 1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-methyl-piperidin-4-amine, Chitotriosidase-1, GLYCEROL | 著者 | Podjarny, A, Fadel, F, Golebiowski, A. | 登録日 | 2017-04-22 | 公開日 | 2018-02-21 | 最終更新日 | 2019-10-16 | 実験手法 | X-RAY DIFFRACTION (1.349 Å) | 主引用文献 | Targeting Acidic Mammalian chitinase Is Effective in Animal Model of Asthma. J. Med. Chem., 61, 2018
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6C2O
| Crystal structure of HCV NS3/4A protease variant Y56H in complex with danoprevir | 分子名称: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate, GLYCEROL, NS3 protease, ... | 著者 | Matthew, A.N, Schiffer, C.A. | 登録日 | 2018-01-08 | 公開日 | 2019-01-16 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.179 Å) | 主引用文献 | Clinical signature variant of HCV NS3/4A protease uses a novel mechanism to confer resistance To be Published
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7K2Y
| Crystal structure of CTX-M-14 E166A/K234R Beta-lactamase in complex with hydrolyzed ampicillin | 分子名称: | (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Beta-lactamase | 著者 | Lu, S, Palzkill, T, Sankaran, B, Hu, L, Soeung, V, Prasad, B.V.V. | 登録日 | 2020-09-09 | 公開日 | 2020-11-04 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | A drug-resistant beta-lactamase variant changes the conformation of its active-site proton shuttle to alter substrate specificity and inhibitor potency. J.Biol.Chem., 295, 2020
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7K2W
| Crystal structure of CTX-M-14 E166A/K234R Beta-lactamase in complex with hydrolyzed cefotaxime | 分子名称: | Beta-lactamase, CEFOTAXIME, C3' cleaved, ... | 著者 | Lu, S, Palzkill, T, Sankaran, B, Hu, L, Soeung, V, Prasad, B.V.V. | 登録日 | 2020-09-09 | 公開日 | 2020-11-04 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | A drug-resistant beta-lactamase variant changes the conformation of its active-site proton shuttle to alter substrate specificity and inhibitor potency. J.Biol.Chem., 295, 2020
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6BTH
| Crystal structure of human cellular retinol binding protein 2 (CRBP2) in complex with 2-arachidonoylglycerol (2-AG) | 分子名称: | 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, DI(HYDROXYETHYL)ETHER, Retinol-binding protein 2 | 著者 | Silvaroli, J.A, Blaner, W.S, Lodowski, D.T, Golczak, M. | 登録日 | 2017-12-06 | 公開日 | 2018-12-12 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Retinol-binding protein 2 (RBP2) binds monoacylglycerols and modulates gut endocrine signaling and body weight. Sci Adv, 6, 2020
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7L12
| CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 14 | 分子名称: | (5S)-5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(3H,5H)-dione, 3C-like proteinase | 著者 | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2020-12-14 | 公開日 | 2021-03-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations. Acs Cent.Sci., 7, 2021
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5NRF
| Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 7i | 分子名称: | 1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chlorophenyl)ethyl]-~{N}-(phenylmethyl)piperidin-4-amine, Chitotriosidase-1, GLYCEROL | 著者 | Mazur, M, Olczak, J, Olejniczak, S, Koralewski, R, Czestkowski, W, Jedrzejczak, A, Golab, J, Dzwonek, K, Dymek, B, Sklepkiewicz, P, Zagozdzon, A, Noonan, T, Mahboubi, K, Conway, B, Sheeler, R, Beckett, P, Hungerford, W.M, Podjarny, A, Mitschler, A, Cousido-Siah, A, Fadel, F, Golebiowski, A. | 登録日 | 2017-04-22 | 公開日 | 2018-03-28 | 実験手法 | X-RAY DIFFRACTION (1.447 Å) | 主引用文献 | Targeting Acidic Mammalian chitinase Is Effective in Animal Model of Asthma. J. Med. Chem., 61, 2018
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6BTI
| Crystal structure of human cellular retinol binding protein 2 (CRBP2) in complex with N-arachidonoylethanolamine (AEA) | 分子名称: | (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide, DI(HYDROXYETHYL)ETHER, Retinol-binding protein 2 | 著者 | Silvaroli, J.A, Blaner, W.S, Lodowski, D.T, Golczak, M. | 登録日 | 2017-12-06 | 公開日 | 2018-12-12 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Retinol-binding protein 2 (RBP2) binds monoacylglycerols and modulates gut endocrine signaling and body weight. Sci Adv, 6, 2020
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