4JCH
| OSH4 bound to an electrophilic oxysterol | 分子名称: | (3beta,9beta,22R,25R)-3-hydroxyfurost-5-en-27-yl propanoate, Protein KES1 | 著者 | Koag, M.C, Kou, Y.I, Monzingo, A.F, Lee, S. | 登録日 | 2013-02-21 | 公開日 | 2014-03-26 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Structure of OSH4 bound to an electrophilic oxysterol To be Published
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4JIQ
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4KF6
| Crystal structure of human ceramide-1-phosphate transfer protein (CPTP) in complex with 8:0 Ceramide-1-Phosphate (8:0-C1P) | 分子名称: | (2S,3R,4E)-3-hydroxy-2-(octanoylamino)octadec-4-en-1-yl dihydrogen phosphate, Glycolipid transfer protein domain-containing protein 1 | 著者 | Simanshu, D.K, Brown, R.E, Patel, D.J. | 登録日 | 2013-04-26 | 公開日 | 2013-07-17 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (3.195 Å) | 主引用文献 | Non-vesicular trafficking by a ceramide-1-phosphate transfer protein regulates eicosanoids. Nature, 500, 2013
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7GFW
| 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 MAT-POS-fa06b69f-6 (Mpro-x11894) | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-{(1Z)-1-[5-(morpholin-4-yl)thiophen-2-yl]-3-oxoprop-1-en-2-yl}thiophene-2-carboxamide | 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 (1.569 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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4K85
| Crystal structure of human ceramide-1-phosphate transfer protein (CPTP) in complex with 12:0 Ceramide-1-Phosphate (12:0-C1P) | 分子名称: | (2S,3R,4E)-2-(dodecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Glycolipid transfer protein domain-containing protein 1 | 著者 | Simanshu, D.K, Brown, R.E, Patel, D.J. | 登録日 | 2013-04-17 | 公開日 | 2013-07-17 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.901 Å) | 主引用文献 | Non-vesicular trafficking by a ceramide-1-phosphate transfer protein regulates eicosanoids. Nature, 500, 2013
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4K8N
| Crystal structure of human ceramide-1-phosphate transfer protein (CPTP) in complex with 18:1 Ceramide-1-Phosphate (18:1-C1P) | 分子名称: | (2S,3R,4Z)-3-hydroxy-2-[(9E)-octadec-9-enoylamino]octadec-4-en-1-yl dihydrogen phosphate, Glycolipid transfer protein domain-containing protein 1 | 著者 | Simanshu, D.K, Brown, R.E, Patel, D.J. | 登録日 | 2013-04-18 | 公開日 | 2013-07-17 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (3.102 Å) | 主引用文献 | Non-vesicular trafficking by a ceramide-1-phosphate transfer protein regulates eicosanoids. Nature, 500, 2013
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4KRN
| Nanobody/VHH domain EgA1 | 分子名称: | Nanobody/VHH domain EgA1, SULFATE ION | 著者 | Ferguson, K.M, Schmitz, K.R. | 登録日 | 2013-05-16 | 公開日 | 2013-08-28 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.553 Å) | 主引用文献 | Structural Evaluation of EGFR Inhibition Mechanisms for Nanobodies/VHH Domains. Structure, 21, 2013
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7JXT
| Ovine COX-1 in complex with the subtype-selective derivative 2a | 分子名称: | 2-[4,5-bis(2-chlorophenyl)-1H-imidazol-2-yl]-6-(prop-2-en-1-yl)phenyl methoxyacetate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Ko, Y, Iaselli, M, Miciaccia, M, Friedrich, L, Schneider, G, Scilimati, A, Cingolani, G. | 登録日 | 2020-08-27 | 公開日 | 2021-09-01 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (3.35 Å) | 主引用文献 | Learning from Nature: From a Marine Natural Product to Synthetic Cyclooxygenase-1 Inhibitors by Automated De Novo Design. Adv Sci, 8, 2021
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7K9T
| Co-crystal structure of alpha glucosidase with compound 5 | 分子名称: | (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[(5Z)-6-{[2-nitro-4-(2H-1,2,3-triazol-2-yl)phenyl]amino}hex-5-en-1-yl]amino}cyclohexane-1,2,3,4-tetrol, 1,2-ETHANEDIOL, Alpha glucosidase 2 alpha neutral subunit, ... | 著者 | Karade, S.S, Mariuzza, R.A. | 登録日 | 2020-09-29 | 公開日 | 2021-09-29 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | N-Substituted Valiolamine Derivatives as Potent Inhibitors of Endoplasmic Reticulum alpha-Glucosidases I and II with Antiviral Activity. J.Med.Chem., 64, 2021
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4IVQ
| Crystal structure of thymidine kinase from Herpes simplex virus type 1 in complex with IN43/5 | 分子名称: | 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-4-methoxy-1,5-dimethylpyrimidin-2(1H)-one, SULFATE ION, Thymidine kinase | 著者 | Pernot, L, Novakovic, I, Westermaier, Y, Perozzo, R, Raic-Malic, S, Scapozza, L. | 登録日 | 2013-01-23 | 公開日 | 2013-02-06 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | New thymine derivatives as HSV1-TK ligand for the development of PET imaging tracer To be Published
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7KOJ
| The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder494 inhibitor | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)carbamoyl]amino}benzamide, ACETATE ION, ... | 著者 | Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2020-11-09 | 公開日 | 2020-11-18 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | 主引用文献 | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder494 to be published
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7KV8
