6YNQ
 
 | | Structure of SARS-CoV-2 Main Protease bound to 2-Methyl-1-tetralone. | | 分子名称: | (2~{S})-2-methyl-3,4-dihydro-2~{H}-naphthalen-1-one, 3C-like proteinase, CHLORIDE ION, ... | | 著者 | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-04-14 | | 公開日 | 2020-04-29 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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6YVF
 | | Structure of SARS-CoV-2 Main Protease bound to AZD6482. | | 分子名称: | 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, 3C-like proteinase, CALCIUM ION, ... | | 著者 | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-04-28 | | 公開日 | 2020-05-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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6XA9
 | | SARS CoV-2 PLpro in complex with ISG15 C-terminal domain propargylamide | | 分子名称: | GLYCEROL, ISG15 CTD-propargylamide, Non-structural protein 3, ... | | 著者 | Klemm, T, Calleja, D.J, Richardson, L.W, Lechtenberg, B.C, Komander, D. | | 登録日 | 2020-06-04 | | 公開日 | 2020-06-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Mechanism and inhibition of the papain-like protease, PLpro, of SARS-CoV-2.
Embo J., 39, 2020
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3AT1
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4U8A
 | | Crystal structure of D(CGCGAATTCGCG)2 complexed with BPH-1503 | | 分子名称: | DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION, N,N'-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]biphenyl-4,4'-dicarboxamide | | 著者 | Zhu, W, Oldfield, E. | | 登録日 | 2014-08-01 | | 公開日 | 2015-02-04 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Antibacterial drug leads: DNA and enzyme multitargeting.
J.Med.Chem., 58, 2015
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4UFI
 | | Mouse Galactocerebrosidase complexed with aza-galacto-fagomine AGF | | 分子名称: | (3R,4S,5R)-3-(hydroxymethyl)-1,2-diazinane-4,5-diol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Hill, C.H, Viuff, A.H, Spratley, S.J, Salamone, S, Christensen, S.H, Read, R.J, Moriarty, N.W, Jensen, H.H, Deane, J.E. | | 登録日 | 2015-03-17 | | 公開日 | 2015-03-25 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Azasugar Inhibitors as Pharmacological Chaperones for Krabbe Disease.
Chem.Sci., 6, 2015
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4TXE
 | | ScCTS1 in complex with compound 5 | | 分子名称: | (2S)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-(3,4-dimethylphenoxy)propan-2-ol, Endochitinase | | 著者 | Schuettelkopf, A.W, van Aalten, D.M.F. | | 登録日 | 2014-07-03 | | 公開日 | 2014-08-06 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Screening-based discovery of Aspergillus fumigatus plant-type chitinase inhibitors
FEBS Lett, 588, 2014
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4TXS
 | | An Ligand-observed Mass Spectrometry-based Approach Integrated into the Fragment Based Lead Discovery Pipeline | | 分子名称: | (4-hydroxyphenyl)acetonitrile, Polyprotein | | 著者 | Shui, W, Yang, C, Lin, J, Chen, X, Qin, S, Chen, S. | | 登録日 | 2014-07-07 | | 公開日 | 2015-05-06 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.78 Å) | | 主引用文献 | A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline
Sci Rep, 5, 2015
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4U9I
 | | High Resolution Structure Of The Ni-R State Of [Nife]Hydrogenase From Desulufovibrio Vulgaris Miyazaki F | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FE3-S4 CLUSTER, ... | | 著者 | Ogata, H, Nishikawa, K, Lubitz, W. | | 登録日 | 2014-08-06 | | 公開日 | 2015-01-21 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.06 Å) | | 主引用文献 | Hydrogens detected by subatomic resolution protein crystallography in a [NiFe] hydrogenase.
Nature, 520, 2015
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4TV1
 | | Crystal structure of hERa-LBD (Y537S) in complex with propylparaben | | 分子名称: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Estrogen receptor, ... | | 著者 | Delfosse, V, Grimaldi, M, Bourguet, W. | | 登録日 | 2014-06-25 | | 公開日 | 2015-01-28 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | A structural perspective on nuclear receptors as targets of environmental compounds.
