7GN5
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![BU of 7gn5 by Molmil](/molmil-images/mine/7gn5) | 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 EDJ-MED-968bafd9-1 (Mpro-P2295) | Descriptor: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | Authors: | 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. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.863 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7GIQ
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![BU of 7giq by Molmil](/molmil-images/mine/7giq) | 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 BEN-DND-c852c98b-5 (Mpro-P0124) | Descriptor: | (4R)-6-chloro-N-[6-(methanesulfonyl)isoquinolin-4-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | 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. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.916 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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5ZJY
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![BU of 5zjy by Molmil](/molmil-images/mine/5zjy) | Stapled-peptides tailored against initiation of translation | Descriptor: | 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE, Eukaryotic translation initiation factor 4E, LYS-LYS-ARG-TYR-SER-ARG-2JN-GLN-LEU-LEU-2JN-PHE | Authors: | Lama, D, Liberator, A, Frosi, Y, Nakhle, J, Tsomia, N, Bashir, T, Lane, D.P, Brown, C.J, Verma, C.S, Auvin, S, Ciesielski, B, Uhring, M. | Deposit date: | 2018-03-22 | Release date: | 2019-03-20 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Structural insights reveal a recognition feature for tailoring hydrocarbon stapled-peptides against the eukaryotic translation initiation factor 4E protein. Chem Sci, 10, 2019
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7GNN
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![BU of 7gnn by Molmil](/molmil-images/mine/7gnn) | 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 NIR-WEI-dcc3321b-3 (Mpro-P2775) | Descriptor: | (4S)-2-{2-[(1,3-benzothiazol-5-yl)amino]-2-oxoethyl}-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | Authors: | 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. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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5ZK5
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![BU of 5zk5 by Molmil](/molmil-images/mine/5zk5) | Stapled-peptides tailored against initiation of translation | Descriptor: | 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE, Eukaryotic translation initiation factor 4E, LYS-ARG-TYR-SER-ARG-GLU-GLN-LEU-LEU-MK8-PHE-GLN-ARG-MK8 | Authors: | Lama, D, Liberator, A, Frosi, Y, Nakhle, J, Tsomia, N, Bashir, T, Lane, D.P, Brown, C.J, Verma, C.S, Auvin, S, Ciesielski, F, Uhring, M. | Deposit date: | 2018-03-23 | Release date: | 2019-02-20 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural insights reveal a recognition feature for tailoring hydrocarbon stapled-peptides against the eukaryotic translation initiation factor 4E protein. Chem Sci, 10, 2019
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7GJ5
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![BU of 7gj5 by Molmil](/molmil-images/mine/7gj5) | 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 EDG-MED-5d232de5-5 (Mpro-P0171) | Descriptor: | (4R)-6-chloro-N-(isoquinolin-4-yl)-1-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | Authors: | 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. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7GID
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![BU of 7gid by Molmil](/molmil-images/mine/7gid) | 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 RAL-THA-2d450e86-1 (Mpro-P0066) | Descriptor: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | 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. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7GIS
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![BU of 7gis by Molmil](/molmil-images/mine/7gis) | 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 RAL-THA-2d450e86-30 (Mpro-P0126) | Descriptor: | 2-(5-chloropyridin-3-yl)-N-(isoquinolin-4-yl)acetamide, 3C-like proteinase, CHLORIDE ION, ... | Authors: | 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. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.838 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7GJL
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![BU of 7gjl by Molmil](/molmil-images/mine/7gjl) | 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 ALP-UNI-3735e77e-1 (Mpro-P0600) | Descriptor: | (3R)-3-(3,4-dichlorophenyl)-1-(isoquinolin-4-yl)piperidin-2-one, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | 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. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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5WTZ