| Chimeric flavivirus between Binjari virus and Dengue virus serotype-2 | 分子名称: | (2S,3R,4Z)-3-hydroxy-2-[(9E)-octadec-9-enoylamino]octadec-4-en-1-yl dihydrogen phosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope protein E, ... | 著者 | Hardy, J.M, Venugopal, H.V, Newton, N.D, Watterson, D, Coulibaly, F.J. | 登録日 | 2020-11-27 | 公開日 | 2020-12-23 | 最終更新日 | 2021-11-24 | 実験手法 | ELECTRON MICROSCOPY (2.5 Å) | 主引用文献 | A unified route for flavivirus structures uncovers essential pocket factors conserved across pathogenic viruses. Nat Commun, 12, 2021
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4KT8
| The complex structure of Rv3378c-Y51FY90F with substrate, TPP | 分子名称: | (2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate, Diterpene synthase, PHOSPHATE ION | 著者 | Chan, H.C, Feng, X, Ko, T.P, Huang, C.H, Hu, Y, Zheng, Y, Bogue, S, Nakano, C, Hoshino, T, Zhang, L, Lv, P, Liu, W, Crick, D.C, Liang, P.H, Wang, A.H, Oldfield, E, Guo, R.T. | 登録日 | 2013-05-20 | 公開日 | 2014-02-26 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structure and inhibition of tuberculosinol synthase and decaprenyl diphosphate synthase from Mycobacterium tuberculosis. J.Am.Chem.Soc., 136, 2014
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4KRM
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4K55
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4KIO
| Kinase domain mutant of human Itk in complex with a covalently-binding inhibitor | 分子名称: | 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]prop-2-en-1-one, 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]propan-1-one, GLYCEROL, ... | 著者 | Somers, D.O. | 登録日 | 2013-05-02 | 公開日 | 2013-08-21 | 最終更新日 | 2014-02-12 | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | 主引用文献 | Discovery of novel irreversible inhibitors of interleukin (IL)-2-inducible tyrosine kinase (Itk) by targeting cysteine 442 in the ATP pocket. J.Biol.Chem., 288, 2013
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8QEC
| S. cerevisia Niemann-Pick type C protein NCR1 in GDN at pH 5.5 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside, CHOLESTEROL HEMISUCCINATE, ... | 著者 | Frain, K.M, Dedic, E, Nel, L, Olesen, E, Stokes, D, Panyella Pedersen, B. | 登録日 | 2023-08-31 | 公開日 | 2023-10-18 | 最終更新日 | 2024-04-17 | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | 主引用文献 | Conformational changes in the Niemann-Pick type C1 protein NCR1 drive sterol translocation. Proc.Natl.Acad.Sci.USA, 121, 2024
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4EB3
| Crystal structure of IspH in complex with iso-HMBPP | 分子名称: | 3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate, 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, IRON/SULFUR CLUSTER | 著者 | Wang, W, Wang, K, Span, I, Bacher, A, Groll, M, Oldfield, E. | 登録日 | 2012-03-23 | 公開日 | 2013-02-06 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Are free radicals involved in IspH catalysis? An EPR and crystallographic investigation. J.Am.Chem.Soc., 134, 2012
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4F7C
| Crystal structure of bovine CD1d with bound C12-di-sulfatide | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-2-microglobulin, CD1D antigen, ... | 著者 | Wang, J, Zajonc, D.M. | 登録日 | 2012-05-15 | 公開日 | 2012-11-14 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.864 Å) | 主引用文献 | Crystal Structures of Bovine CD1d Reveal Altered αGalCer Presentation and a Restricted A' Pocket Unable to Bind Long-Chain Glycolipids. Plos One, 7, 2012
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4FSF
| Crystal structure of Pseudomonas aeruginosa PBP3 complexed with compound 14 | 分子名称: | (4R,5S,8Z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5-formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2,6,9-triazadodec-8-en-12-oic acid, Penicillin-binding protein 3 | 著者 | Han, S. | 登録日 | 2012-06-27 | 公開日 | 2012-10-17 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Novel monobactams utilizing a siderophore uptake mechanism for the treatment of gram-negative infections. Bioorg.Med.Chem.Lett., 22, 2012
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4GIX
| Crystal structure of human GLTP bound with 12:0 disulfatide | 分子名称: | Glycolipid transfer protein, N-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide | 著者 | Samygina, V.R, Ochoa-Lizarralde, B, Malinina, L. | 登録日 | 2012-08-09 | 公開日 | 2013-04-10 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structural insights into lipid-dependent reversible dimerization of human GLTP. Acta Crystallogr.,Sect.D, 69, 2013
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8QN5
| M. tuberculosis salicylate synthase MbtI in complex with methyl-AMT (new crystal form) | 分子名称: | 3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid, AMMONIUM ION, CITRATE ANION, ... | 著者 | Mori, M, Villa, S, Meneghetti, M, Bellinzoni, M. | 登録日 | 2023-09-25 | 公開日 | 2023-11-15 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.544 Å) | 主引用文献 | Structural Study of a New MbtI-Inhibitor Complex: Towards an Optimized Model for Structure-Based Drug Discovery. Pharmaceuticals, 16, 2023
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8QRT
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8QS0
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4G93
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