2V0C
| LEUCYL-TRNA SYNTHETASE FROM THERMUS THERMOPHILUS COMPLEXED WITH A SULPHAMOYL ANALOGUE OF LEUCYL-ADENYLATE In the synthetic site and an adduct of AMP with 5-Fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole (AN2690) in the editing site | Descriptor: | AMINOACYL-TRNA SYNTHETASE, LEUCINE, SULFATE ION, ... | Authors: | Rock, F, Mao, W, Yaremchuk, A, Tukalo, M, Crepin, T, Zhou, H, Zhang, Y, Hernandez, V, Akama, T, Baker, S, Plattner, J, Shapiro, L, Martinis, S.A, Benkovic, S.J, Cusack, S, Alley, M.R.K. | Deposit date: | 2007-05-14 | Release date: | 2007-07-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | An Antifungal Agent Inhibits an Aminoacyl-tRNA Synthetase by Trapping tRNA in the Editing Site. Science, 316, 2007
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2V0G
| LEUCYL-TRNA SYNTHETASE FROM THERMUS THERMOPHILUS COMPLEXED WITH A tRNA(leu) transcript with 5-FLUORO-1,3-DIHYDRO-1-HYDROXY-2,1- BENZOXABOROLE (AN2690) forming an adduct to the ribose of adenosine- 76 in the enzyme editing site. | Descriptor: | AMINOACYL-TRNA SYNTHETASE, LEUCINE, MERCURY (II) ION, ... | Authors: | Rock, F, Mao, W, Yaremchuk, A, Tukalo, M, Crepin, T, Zhou, H, Zhang, Y, Hernandez, V, Akama, T, Baker, S, Plattner, J, Shapiro, L, Martinis, S.A, Benkovic, S.J, Cusack, S, Alley, M.R.K. | Deposit date: | 2007-05-14 | Release date: | 2007-07-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | An Antifungal Agent Inhibits an Aminoacyl-tRNA Synthetase by Trapping tRNA in the Editing Site. Science, 316, 2007
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4L6Q
| ROCK2 in complex with benzoxaborole | Descriptor: | 6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1(3H)-ol, Rho-associated protein kinase 2 | Authors: | Rock, F, Jarnagin, K. | Deposit date: | 2013-06-12 | Release date: | 2013-10-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Linking phenotype to kinase: identification of a novel benzoxaborole hinge-binding motif for kinase inhibition and development of high-potency rho kinase inhibitors. J.Pharmacol.Exp.Ther., 347, 2013
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6RAV
| Complement factor B protease domain in complex with the reversible inhibitor 4-((2S,4S)-4-ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid | Descriptor: | 4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ... | Authors: | Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J. | Deposit date: | 2019-04-08 | Release date: | 2019-04-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases. Proc.Natl.Acad.Sci.USA, 116, 2019
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4WX4
| Crystal structure of adenovirus 8 protease in complex with a nitrile inhibitor | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCINE, N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide, ... | Authors: | Grosche, P, Sirockin, F, Mac Sweeney, A, Ramage, P, Erbel, P, Melkko, S, Bernardi, A, Hughes, N, Ellis, D, Combrink, K, Jarousse, N, Altmann, E. | Deposit date: | 2014-11-13 | Release date: | 2015-01-14 | Last modified: | 2015-01-28 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | Structure-based design and optimization of potent inhibitors of the adenoviral protease. Bioorg.Med.Chem.Lett., 25, 2015
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4WX6
| Crystal structure of human adenovirus 8 protease with an irreversible vinyl sulfone inhibitor | Descriptor: | N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide, PVI, Protease | Authors: | Grosche, P, Sirockin, F, Mac Sweeney, A, Ramage, P, Erbel, P, Melkko, S, Bernardi, A, Hughes, N, Ellis, D, Combrink, K, Jarousse, N, Altmann, E. | Deposit date: | 2014-11-13 | Release date: | 2015-01-14 | Last modified: | 2015-01-28 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure-based design and optimization of potent inhibitors of the adenoviral protease. Bioorg.Med.Chem.Lett., 25, 2015
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4WX7
| Crystal structure of adenovirus 8 protease with a nitrile inhibitor | Descriptor: | 3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide, PVI, Protease | Authors: | Grosche, P, Sirockin, F, Mac Sweeney, A, Ramage, P, Erbel, P, Melkko, S, Bernardi, A, Hughes, N, Ellis, D, Combrink, K, Jarousse, N, Altmann, E. | Deposit date: | 2014-11-13 | Release date: | 2015-01-14 | Last modified: | 2015-01-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-based design and optimization of potent inhibitors of the adenoviral protease. Bioorg.Med.Chem.Lett., 25, 2015
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6T8W
