5T3N
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![BU of 5t3n by Molmil](/molmil-images/mine/5t3n) | Sp-2Cl-cAMPS bound to PKAR CBD2 | 分子名称: | (2S,4aR,6R,7R,7aS)-6-(6-amino-2-chloro-9H-purin-9-yl)-7-hydroxy-2-sulfanyltetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-2-one, IODIDE ION, cAMP-dependent protein kinase regulatory subunit | 著者 | Littler, D.R, Gilson, P. | 登録日 | 2016-08-26 | 公開日 | 2016-10-12 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Disrupting the Allosteric Interaction between the Plasmodium falciparum cAMP-dependent Kinase and Its Regulatory Subunit. J. Biol. Chem., 291, 2016
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5UER
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![BU of 5uer by Molmil](/molmil-images/mine/5uer) | BRD4_BD2_A-1359930 | 分子名称: | Bromodomain-containing protein 4, N-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide | 著者 | Park, C.H. | 登録日 | 2017-01-03 | 公開日 | 2017-06-14 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | 主引用文献 | Complex structure of BRD4_BD2_A-1359930 To Be Published
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5TWY
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7ANS
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![BU of 7ans by Molmil](/molmil-images/mine/7ans) | Structure of SARS-CoV-2 Main Protease bound to Adrafinil. | 分子名称: | 2-[(diphenylmethyl)-oxidanyl-$l^{3}-sulfanyl]-~{N}-oxidanyl-ethanamide, 3C-like proteinase, DIMETHYL SULFOXIDE | 著者 | Ewert, W, 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 | 2020-10-12 | 公開日 | 2020-12-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.7 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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7AVD
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![BU of 7avd by Molmil](/molmil-images/mine/7avd) | Structure of SARS-CoV-2 Main Protease bound to SEN1269 ligand | 分子名称: | 3-[[5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl]amino]phenol, 3C-like proteinase, CHLORIDE ION | 著者 | Koua, F, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Ewert, W, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, 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 | 2020-11-05 | 公開日 | 2020-12-02 | 最終更新日 | 2024-01-31 | 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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7AWU
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![BU of 7awu by Molmil](/molmil-images/mine/7awu) | Structure of SARS-CoV-2 Main Protease bound to LSN2463359. | 分子名称: | 3C-like proteinase, CHLORIDE ION, ~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide | 著者 | Ewert, W, 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 | 2020-11-09 | 公開日 | 2020-12-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.07 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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7AQJ
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![BU of 7aqj by Molmil](/molmil-images/mine/7aqj) | Structure of SARS-CoV-2 Main Protease bound to Triglycidyl isocyanurate. | 分子名称: | 1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione, 3C-like proteinase, Triglycidyl isocyanurate | 著者 | Ewert, W, 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 | 2020-10-22 | 公開日 | 2020-12-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.59 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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4HFP
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![BU of 4hfp by Molmil](/molmil-images/mine/4hfp) | Structure of thrombin mutant S195a bound to the active site inhibitor argatroban | 分子名称: | (2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}-L-arginyl)piperidine-2-carboxylic acid, Prothrombin, SODIUM ION | 著者 | Pozzi, N, Chen, Z, Zapata, F, Lin, W, Barranco-Medina, S, Pelc, L.A, Di Cera, E. | 登録日 | 2012-10-05 | 公開日 | 2013-03-13 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Autoactivation of thrombin precursors. J.Biol.Chem., 288, 2013
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4IMW
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![BU of 4imw by Molmil](/molmil-images/mine/4imw) | Structure of rat neuronal nitric oxide synthase in complex with 3,5-bis(2-(6-amino-4-methylpyridin-2-yl)ethyl)benzonitrile | 分子名称: | 3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2013-01-03 | 公開日 | 2013-04-24 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structure-guided design of selective inhibitors of neuronal nitric oxide synthase. J.Med.Chem., 56, 2013
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7AOL
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![BU of 7aol by Molmil](/molmil-images/mine/7aol) | Structure of SARS-CoV-2 Main Protease bound to Climbazole | 分子名称: | (1~{S})-1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one, 3C-like proteinase, DIMETHYL SULFOXIDE, ... | 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 | 2020-10-14 | 公開日 | 2020-12-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.47 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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3GWU
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![BU of 3gwu by Molmil](/molmil-images/mine/3gwu) | Leucine transporter LeuT in complex with sertraline | 分子名称: | (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine, LEUCINE, SODIUM ION, ... | 著者 | Zhou, Z, Zhen, J, Karpowich, N.K, Law, C.J, Reith, M.E.A, Wang, D.N. | 登録日 | 2009-04-01 | 公開日 | 2009-05-12 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | 主引用文献 | Antidepressant specificity of serotonin transporter suggested by three LeuT-SSRI structures. Nat.Struct.Mol.Biol., 16, 2009
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3HCC
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![BU of 3hcc by Molmil](/molmil-images/mine/3hcc) | Crystal Structure of hPNMT in Complex With anti-9-amino-5-(trifluromethyl) benzonorbornene and AdoHcy | 分子名称: | (1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine, Phenylethanolamine N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | 著者 | Drinkwater, N, Martin, J.L, Gee, C.L, Puri, M. | 登録日 | 2009-05-06 | 公開日 | 2009-08-25 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Molecular recognition of physiological substrate noradrenaline by the adrenaline-synthesizing enzyme PNMT and factors influencing its methyltransferase activity. Biochem.J., 422, 2009