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![BU of 5wtz by Molmil](/molmil-images/mine/5wtz) | Crystal structure of C. perfringens iota-like enterotoxin CPILE-a with NAD+ | Descriptor: | Binary enterotoxin of Clostridium perfringens component a, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Toniti, W, Yoshida, T, Tsurumura, T, Irikura, D, Tsuge, H. | Deposit date: | 2016-12-15 | Release date: | 2017-03-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.803 Å) | Cite: | Crystal structure and structure-based mutagenesis of actin-specific ADP-ribosylating toxin CPILE-a as novel enterotoxin PLoS ONE, 12, 2017
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6M8H
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![BU of 6m8h by Molmil](/molmil-images/mine/6m8h) | Crystal Structure of the R208Q mutant of G(i) subunit alpha-1 | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, Guanine nucleotide-binding protein G(i) subunit alpha-1, MAGNESIUM ION | Authors: | Mascarenhas, R, Goossens, J, Leverson, B, Kothawala, S, Ballicora, M, Olsen, K, de freitas, D, Liu, D. | Deposit date: | 2018-08-21 | Release date: | 2019-08-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | FUNCTIONAL CONSEQUENCES OF ONCOGENIC MUTATIONS IN THE SWITCH II REGION OF Galphai1 and Galphas PROTEINS To Be Published
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5WW8
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![BU of 5ww8 by Molmil](/molmil-images/mine/5ww8) | |
8E1E
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![BU of 8e1e by Molmil](/molmil-images/mine/8e1e) | |
4PV2
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![BU of 4pv2 by Molmil](/molmil-images/mine/4pv2) | Crystal structure of potassium-dependent plant-type L-asparaginase from Phaseolus vulgaris in complex with K+ and Na+ cations | Descriptor: | L-ASPARAGINASE ALPHA SUBUNIT, L-ASPARAGINASE BETA SUBUNIT, NITRATE ION, ... | Authors: | Bejger, M, Gilski, M, Imiolczyk, B, Clavel, D, Jaskolski, M. | Deposit date: | 2014-03-14 | Release date: | 2014-09-03 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Na+/K+ exchange switches the catalytic apparatus of potassium-dependent plant L-asparaginase Acta Crystallogr.,Sect.D, 70, 2014
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3PA9
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![BU of 3pa9 by Molmil](/molmil-images/mine/3pa9) | Mechanism of inactivation of E. coli aspartate aminotransferase by (S)-4-amino-4,5-dihydro-2-furancarboxylic acid (S-ADFA) pH 7.5 | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, 4-aminofuran-2-carboxylic acid, Aspartate aminotransferase, ... | Authors: | Liu, D, Pozharski, E, Fu, M, Silverman, R.B, Ringe, D. | Deposit date: | 2010-10-19 | Release date: | 2010-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Mechanism of inactivation of Escherichia coli aspartate aminotransferase by (S)-4-amino-4,5-dihydro-2-furancarboxylic acid . Biochemistry, 49, 2010
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5WIV
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![BU of 5wiv by Molmil](/molmil-images/mine/5wiv) | Structure of the sodium-bound human D4 Dopamine receptor in complex with Nemonapride | Descriptor: | D(4) dopamine receptor, soluble cytochrome b562 chimera, DI(HYDROXYETHYL)ETHER, ... | Authors: | Wacker, D, Wang, S, Levit, A, Che, T, Betz, R.M, McCorvy, J.D, Venkatakrishnan, A.J, Huang, X.-P, Dror, R.O, Shoichet, B.K, Roth, B.L. | Deposit date: | 2017-07-20 | Release date: | 2017-10-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.143 Å) | Cite: | D4 dopamine receptor high-resolution structures enable the discovery of selective agonists. Science, 358, 2017
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5WKB
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![BU of 5wkb by Molmil](/molmil-images/mine/5wkb) | MicroED structure of the segment, NFGEFS, from the A315E familial variant of the low complexity domain of TDP-43, residues 312-317 | Descriptor: | TAR DNA-binding protein 43 | Authors: | Guenther, E.L, Sawaya, M.R, Cascio, D, Eisenberg, D.S. | Deposit date: | 2017-07-24 | Release date: | 2018-05-23 | Last modified: | 2024-03-13 | Method: | ELECTRON CRYSTALLOGRAPHY (1 Å) | Cite: | Atomic structures of TDP-43 LCD segments and insights into reversible or pathogenic aggregation. Nat. Struct. Mol. Biol., 25, 2018
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5WU0