| Complement factor B in complex with (-)-4-(1-((5,7-Dimethyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid | Descriptor: | 5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole, Complement factor B, SULFATE ION, ... | Authors: | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Sweeney, A.M, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Wu, M.S, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, Erkenez, A.D, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | Deposit date: | 2019-10-25 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases. J.Med.Chem., 63, 2020
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6T8U
| Complement factor B in complex with 5-Bromo-3-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-7-methyl-1H-indol-4-amine | Descriptor: | 5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine, Complement factor B, SULFATE ION | Authors: | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | Deposit date: | 2019-10-25 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases. J.Med.Chem., 63, 2020
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6T8V
| Complement factor B in complex with (S)-5,7-Dimethyl-4-((2-phenylpiperidin-1-yl)methyl)-1H-indole | Descriptor: | 4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ... | Authors: | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | Deposit date: | 2019-10-25 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases. J.Med.Chem., 63, 2020
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6QSX
| Complement factor B protease domain in complex with the reversible inhibitor ((2S,4S)-1-((5,7-dimethyl-1H-indol-4-yl)methyl)-4-methoxypiperidin-2-yl)methanol. | Descriptor: | Complement factor B, SULFATE ION, ZINC ION, ... | Authors: | Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J. | Deposit date: | 2019-02-22 | Release date: | 2019-03-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases. Proc.Natl.Acad.Sci.USA, 116, 2019
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6QSW
| Complement factor B protease domain in complex with the reversible inhibitor N-(2-bromo-4-methylnaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine. | Descriptor: | Complement factor B, SULFATE ION, ~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine | Authors: | Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J. | Deposit date: | 2019-02-22 | Release date: | 2019-03-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases. Proc.Natl.Acad.Sci.USA, 116, 2019
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1DW5
| NMR STRUCTURE OF OMEGA-CONOTOXIN MVIIA: NO CONSTRAINTS ON DISULPHIDE BRIDGES | Descriptor: | OMEGA-CONOTOXIN MVIIA | Authors: | Atkinson, R.A, Kieffer, B, Dejaegere, A, Sirockin, F, Lefevre, J.-F. | Deposit date: | 2000-01-24 | Release date: | 2000-03-01 | Last modified: | 2022-02-16 | Method: | SOLUTION NMR | Cite: | Structural and dynamic characterization of omega-conotoxin MVIIA: the binding loop exhibits slow conformational exchange. Biochemistry, 39, 2000
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1DW4
| NMR STRUCTURE OF OMEGA-CONOTOXIN MVIIA: CONSTRAINTS ON DISULPHIDE BRIDGES | Descriptor: | OMEGA-CONOTOXIN MVIIA | Authors: | Atkinson, R.A, Kieffer, B, Dejaegere, A, Sirockin, F, Lefevre, J.-F. | Deposit date: | 2000-01-24 | Release date: | 2000-03-01 | Last modified: | 2022-02-16 | Method: | SOLUTION NMR | Cite: | Structural and dynamic characterization of omega-conotoxin MVIIA: the binding loop exhibits slow conformational exchange. Biochemistry, 39, 2000
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4A5S
| CRYSTAL STRUCTURE OF HUMAN DPP4 IN COMPLEX WITH A NOVAL HETEROCYCLIC DPP4 INHIBITOR | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[(3S)-3-AMINOPIPERIDIN-1-YL]-5-BENZYL-4-OXO-3-(QUINOLIN-4-YLMETHYL)-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBONITRILE, DIPEPTIDYL PEPTIDASE 4 SOLUBLE FORM, ... | Authors: | Ostermann, N, Kroemer, M, Zink, F, Gerhartz, B, Sutton, J.M, Clark, D.E, Dunsdon, S.J, Fenton, G, Fillmore, A, Harris, N.V, Higgs, C, Hurley, C.A, Krintel, S.L, MacKenzie, R.E, Duttaroy, A, Gangl, E, Maniara, W, Sedrani, R, Namoto, K, Sirockin, F, Trappe, J, Hassiepen, U, Baeschlin, D.K. | Deposit date: | 2011-10-28 | Release date: | 2012-02-08 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Novel Heterocyclic Dpp-4 Inhibitors for the Treatment of Type 2 Diabetes. Bioorg.Med.Chem.Lett., 22, 2012
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4PIS
| Crystal structure of human adenovirus 8 protease in complex with a nitrile inhibitor | Descriptor: | N~2~-[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]-N-({2-[(Z)-iminomethyl]pyrimidin-4-yl}methyl)-L-isoleucinamide, PVI, Protease | Authors: | Mac Sweeney, A, Grosche, P, Ellis, D, Combrink, K, Erbel, P, Hughes, N, Sirockin, F, Melkko, S, Bernardi, A, Ramage, P, Jarousse, N, Altmann, E. | Deposit date: | 2014-05-09 | Release date: | 2014-09-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and structure-based optimization of adenain inhibitors. Acs Med.Chem.Lett., 5, 2014
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4PID