Acta Pharmacol.Sin., 36, 2015
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4TY8
 | | An Ligand-observed Mass Spectrometry-based Approach Integrated into the Fragment Based Lead Discovery Pipeline | | 分子名称: | 6-methyl-2H-chromen-2-one, Polyprotein | | 著者 | Shui, W, Yang, C, Lin, J, Chen, X, Qin, S, Chen, S. | | 登録日 | 2014-07-08 | | 公開日 | 2015-05-06 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.78 Å) | | 主引用文献 | A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline
Sci Rep, 5, 2015
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4TUZ
 | | Crystal structure of hERa-LBD (Y537S) in complex with alpha-zearalenol | | 分子名称: | (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one, 1,2-ETHANEDIOL, Estrogen receptor, ... | | 著者 | Delfosse, V, Grimaldi, M, Bourguet, W. | | 登録日 | 2014-06-25 | | 公開日 | 2015-01-28 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | A structural perspective on nuclear receptors as targets of environmental compounds.
Acta Pharmacol. Sin., 36, 2015
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4TZ2
 | | Fragment-Based Screening of the Bromodomain of ATAD2 | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-(5-phenyl-4H-1,2,4-triazol-3-yl)aniline, ATPase family AAA domain-containing protein 2, ... | | 著者 | Harner, M.J, Chauder, B.A, Phan, J, Fesik, S.W. | | 登録日 | 2014-07-09 | | 公開日 | 2014-10-29 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Fragment-Based Screening of the Bromodomain of ATAD2.
J.Med.Chem., 57, 2014
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4TV3
 | | Isolated p110a subunit of PI3Ka provides a platform for structure-based drug design | | 分子名称: | 2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Chen, P, Deng, Y.-L, Bergqvist, S, Falk, M, Liu, W, Timofeevski, S. | | 登録日 | 2014-06-25 | | 公開日 | 2014-08-06 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Engineering of an isolated p110 alpha subunit of PI3K alpha permits crystallization and provides a platform for structure-based drug design.
Protein Sci., 23, 2014
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4U82
 | | Structure of S. aureus undecaprenyl diphosphate synthase in complex with FSPP and sulfate | | 分子名称: | Isoprenyl transferase, MAGNESIUM ION, S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL] TRIHYDROGEN THIODIPHOSPHATE, ... | | 著者 | Zhu, W, Oldfield, E. | | 登録日 | 2014-07-31 | | 公開日 | 2015-02-04 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Antibacterial drug leads: DNA and enzyme multitargeting.
J.Med.Chem., 58, 2015
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4U86
 | | Human Pin1 with cysteine sulfonic acid 113 | | 分子名称: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | 著者 | Li, W, Zhang, Y. | | 登録日 | 2014-08-01 | | 公開日 | 2015-04-08 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Pin1 cysteine-113 oxidation inhibits its catalytic activity and cellular function in Alzheimer's disease.
Neurobiol.Dis., 76, 2015
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4U8G
 | | Crystal structure of 2-keto-3-deoxy-D-gluconate dehydrogenase from Streptococcus agalactiae | | 分子名称: | Putative uncharacterized protein gbs1891 | | 著者 | Maruyama, Y, Oiki, S, Takase, R, Mikami, B, Murata, K, Hashimoto, W. | | 登録日 | 2014-08-03 | | 公開日 | 2014-12-24 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Metabolic Fate of Unsaturated Glucuronic/Iduronic Acids from Glycosaminoglycans: MOLECULAR IDENTIFICATION AND STRUCTURE DETERMINATION OF STREPTOCOCCAL ISOMERASE AND DEHYDROGENASE.
