6J33
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![BU of 6j33 by Molmil](/molmil-images/mine/6j33) | Crystal structure of ligand-free of PulA from Klebsiella pneumoniae | Descriptor: | ACETATE ION, CALCIUM ION, MAGNESIUM ION, ... | Authors: | Saka, N, Iwamoto, H, Takahashi, N, Mizutani, K, Mikami, B. | Deposit date: | 2019-01-09 | Release date: | 2019-09-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.297 Å) | Cite: | Relationship between the induced-fit loop and the activity of Klebsiella pneumoniae pullulanase. Acta Crystallogr D Struct Biol, 75, 2019
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6J0M
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![BU of 6j0m by Molmil](/molmil-images/mine/6j0m) | Cryo-EM Structure of an Extracellular Contractile Injection System, PVC baseplate in extended state (reconstructed with C3 symmetry) | Descriptor: | Pvc8 | Authors: | Jiang, F, Li, N, Wang, X, Cheng, J, Huang, Y, Yang, Y, Yang, J, Cai, B, Wang, Y, Jin, Q, Gao, N. | Deposit date: | 2018-12-24 | Release date: | 2019-04-10 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | Cryo-EM Structure and Assembly of an Extracellular Contractile Injection System. Cell, 177, 2019
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6F1F
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![BU of 6f1f by Molmil](/molmil-images/mine/6f1f) | The methylene thioacetal BPTI (Bovine Pancreatic Trypsin Inhibitor) mutant structure | Descriptor: | GLYCEROL, Pancreatic trypsin inhibitor, SULFATE ION | Authors: | Lansky, S, Mousa, R, Metanis, N, Shoham, G. | Deposit date: | 2017-11-21 | Release date: | 2018-07-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.716 Å) | Cite: | BPTI folding revisited: switching a disulfide into methylene thioacetal reveals a previously hidden path. Chem Sci, 9, 2018
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1I29
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![BU of 1i29 by Molmil](/molmil-images/mine/1i29) | CRYSTAL STRUCTURE OF CSDB COMPLEXED WITH L-PROPARGYLGLYCINE | Descriptor: | (2S)-2-aminobut-3-ynoic acid, CSDB, PYRIDOXAL-5'-PHOSPHATE | Authors: | Mihara, H, Fujii, T, Kurihara, T, Hata, Y, Esaki, N. | Deposit date: | 2001-02-07 | Release date: | 2003-07-01 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure of external aldimine of Escherichia coli CsdB, an IscS/NifS homolog: implications for its specificity toward
selenocysteine. J.BIOCHEM.(TOKYO), 131, 2002
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1UBU
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![BU of 1ubu by Molmil](/molmil-images/mine/1ubu) | Three-dimensional Structure of The Carbon Monoxide Complex of [NiFe]hydrogenase From Desulufovibrio vulgaris Miyazaki F | Descriptor: | (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI), FE3-S4 CLUSTER, IRON/SULFUR CLUSTER, ... | Authors: | Ogata, H, Mizoguchi, Y, Mizuno, N, Miki, K, Adachi, S, Yasuoka, N, Yagi, T, Yamauchi, O, Hirota, S, Higuchi, Y. | Deposit date: | 2003-04-04 | Release date: | 2003-04-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structural Studies of the Carbon Monoxide Complex of [NiFe]hydrogenase from Desulfovibrio vulgaris Miyazaki F: Suggestion for the Initial Activation Site for Dihydrogen J.Am.Chem.Soc., 124, 2002
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1UFN
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![BU of 1ufn by Molmil](/molmil-images/mine/1ufn) | Solution structure of the SAND domain of the putative nuclear protein homolog (5830484A20Rik) | Descriptor: | putative nuclear protein homolog 5830484A20Rik | Authors: | Tochio, N, Kobayashi, N, Koshiba, S, Kigawa, T, Inoue, M, Shirouzu, M, Terada, T, Yabuki, T, Aoki, M, Seki, E, Matsuda, T, Hirota, H, Yoshida, M, Tanaka, A, Osanai, T, Matsuo, Y, Arakawa, T, Carninci, P, Kawai, J, Hayashizaki, Y, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2003-06-02 | Release date: | 2004-06-22 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | Solution structure of the SAND domain of the putative nuclear protein homolog (5830484A20Rik) To be Published
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6JSE
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![BU of 6jse by Molmil](/molmil-images/mine/6jse) | Crystal Structure of BACE1 in complex with N-(3-((4S,5R)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ... | Authors: | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | Deposit date: | 2019-04-08 | Release date: | 2019-08-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2. J.Med.Chem., 62, 2019
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6J34
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![BU of 6j34 by Molmil](/molmil-images/mine/6j34) | Crystal Structure of maltotriose-complex of PulA from Klebsiella pneumoniae | Descriptor: | ACETATE ION, GLYCEROL, MAGNESIUM ION, ... | Authors: | Saka, N, Iwamoto, H, Takahashi, N, Mizutani, K, Mikami, B. | Deposit date: | 2019-01-09 | Release date: | 2019-09-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.498 Å) | Cite: | Relationship between the induced-fit loop and the activity of Klebsiella pneumoniae pullulanase. Acta Crystallogr D Struct Biol, 75, 2019