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4IHL
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![BU of 4ihl by Molmil](/molmil-images/mine/4ihl) | Human 14-3-3 isoform zeta in complex with a diphoyphorylated C-RAF peptide and Cotylenin A | 分子名称: | (1R,3aS,4R,5R,6R,9aR,10E)-6-({(1S,2R,4S,5R,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,1 1-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-de cahydrodicyclopenta[a,d][8]annulene-1,5-diol, 14-3-3 protein zeta/delta, POTASSIUM ION, ... | 著者 | Molzan, M, Ottmann, C. | 登録日 | 2012-12-19 | 公開日 | 2013-09-25 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Stabilization of Physical RAF/14-3-3 Interaction by Cotylenin A as Treatment Strategy for RAS Mutant Cancers. Acs Chem.Biol., 8, 2013
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3GR2
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![BU of 3gr2 by Molmil](/molmil-images/mine/3gr2) | |
5VGI
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![BU of 5vgi by Molmil](/molmil-images/mine/5vgi) | Crystal Structure of KDM4 with the Small Molecule Inhibitor QC6352 | 分子名称: | 3-[({(1R)-6-[methyl(phenyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl}methyl)amino]pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | 著者 | Hosfield, D.J. | 登録日 | 2017-04-11 | 公開日 | 2017-09-27 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | 主引用文献 | Design of KDM4 Inhibitors with Antiproliferative Effects in Cancer Models. ACS Med Chem Lett, 8, 2017
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6GCS
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![BU of 6gcs by Molmil](/molmil-images/mine/6gcs) | |
3GYN
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![BU of 3gyn by Molmil](/molmil-images/mine/3gyn) | Crystal structure of HCV NS5B polymerase with a novel monocyclic dihydropyridinone inhibitor | 分子名称: | N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase | 著者 | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | 登録日 | 2009-04-04 | 公開日 | 2009-12-08 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | 5,5'- and 6,6'-dialkyl-5,6-dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg.Med.Chem.Lett., 19, 2009
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5VD1
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![BU of 5vd1 by Molmil](/molmil-images/mine/5vd1) | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH PHA-848125 | 分子名称: | DI(HYDROXYETHYL)ETHER, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE | 著者 | Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2017-04-01 | 公開日 | 2017-08-23 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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4JSL
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![BU of 4jsl by Molmil](/molmil-images/mine/4jsl) | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6,6'-(heptane-1,7-diyl)bis(4-methylpyridin-2-amine) | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-heptane-1,7-diylbis(4-methylpyridin-2-amine), ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2013-03-22 | 公開日 | 2013-08-07 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | 主引用文献 | In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures. Bioorg.Med.Chem., 21, 2013
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6K0V
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![BU of 6k0v by Molmil](/molmil-images/mine/6k0v) | Catalytic domain of GH87 alpha-1,3-glucanase D1069A in complex with tetrasaccharides | 分子名称: | Alpha-1,3-glucanase, CALCIUM ION, SULFATE ION, ... | 著者 | Itoh, T, Intuy, R, Suyotha, W, Hayashi, J, Yano, S, Makabe, K, Wakayama, M, Hibi, T. | 登録日 | 2019-05-07 | 公開日 | 2019-12-25 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.504 Å) | 主引用文献 | Structural insights into substrate recognition and catalysis by glycoside hydrolase family 87 alpha-1,3-glucanase from Paenibacillus glycanilyticus FH11. Febs J., 287, 2020
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4J52
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![BU of 4j52 by Molmil](/molmil-images/mine/4j52) | Crystal structure of PLK1 in complex with a pyrimidodiazepinone inhibitor | 分子名称: | 4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide, ACETATE ION, Serine/threonine-protein kinase PLK1, ... | 著者 | Hosfield, D.J, Skene, R.J. | 登録日 | 2013-02-07 | 公開日 | 2013-05-29 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery of TAK-960: An orally available small molecule inhibitor of polo-like kinase 1 (PLK1). Bioorg.Med.Chem.Lett., 23, 2013
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6JXH
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5ZTC
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![BU of 5ztc by Molmil](/molmil-images/mine/5ztc) | |
4JQ6
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![BU of 4jq6 by Molmil](/molmil-images/mine/4jq6) | Crystal structure of blue light-absorbing proteorhodopsin from Med12 at 2.3 Angstrom | 分子名称: | 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Proteorhodopsin, RETINAL | 著者 | Ozorowski, G, Luecke, H. | 登録日 | 2013-03-20 | 公開日 | 2013-05-08 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | 主引用文献 | Cross-protomer interaction with the photoactive site in oligomeric proteorhodopsin complexes. Acta Crystallogr.,Sect.D, 69, 2013
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5VDO
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![BU of 5vdo by Molmil](/molmil-images/mine/5vdo) | Human cyclic GMP-AMP synthase (cGAS) in complex with 2',2'-cGAMP | 分子名称: | 2-amino-9-[(1R,3R,6R,8R,9R,11S,14R,16R,17R,18R)-16-(6-amino-9H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxido-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1.1~6,9~]octadec-8-yl]-1,9-dihydro-6H-purin-6-one, Cyclic GMP-AMP synthase, ZINC ION | 著者 | Byrnes, L.J, Hall, J.D. | 登録日 | 2017-04-03 | 公開日 | 2017-09-27 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (3.218 Å) | 主引用文献 | The catalytic mechanism of cyclic GMP-AMP synthase (cGAS) and implications for innate immunity and inhibition. Protein Sci., 26, 2017
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