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 | 2024-10-16 | | 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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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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6FDK
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6FKJ
 | | Tubulin-TUB075 complex | | 分子名称: | (5~{S})-2-[(~{E})-~{N}-(2-ethoxyphenyl)-~{C}-methyl-carbonimidoyl]-3-oxidanyl-5-phenyl-cyclohex-2-en-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | 著者 | Prota, A.E, Steinmetz, M.O, Priego, E.-M. | | 登録日 | 2018-01-24 | | 公開日 | 2018-03-21 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.148 Å) | | 主引用文献 | High-affinity ligands of the colchicine domain in tubulin based on a structure-guided design.
Sci Rep, 8, 2018
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2OSX
 | | Endo-glycoceramidase II from Rhodococcus sp.: Ganglioside GM3 Complex | | 分子名称: | Endoglycoceramidase II, GLYCEROL, N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE, ... | | 著者 | Caines, M.E.C, Strynadka, N.C.J. | | 登録日 | 2007-02-06 | | 公開日 | 2007-02-27 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Structural and Mechanistic Analyses of endo-Glycoceramidase II, a Membrane-associated Family 5 Glycosidase in the Apo and GM3 Ganglioside-bound Forms.
J.Biol.Chem., 282, 2007
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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 | 2024-11-13 | | 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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2OEM
 | | Crystal structure of a rubisco-like protein from Geobacillus kaustophilus liganded with Mg2+ and 2,3-diketohexane 1-phosphate | | 分子名称: | (1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE, 2,3-diketo-5-methylthiopentyl-1-phosphate enolase, MAGNESIUM ION | | 著者 | Fedorov, A.A, Imker, H.J, Fedorov, E.V, Gerlt, J.A, Almo, S.C. | | 登録日 | 2006-12-30 | | 公開日 | 2007-03-20 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Mechanistic Diversity in the RuBisCO Superfamily: The "Enolase" in the Methionine Salvage Pathway in Geobacillus kaustophilus.
Biochemistry, 46, 2007
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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 | 2024-10-30 | | 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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7KIA
 | | Crystal structure of FGFR2 kinase domain gatekeeper mutant V564F in complex with covalent compound 19 | | 分子名称: | 1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one, CITRATE ANION, Fibroblast growth factor receptor 2, ... | | 著者 | Ke, J, Wibowo, A.S, Carter, J.J, Larsen, N.A. | | 登録日 | 2020-10-23 | | 公開日 | 2021-02-10 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | | 主引用文献 | Discovery of Aminopyrazole Derivatives as Potent Inhibitors of Wild-Type and Gatekeeper Mutant FGFR2 and 3.
Acs Med.Chem.Lett., 12, 2021
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7JX9
 | | The crystal structure of human ornithine aminotransferase with an intermediate bound during inactivation by (1S,3S)-3-amino-4-(hexafluoropropan-2-ylidenyl)-cyclopentane-1-carboxylic acid. | | 分子名称: | (1S,3S,4S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)cyclopentane-1-carboxylic acid, N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]glycine, Ornithine aminotransferase, ... | | 著者 | Butrin, A, Beaupre, B, Shen, S, Silverman, R.B, Moran, G, Liu, D. | | 登録日 | 2020-08-26 | | 公開日 | 2021-01-06 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Structural and Kinetic Analyses Reveal the Dual Inhibition Modes of Ornithine Aminotransferase by (1 S ,3 S )-3-Amino-4-(hexafluoropropan-2-ylidenyl)-cyclopentane-1-carboxylic Acid (BCF 3 ).
Acs Chem.Biol., 16, 2021
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2NXX
 | | Crystal Structure of the Ligand-Binding Domains of the T.castaneum (Coleoptera) Heterodimer EcrUSP Bound to Ponasterone A | | 分子名称: | 2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE, Ecdysone Receptor (EcR, NRH1), ... | | 著者 | Iwema, T, Billas, I, Moras, D. | | 登録日 | 2006-11-20 | | 公開日 | 2007-10-02 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Structural and functional characterization of a novel type of ligand-independent RXR-USP receptor.
Embo J., 26, 2007
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7GOF
 | | PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z137811222 | | 分子名称: | 1-{4-[(1E)-3-phenylprop-1-en-1-yl]piperazin-1-yl}ethan-1-one, Protease 3C | | 著者 | Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F. | | 登録日 | 2023-08-24 | | 公開日 | 2023-11-29 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
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6E5W
 | | Crystal structure of human cellular retinol binding protein 3 in complex with abnormal-cannabidiol (abn-CBD) | | 分子名称: | (1'R,2'R)-5'-methyl-6-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol, GLYCEROL, Retinol-binding protein 5 | | 著者 | Silvaroli, J.A, Banerjee, S, Kiser, P.D, Golczak, M. | | 登録日 | 2018-07-23 | | 公開日 | 2019-02-13 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Abnormal Cannabidiol Modulates Vitamin A Metabolism by Acting as a Competitive Inhibitor of CRBP1.