J.Biol.Chem., 290, 2015
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4TYL
 | | Fragment-Based Screening of the Bromodomain of ATAD2 | | 分子名称: | 5-amino-1,3,6-trimethyl-1,3-dihydro-2H-benzimidazol-2-one, ATPase family AAA domain-containing protein 2, CHLORIDE ION, ... | | 著者 | Harner, M.J, Chauder, B.A, Phan, J, Fesik, S.W. | | 登録日 | 2014-07-08 | | 公開日 | 2014-10-29 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Fragment-Based Screening of the Bromodomain of ATAD2.
J.Med.Chem., 57, 2014
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4U38
 | | RNA duplex containing UU mispair | | 分子名称: | RNA (5'-R(*GP*GP*UP*GP*CP*UP*A)-3'), RNA (5'-R(*UP*AP*GP*CP*UP*CP*C)-3') | | 著者 | Sheng, J, Larsen, A, Heuberger, B, Blain, J.C, Szostak, J.W. | | 登録日 | 2014-07-18 | | 公開日 | 2014-08-13 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Crystal Structure Studies of RNA Duplexes Containing s(2)U:A and s(2)U:U Base Pairs.
J.Am.Chem.Soc., 136, 2014
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4U0Q
 | | Plasmodium falciparum reticulocyte-binding protein homologue 5 (PfRH5) bound to basigin | | 分子名称: | Basigin, Reticulocyte binding protein 5 | | 著者 | Wright, K.E, Hjerrild, K.A, Bartlett, J, Douglas, A.D, Jin, J, Brown, R.E, Ashfield, R, Clemmensen, S.B, de Jongh, W.A, Draper, S.J, Higgins, M.K. | | 登録日 | 2014-07-14 | | 公開日 | 2014-08-13 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Structure of malaria invasion protein RH5 with erythrocyte basigin and blocking antibodies.
Nature, 515, 2014
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4U9D
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4UA2
 | | Crystal structure of dual function transcriptional regulator MerR from Bacillus megaterium MB1 | | 分子名称: | Regulatory protein | | 著者 | Lin, L.Y, Chang, C.C, Zou, X.W, Huang, C.C, Chan, N.L. | | 登録日 | 2014-08-07 | | 公開日 | 2015-07-22 | | 最終更新日 | 2020-01-29 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | Structural basis of the mercury(II)-mediated conformational switching of the dual-function transcriptional regulator MerR
Nucleic Acids Res., 43, 2015
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4UB3
 | | DNA polymerase beta closed product complex with a templating cytosine and 8-oxodGMP, 60 s | | 分子名称: | 5'-D(*CP*CP*GP*AP*CP*CP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3', 5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*CP*(8OG))-3', 5'-D(P*GP*TP*CP*GP*G)-3', ... | | 著者 | Freudenthal, B.D, Wilson, S.H, Beard, W.A. | | 登録日 | 2014-08-11 | | 公開日 | 2014-11-12 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | Uncovering the polymerase-induced cytotoxicity of an oxidized nucleotide.
Nature, 517, 2015
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5KRV
 | | 1-deoxy-D-xylulose 5-phosphate reductoisomerase from Vibrio vulnificus in complex Arginine | | 分子名称: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, ARGININE, ... | | 著者 | Ussin, N, Abdulsalam, R.W, Magee, P, Chruszcz, M. | | 登録日 | 2016-07-07 | | 公開日 | 2017-07-12 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structural characterization of 1-deoxy-D-xylulose 5-phosphate Reductoisomerase from Vibrio vulnificus.
Biochim Biophys Acta Proteins Proteom, 1866, 2018
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4UBB
 | | DNA polymerase beta reactant complex with a templating cytosine and incoming 8-oxodGTP, 40 s | | 分子名称: | 5'-D(*CP*CP*GP*AP*CP*CP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3', 5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*CP*(8OG))-3', 5'-D(P*GP*TP*CP*GP*G)-3', ... | | 著者 | Freudenthal, B.D, Wilson, S.H, Beard, W.A. | | 登録日 | 2014-08-12 | | 公開日 | 2014-11-12 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Uncovering the polymerase-induced cytotoxicity of an oxidized nucleotide.
Nature, 517, 2015
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