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![BU of 5wu0 by Molmil](/molmil-images/mine/5wu0) | Crystal structure of C. perfringens iota-like enterotoxin CPILE-a with NADH | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Binary enterotoxin of Clostridium perfringens component a | Authors: | Toniti, W, Yoshida, T, Tsurumura, T, Irikura, D, Tsuge, H. | Deposit date: | 2016-12-15 | Release date: | 2017-03-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.251 Å) | Cite: | Crystal structure and structure-based mutagenesis of actin-specific ADP-ribosylating toxin CPILE-a as novel enterotoxin PLoS ONE, 12, 2017
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8ELC
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![BU of 8elc by Molmil](/molmil-images/mine/8elc) | Human JNK2 bound to covalent inhibitor YL2056 | Descriptor: | 4-(dimethylamino)-N-{4-[(3S)-3-({4-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl}amino)pyrrolidine-1-carbonyl]phenyl}butanamide, Mitogen-activated protein kinase 9 | Authors: | Li, L, Gurbani, D, Westover, K.D. | Deposit date: | 2022-09-23 | Release date: | 2023-06-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.072 Å) | Cite: | Development of a Covalent Inhibitor of c-Jun N-Terminal Protein Kinase (JNK) 2/3 with Selectivity over JNK1. J.Med.Chem., 66, 2023
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5WW4
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![BU of 5ww4 by Molmil](/molmil-images/mine/5ww4) | |
5WVM
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![BU of 5wvm by Molmil](/molmil-images/mine/5wvm) | Crystal structure of baeS cocrystallized with 2 mM indole | Descriptor: | Maltose-binding periplasmic protein,Two-component system sensor kinase, SULFATE ION | Authors: | Wang, W, Zhang, Y, Rang, T, Xu, D. | Deposit date: | 2016-12-26 | Release date: | 2018-01-03 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structure of the sensor domain of BaeS from Serratia marcescens FS14 Proteins, 85, 2017
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5WY8
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![BU of 5wy8 by Molmil](/molmil-images/mine/5wy8) | Crystal structure of PTP delta Ig1-Ig3 in complex with IL1RAPL1 Ig1-Ig3 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Interleukin-1 receptor accessory protein-like 1, ... | Authors: | Kim, H.M, Won, S.Y, Kim, D. | Deposit date: | 2017-01-11 | Release date: | 2017-11-22 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.07 Å) | Cite: | LAR-RPTP Clustering Is Modulated by Competitive Binding between Synaptic Adhesion Partners and Heparan Sulfate Front Mol Neurosci, 10, 2017
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2CLO
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![BU of 2clo by Molmil](/molmil-images/mine/2clo) | Tryptophan Synthase (external aldimine state) in complex with (naphthalene-2'-sulfonyl)-2-amino-1-ethylphosphate (F19) | Descriptor: | 2-[(2-NAPHTHYLSULFONYL)AMINO]ETHYL DIHYDROGEN PHOSPHATE, SODIUM ION, TRYPTOPHAN SYNTHASE ALPHA CHAIN, ... | Authors: | Ngo, H, Kimmich, N, Harris, R, Niks, D, Blumenstein, L, Kulik, V, Barends, T.R, Schlichting, I, Dunn, M.F. | Deposit date: | 2006-04-28 | Release date: | 2007-06-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Allosteric Regulation of Substrate Channeling in Tryptophan Synthase: Modulation of the L-Serine Reaction in Stage I of the Beta-Reaction by Alpha-Site Ligands. Biochemistry, 46, 2007
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4BWR
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![BU of 4bwr by Molmil](/molmil-images/mine/4bwr) | Crystal structure of c5321: a protective antigen present in uropathogenic Escherichia coli strains displaying an SLR fold | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Urosev, D, Ferrer-Navarro, M, Pastorello, I, Cartocci, E, Costenaro, L, Zhulenkovs, D, Marechal, J.-D, Leonchiks, A, Reverter, D, Serino, L, Soriani, M, Daura, X. | Deposit date: | 2013-07-04 | Release date: | 2013-07-24 | Last modified: | 2013-10-23 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Crystal Structure of C5321: A Protective Antigen Present in Uropathogenic Escherichia Coli Strains Displaying an Slr Fold. Bmc Struct.Biol., 13, 2013
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2VA6
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![BU of 2va6 by Molmil](/molmil-images/mine/2va6) | X-ray crystal structure of beta secretase complexed with compound 24 | Descriptor: | (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA SECRETASE 1, IODIDE ION | Authors: | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L.L, Patel, S, Spear, N, Tian, G. | Deposit date: | 2007-08-30 | Release date: | 2007-11-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency. J.Med.Chem., 50, 2007
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