Acs Chem.Biol., 14, 2019
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2Q9F
 | | Crystal structure of human cytochrome P450 46A1 in complex with cholesterol-3-sulphate | | 分子名称: | CHOLEST-5-EN-3-YL HYDROGEN SULFATE, Cytochrome P450 46A1, GLYCEROL, ... | | 著者 | White, M.A, Mast, N.V, Johnson, E.F, Stout, C.D, Pikuleva, I.A. | | 登録日 | 2007-06-12 | | 公開日 | 2008-06-17 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Crystal structures of substrate-bound and substrate-free cytochrome P450 46A1, the principal cholesterol hydroxylase in the brain.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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6DEN
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6DER
 | | Crystal structure of Candida albicans acetohydroxyacid synthase in complex with the herbicide metosulam | | 分子名称: | (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE, 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE, Acetolactate synthase, ... | | 著者 | Garcia, M.D, Guddat, L.W. | | 登録日 | 2018-05-12 | | 公開日 | 2018-09-26 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.126 Å) | | 主引用文献 | Commercial AHAS-inhibiting herbicides are promising drug leads for the treatment of human fungal pathogenic infections.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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7FQH
 | | Crystal Structure of human Legumain in complex with (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[4-(cyclopropylmethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Legumain, ... | | 著者 | Ehler, A, Benz, J, Bartels, B, Hewings-David, S, Rudolph, M.G. | | 登録日 | 2022-10-05 | | 公開日 | 2023-10-11 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | | 主引用文献 | Crystal Structure of a human Legumain complex
To be published
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7FQK
 | | Crystal Structure of human Legumain in complex with (2S)-N-[(3S)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide | | 分子名称: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Ehler, A, Benz, J, Bartels, B, Rudolph, M.G. | | 登録日 | 2022-10-05 | | 公開日 | 2023-10-11 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Crystal Structure of a human Legumain complex
To be published
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2Q7Y
 | | Structure of the endogenous iNKT cell ligand iGb3 bound to mCD1d | | 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, Beta-2-microglobulin, ... | | 著者 | Zajonc, D.M, Wilson, I.A, Teyton, L. | | 登録日 | 2007-06-07 | | 公開日 | 2008-04-01 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Crystal Structures of Mouse CD1d-iGb3 Complex and its Cognate Valpha14 T Cell Receptor Suggest a Model for Dual Recognition of Foreign and Self Glycolipids.
J.Mol.Biol., 377, 2008
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7KCC
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AG-270 | | 分子名称: | 1,2-ETHANEDIOL, 3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one, CHLORIDE ION, ... | | 著者 | Padyana, A, Jin, L. | | 登録日 | 2020-10-05 | | 公開日 | 2021-04-21 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | | 主引用文献 | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion.
J.Med.Chem., 64, 2021
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7KP0
 | | CD1a-42:1 SM binary complex | | 分子名称: | (4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium, 1,2-ETHANEDIOL, Beta-2-microglobulin, ... | | 著者 | Wegrecki, M, Le Nours, J, Rossjohn, J. | | 登録日 | 2020-11-10 | | 公開日 | 2021-05-05 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | CD1a selectively captures endogenous cellular lipids that broadly block T cell response.
J.Exp.Med., 218, 2021
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7KSA
 | | Crystal structure of human CYP3A4 with the caged inhibitor | | 分子名称: | (tert-butyl {1-[(1-oxo-3-phenyl-1-{[3-(pyridin-3-yl-kappaN)prop-1-en-1-yl]amino}propan-2-yl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Sevrioukova, I.S. | | 登録日 | 2020-11-21 | | 公開日 | 2021-06-02 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Photosensitive Ru(II) Complexes as Inhibitors of the Major Human Drug Metabolizing Enzyme CYP3A4.
J.Am.Chem.Soc., 143, 2021
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7KPT
 | | Crystal structure of CtdE in complex with FAD and substrate 4 | | 分子名称: | (6aR,7aS,11S,13aS)-6,6,11-trimethyl-4-(3-methylbut-2-en-1-yl)-6,6a,7,8,9,10,11,14-octahydro-5H,13H-13a,7a-(epiminomethano)quinolizino[2,3-b]carbazol-16-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | 著者 | Zhao, B, Hu, L. | | 登録日 | 2020-11-12 | | 公開日 | 2021-06-16 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Structural basis of the stereoselective formation of the spirooxindole ring in the biosynthesis of citrinadins.
Nat Commun, 12, 2021
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2Q9M
 | | 4-Substituted Trinems as Broad Spectrum-Lactamase Inhibitors: Structure-based Design, Synthesis and Biological Activity | | 分子名称: | (1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID, Beta-lactamase | | 著者 | Plantan, I, Selic, L, Mesar, T, Stefanic Anderluh, P, Oblak, M, Prezelj, A, Hesse, L, Andrejasic, M, Vilar, M, Turk, D, Kocijan, A, Prevec, T, Vilfan, G, Kocjan, D, Copar, A, Urleb, U, Solmajer, T. | | 登録日 | 2007-06-13 | | 公開日 | 2007-08-21 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | 4-Substituted Trinems as Broad Spectrum beta-Lactamase Inhibitors: Structure-Based Design, Synthesis, and Biological Activity
J.Med.Chem., 50, 2007
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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 | 2024-11-06 | | 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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