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7QKB
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![BU of 7qkb by Molmil](/molmil-images/mine/7qkb) | Crystal structure of human Cathepsin L in complex with covalently bound GC376 | Descriptor: | CHLORIDE ION, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | Deposit date: | 2021-12-17 | Release date: | 2022-12-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections. Commun Biol, 6, 2023
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7QKA
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![BU of 7qka by Molmil](/molmil-images/mine/7qka) | Crystal structure of SARS-CoV-2 Main Protease in complex with covalently bound GC376 | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | Deposit date: | 2021-12-17 | Release date: | 2022-12-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections. Commun Biol, 6, 2023
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1RJD
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![BU of 1rjd by Molmil](/molmil-images/mine/1rjd) | Structure of PPM1, a leucine carboxy methyltransferase involved in the regulation of protein phosphatase 2A activity | Descriptor: | BETA-MERCAPTOETHANOL, S-ADENOSYLMETHIONINE, SULFATE ION, ... | Authors: | Leulliot, N, Quevillon-Cheruel, S, Sorel, I, Li de La Sierra-Gallay, I, Collinet, B, Graille, M, Blondeau, K, Bettache, N, Poupon, A, Janin, J, van Tilbeurgh, H. | Deposit date: | 2003-11-19 | Release date: | 2003-12-02 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure of protein phosphatase methyltransferase 1 (PPM1), a leucine carboxyl methyltransferase involved in the regulation of protein phosphatase 2A activity J.Biol.Chem., 279, 2004
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1JD7
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![BU of 1jd7 by Molmil](/molmil-images/mine/1jd7) | |
1RJE
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![BU of 1rje by Molmil](/molmil-images/mine/1rje) | Structure of PPM1, a leucine carboxy methyltransferase involved in the regulation of protein phosphatase 2A activity | Descriptor: | BETA-MERCAPTOETHANOL, S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION, ... | Authors: | Leulliot, N, Quevillon-Cheruel, S, Sorel, I, de La Sierra-Gallay, I.L, Collinet, B, Graille, M, Blondeau, K, Bettache, N, Poupon, A, Janin, J, van Tilbeurgh, H. | Deposit date: | 2003-11-19 | Release date: | 2003-12-02 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of protein phosphatase methyltransferase 1 (PPM1), a leucine carboxyl methyltransferase involved in the regulation of protein phosphatase 2A activity. J.Biol.Chem., 279, 2004
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5BYS
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![BU of 5bys by Molmil](/molmil-images/mine/5bys) | Semisynthetic [FeFe]-hydrogenase CpI with sulfur-dithiolato-bridged [2Fe] cofactor | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, IRON/SULFUR CLUSTER, Iron hydrogenase 1, ... | Authors: | Esselborn, J, Muraki, N, Engelbrecht, V, Hofmann, E, Kurisu, G, Happe, T. | Deposit date: | 2015-06-10 | Release date: | 2015-11-11 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | A structural view of synthetic cofactor integration into [FeFe]-hydrogenases. Chem Sci, 7, 2016
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8ATL
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![BU of 8atl by Molmil](/molmil-images/mine/8atl) | Discovery of IRAK4 Inhibitor 23 | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-[6-methoxy-2-(2-morpholin-4-yl-2-oxidanylidene-ethyl)indazol-5-yl]-6-[(1~{R})-2,2,2-tris(fluoranyl)-1-oxidanyl-ethyl]pyridine-2-carboxamide | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | Deposit date: | 2022-08-23 | Release date: | 2023-09-06 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.464 Å) | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
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1UBO
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![BU of 1ubo by Molmil](/molmil-images/mine/1ubo) | Three-dimensional Structure of The Carbon Monoxide Complex of [NiFe]hydrogenase From Desulufovibrio vulgaris Miyazaki F | Descriptor: | (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI), CARBON MONOXIDE, FE3-S4 CLUSTER, ... | Authors: | Ogata, H, Mizoguchi, Y, Mizuno, N, Miki, K, Adachi, S, Yasuoka, N, Yagi, T, Yamauchi, O, Hirota, S, Higuchi, Y. | Deposit date: | 2003-04-04 | Release date: | 2003-04-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structural Studies of the Carbon Monoxide Complex of [NiFe]hydrogenase from Desulfovibrio vulgaris Miyazaki F: Suggestion for the Initial Activation Site for Dihydrogen J.Am.Chem.Soc., 124, 2002
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8ATN