| Crystal structure of human adenovirus 2 protease with a weak pyrimidine nitrile inhibitor | Descriptor: | ACETATE ION, N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide, Pre-protein VI, ... | Authors: | Mac Sweeney, A, Grosche, P, Ellis, D, Combrink, K, Erbel, P, Hughes, N, Sirockin, F, Melkko, S, Bernardi, A, Ramage, P, Jarousse, N, Altmann, E. | Deposit date: | 2014-05-08 | Release date: | 2014-09-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Discovery and structure-based optimization of adenain inhibitors. Acs Med.Chem.Lett., 5, 2014
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4PIQ
| Crystal structure of human adenovirus 8 protease with a nitrile inhibitor | Descriptor: | N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]glycinamide, PVI, Protease | Authors: | Mac Sweeney, A, Grosche, P, Ellis, D, Combrink, K, Erbel, P, Hughes, N, Sirockin, F, Melkko, S, Bernardi, A, Ramage, P, Jarousse, N, Altmann, E. | Deposit date: | 2014-05-09 | Release date: | 2014-09-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Discovery and structure-based optimization of adenain inhibitors. Acs Med.Chem.Lett., 5, 2014
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4PIE
| Crystal structure of human adenovirus 2 protease a substrate based nitrile inhibitor | Descriptor: | ACETATE ION, N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide, Pre-protein VI, ... | Authors: | Mac Sweeney, A, Grosche, P, Ellis, D, Combrink, C, Erbel, C, Hughes, N, Sirockin, F, Melkko, S, Bernardi, A, Ramage, P, Jarousse, N, Altmann, E. | Deposit date: | 2014-05-08 | Release date: | 2014-09-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Discovery and structure-based optimization of adenain inhibitors. Acs Med.Chem.Lett., 5, 2014
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3O0J
| PDE4B In complex with ligand an2898 | Descriptor: | 1,2-ETHANEDIOL, 4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile, MAGNESIUM ION, ... | Authors: | Alley, M.R.K, Zhou, Y. | Deposit date: | 2010-07-19 | Release date: | 2011-08-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Boron-based phosphodiesterase inhibitors show novel binding of boron to PDE4 bimetal center. Febs Lett., 586, 2012
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6IBB
| Crystal structure of the rat isoform of the succinate receptor SUCNR1 (GPR91) in complex with a nanobody | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2~{S},5~{R})-hexane-2,5-diol, CHOLESTEROL, ... | Authors: | Haffke, M, Jaakola, V.-P. | Deposit date: | 2018-11-29 | Release date: | 2019-08-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Structural basis of species-selective antagonist binding to the succinate receptor. Nature, 574, 2019
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6FFS
| Structure-based design and synthesis of macrocyclic human rhinovirus 3C protease inhibitors | Descriptor: | 3C Protease, SULFATE ION, ~{N}-[(2~{S},5~{S},14~{S})-2-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-9-methyl-3,8,15-tris(oxidanylidene)-1,4,9-triazacyclopentadec-14-yl]-5-methyl-1,2-oxazole-3-carboxamide | Authors: | Wiesmann, C, Farady, C. | Deposit date: | 2018-01-09 | Release date: | 2018-02-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Structure-based design and synthesis of macrocyclic human rhinovirus 3C protease inhibitors. Bioorg. Med. Chem. Lett., 28, 2018
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6YEY
| Xenorhabdus nematophila XptA1 in complex with porcine mucosa heparin | Descriptor: | A component of insecticidal toxin complex (Tc) | Authors: | Roderer, D, Broecker, F, Sitsel, O, Kaplonek, P, Leidreiter, F, Seeberger, P.H, Raunser, S. | Deposit date: | 2020-03-25 | Release date: | 2020-07-08 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Glycan-dependent cell adhesion mechanism of Tc toxins. Nat Commun, 11, 2020
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6YEW
| Morganella morganii TcdA4 in complex with porcine mucosa heparin | Descriptor: | Insecticidal toxin protein | Authors: | Roderer, D, Broecker, F, Sitsel, O, Kaplonek, P, Leidreiter, F, Seeberger, P.H, Raunser, S. | Deposit date: | 2020-03-25 | Release date: | 2020-07-08 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Glycan-dependent cell adhesion mechanism of Tc toxins. Nat Commun, 11, 2020
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4N8D
| DPP4 complexed with syn-7aa | Descriptor: | 1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ... | Authors: | Ostermann, N, Zink, F, Kroemer, M. | Deposit date: | 2013-10-17 | Release date: | 2014-02-12 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery of C-(1-aryl-cyclohexyl)-methylamines as selective, orally available inhibitors of dipeptidyl peptidase IV. Bioorg.Med.Chem.Lett., 24, 2014
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