1MXU
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![BU of 1mxu by Molmil](/molmil-images/mine/1mxu) | CRYSTAL STRUCTURE OF THE GLUR2 LIGAND BINDING CORE (S1S2J) in complex with bromo-willardiine (Control for the crystal titration experiments) | 分子名称: | 2-AMINO-3-(5-BROMO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID, GLUTAMATE RECEPTOR 2, ZINC ION | 著者 | Jin, R, Gouaux, E. | 登録日 | 2002-10-03 | 公開日 | 2003-06-10 | 最終更新日 | 2017-08-23 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Probing the Function, Conformational Plasticity, and Dimer-Dimer Contacts of the GluR2 Ligand-Binding Core: Studies of 5-Substituted Willardiines and GluR2 S1S2 in the Crystal Biochemistry, 42, 2003
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5K2X
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![BU of 5k2x by Molmil](/molmil-images/mine/5k2x) | Crystal structure of M. tuberculosis UspC (tetragonal crystal form) | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, IODIDE ION, ... | 著者 | Futterer, K, Fullam, E, Besra, G.S. | 登録日 | 2016-05-19 | 公開日 | 2016-06-01 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Structural and functional analysis of the solute-binding protein UspC from Mycobacterium tuberculosis that is specific for amino sugars. Open Biology, 6, 2016
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5REE
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![BU of 5ree by Molmil](/molmil-images/mine/5ree) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2217052426 | 分子名称: | (2R,3R)-1-benzyl-2-methylpiperidin-3-ol, 3C-like proteinase, DIMETHYL SULFOXIDE | 著者 | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | 登録日 | 2020-03-15 | 公開日 | 2020-03-25 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5REU
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![BU of 5reu by Molmil](/molmil-images/mine/5reu) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102395 | 分子名称: | 2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile, 3C-like proteinase, DIMETHYL SULFOXIDE | 著者 | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | 登録日 | 2020-03-15 | 公開日 | 2020-03-25 | 最終更新日 | 2021-02-24 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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3V6G
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5RFA
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![BU of 5rfa by Molmil](/molmil-images/mine/5rfa) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2643472210 | 分子名称: | 1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | 著者 | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | 登録日 | 2020-03-15 | 公開日 | 2020-03-25 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | 主引用文献 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RFN
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![BU of 5rfn by Molmil](/molmil-images/mine/5rfn) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102868 | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-fluorophenyl)acetamide | 著者 | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | 登録日 | 2020-03-15 | 公開日 | 2020-03-25 | 最終更新日 | 2021-02-24 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RG1
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![BU of 5rg1 by Molmil](/molmil-images/mine/5rg1) | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00024905 | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide | 著者 | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | 登録日 | 2020-03-18 | 公開日 | 2020-04-15 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RGH
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![BU of 5rgh by Molmil](/molmil-images/mine/5rgh) | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1619978933 (Mpro-x0395) | 分子名称: | 3C-like proteinase, 5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine, DIMETHYL SULFOXIDE | 著者 | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | 登録日 | 2020-04-07 | 公開日 | 2020-04-15 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RGK
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![BU of 5rgk by Molmil](/molmil-images/mine/5rgk) | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1310876699 (Mpro-x0426) | 分子名称: | 2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide, 3C-like proteinase, DIMETHYL SULFOXIDE | 著者 | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | 登録日 | 2020-04-07 | 公開日 | 2020-04-15 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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2LQD
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![BU of 2lqd by Molmil](/molmil-images/mine/2lqd) | Reduced and CO-bound cytochrome P450cam (CYP101A1) | 分子名称: | CARBON MONOXIDE, Camphor 5-monooxygenase, POTASSIUM ION, ... | 著者 | Pochapsky, T.C, Pochapsky, S.S, Asciutto, E, Madura, J, Young, M.J. | 登録日 | 2012-03-02 | 公開日 | 2012-05-09 | 最終更新日 | 2024-05-01 | 実験手法 | SOLUTION NMR | 主引用文献 | Solution Structural Ensembles of Substrate-Free Cytochrome P450(cam). Biochemistry, 51, 2012
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3DES
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![BU of 3des by Molmil](/molmil-images/mine/3des) | Crystal structure of dipeptide epimerase from Thermotoga maritima complexed with L-Ala-L-Phe dipeptide | 分子名称: | ALANINE, MAGNESIUM ION, Muconate cycloisomerase, ... | 著者 | Fedorov, A.A, Fedorov, E.V, Imker, H.J, Gerlt, J.A, Almo, S.C. | 登録日 | 2008-06-10 | 公開日 | 2008-11-25 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery of a dipeptide epimerase enzymatic function guided by homology modeling and virtual screening. Structure, 16, 2008
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5JSR
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3DG6
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![BU of 3dg6 by Molmil](/molmil-images/mine/3dg6) | Crystal structure of muconate lactonizing enzyme from Mucobacterium Smegmatis complexed with muconolactone | 分子名称: | MAGNESIUM ION, Muconate cycloisomerase, [(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid | 著者 | Fedorov, A.A, Fedorov, E.V, Sakai, A, Gerlt, J.A, Almo, S.C. | 登録日 | 2008-06-12 | 公開日 | 2009-03-03 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Evolution of enzymatic activities in the enolase superfamily: stereochemically distinct mechanisms in two families of cis,cis-muconate lactonizing enzymes Biochemistry, 48, 2009
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1MWL
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1D8M
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![BU of 1d8m by Molmil](/molmil-images/mine/1d8m) | CRYSTAL STRUCTURE OF MMP3 COMPLEXED WITH A HETEROCYCLE-BASED INHIBITOR | 分子名称: | 1-BENZYL-3-(4-METHOXY-BENZENESULFONYL)-6-OXO-HEXAHYDRO-PYRIMIDINE-4-CARBOXYLIC ACID HYDROXYAMIDE, CALCIUM ION, STROMELYSIN-1 PRECURSOR, ... | 著者 | Pikul, S, Dunham, K.M, Almstead, N.G, De, B, Natchus, M.G, Taiwo, Y.O, Williams, L.E, Hynd, B.A, Hsieh, L.C, Janusz, M.J, Gu, F, Mieling, G.E. | 登録日 | 1999-10-25 | 公開日 | 2000-10-25 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.44 Å) | 主引用文献 | Heterocycle-based MMP inhibitors with P2' substituents. Bioorg.Med.Chem.Lett., 11, 2001
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3GLT
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![BU of 3glt by Molmil](/molmil-images/mine/3glt) | Crystal Structure of Human SIRT3 with ADPR bound to the AceCS2 peptide containing a thioacetyl lysine | 分子名称: | Acetyl-coenzyme A synthetase 2-like, mitochondrial, CARBONATE ION, ... | 著者 | Jin, L, Wei, W, Jiang, Y, Peng, H, Cai, J, Mao, C, Dai, H, Bemis, J.E, Jirousek, M.R, Milne, J.C, Westphal, C.H, Perni, R.B. | 登録日 | 2009-03-12 | 公開日 | 2009-06-16 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Crystal Structures of Human SIRT3 Displaying Substrate-induced Conformational Changes. J.Biol.Chem., 284, 2009
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7ZAA
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![BU of 7zaa by Molmil](/molmil-images/mine/7zaa) | BRD4 in complex with FragLite11 | 分子名称: | GLYCEROL, Isoform C of Bromodomain-containing protein 4, ~{N}-(4-bromophenyl)ethanamide | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | 登録日 | 2022-03-22 | 公開日 | 2022-11-23 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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1MXV
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3DA2
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![BU of 3da2 by Molmil](/molmil-images/mine/3da2) | X-ray structure of human carbonic anhydrase 13 in complex with inhibitor | 分子名称: | CHLORIDE ION, Carbonic anhydrase 13, N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide, ... | 著者 | Pilka, E.S, Picaud, S.S, Yue, W.W, King, O.N.F, Bray, J.E, Filippakopoulos, P, Roos, A.K, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Wikstrom, M, Edwards, A.M, Bountra, C, Oppermann, U, Structural Genomics Consortium (SGC) | 登録日 | 2008-05-28 | 公開日 | 2008-07-15 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | X-ray structure of human carbonic anhydrase 13 in complex with inhibitor. To be Published
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7ZAT
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![BU of 7zat by Molmil](/molmil-images/mine/7zat) | BRD4 in complex with FragLite20 | 分子名称: | 4-bromanyl-2-(methoxymethyl)pyridine, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | 登録日 | 2022-03-22 | 公開日 | 2022-11-23 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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1CH2
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5JXI
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![BU of 5jxi by Molmil](/molmil-images/mine/5jxi) | Structure of the unliganded form of the proprotein convertase furin in presence of EDTA. | 分子名称: | CALCIUM ION, CHLORIDE ION, Furin, ... | 著者 | Dahms, S.O, Arciniega, M, Steinmetzer, T, Huber, R, Than, M.E. | 登録日 | 2016-05-13 | 公開日 | 2016-10-05 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure of the unliganded form of the proprotein convertase furin suggests activation by a substrate-induced mechanism. Proc.Natl.Acad.Sci.USA, 113, 2016
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3DB8
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![BU of 3db8 by Molmil](/molmil-images/mine/3db8) | Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 041 | 分子名称: | 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol, Polo-like kinase 1 | 著者 | Elling, R.A, Hanan, E.J, Lew, W, Romanowski, M.J. | 登録日 | 2008-05-30 | 公開日 | 2008-10-07 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (3.15 Å) | 主引用文献 | Design and synthesis of 2-amino-isoxazolopyridines as Polo-like kinase inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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7ZAR
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![BU of 7zar by Molmil](/molmil-images/mine/7zar) | BRD4 in complex with FragLite18 | 分子名称: | (4-bromanylpyridin-2-yl)methanol, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | 登録日 | 2022-03-22 | 公開日 | 2022-11-23 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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