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![BU of 8atn by Molmil](/molmil-images/mine/8atn) | Discovery of IRAK4 Inhibitor 38 | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-[3-methyl-2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | Deposit date: | 2022-08-23 | Release date: | 2023-09-06 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.171 Å) | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
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1UBT
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![BU of 1ubt by Molmil](/molmil-images/mine/1ubt) | Three-dimensional Structure of The Carbon Monoxide Complex of [NiFe]hydrogenase From Desulufovibrio vulgaris Miyazaki F | Descriptor: | (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI), FE3-S4 CLUSTER, IRON/SULFUR CLUSTER, ... | Authors: | Ogata, H, Mizoguchi, Y, Mizuno, N, Miki, K, Adachi, S, Yasuoka, N, Yagi, T, Yamauchi, O, Hirota, S, Higuchi, Y. | Deposit date: | 2003-04-04 | Release date: | 2003-04-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Structural Studies of the Carbon Monoxide Complex of [NiFe]hydrogenase from Desulfovibrio vulgaris Miyazaki F: Suggestion for the Initial Activation Site for Dihydrogen J.Am.Chem.Soc., 124, 2002
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7P1P
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![BU of 7p1p by Molmil](/molmil-images/mine/7p1p) | Crystal structure of human acetylcholinesterase in complex with (E)-3-hydroxy-6-(3-(4-(4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)butyl)-1H-1,2,3-triazol-1-yl)propyl)picolinaldehyde oxime | Descriptor: | (2R,3R,4S,5S,6R)-2-[4-[1-[3-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]propyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | Ophelie, D.S, Jose, D, Florian, N. | Deposit date: | 2021-07-02 | Release date: | 2021-12-29 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.03 Å) | Cite: | A New Class of Bi- and Trifunctional Sugar Oximes as Antidotes against Organophosphorus Poisoning. J.Med.Chem., 65, 2022
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1UBL
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![BU of 1ubl by Molmil](/molmil-images/mine/1ubl) | Three-dimensional Structure of The Carbon Monoxide Complex of [NiFe]hydrogenase From Desulufovibrio vulgaris Miyazaki F | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI), CARBON MONOXIDE, ... | Authors: | Ogata, H, Mizoguchi, Y, Mizuno, N, Miki, K, Adachi, S, Yasuoka, N, Yagi, T, Yamauchi, O, Hirota, S, Higuchi, Y. | Deposit date: | 2003-04-04 | Release date: | 2003-04-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structural Studies of the Carbon Monoxide Complex of [NiFe]hydrogenase from Desulfovibrio vulgaris Miyazaki F: Suggestion for the Initial Activation Site for Dihydrogen J.Am.Chem.Soc., 124, 2002
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1UFZ
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![BU of 1ufz by Molmil](/molmil-images/mine/1ufz) | Solution structure of HBS1-like domain in hypothetical protein BAB28515 | Descriptor: | Hypothetical protein BAB28515 | Authors: | He, F, Muto, Y, Hayami, N, Shirouzu, M, Terada, T, Kigawa, T, Inoue, M, Yabuki, T, Aoki, M, Seki, E, Matsuda, T, Hirota, H, Yoshida, M, Kobayashi, N, Tanaka, A, Osanai, T, Matsuo, Y, Hayashizaki, Y, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2003-06-11 | Release date: | 2004-08-03 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | Solution structure of HBS1-like domain in hypothetical protein BAB28515 To be Published
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8ATB
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![BU of 8atb by Molmil](/molmil-images/mine/8atb) | Discovery of IRAK4 Inhibitor 16 | Descriptor: | GLYCEROL, Interleukin-1 receptor-associated kinase 4, ~{N}-[6-ethoxy-2-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | Deposit date: | 2022-08-22 | Release date: | 2023-11-29 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
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6GXR
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![BU of 6gxr by Molmil](/molmil-images/mine/6gxr) | Crystal structure of BP39L lectin from Burkholderia pseudomallei at 1.7 A resolution | Descriptor: | BP39L lectin, SULFATE ION | Authors: | Sykorova, P, Novotna, J, Demo, G, Pompidor, G, Dubska, E, Komarek, J, Fujdiarova, E, Haronikova, L, Varrot, A, Imberty, A, Shilova, N, Bovin, N, Pokorna, M, Wimmerova, M. | Deposit date: | 2018-06-27 | Release date: | 2019-12-04 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Characterization of novel lectins from Burkholderia pseudomallei and Chromobacterium violaceum with seven-bladed beta-propeller fold. Int.J.Biol.Macromol., 152, 2020
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6JQN
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![BU of 6jqn by Molmil](/molmil-images/mine/6jqn) | Structure of PaaZ, a bifunctional enzyme in complex with NADP+ and OCoA | Descriptor: | Bifunctional protein PaaZ, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, OCTANOYL-COENZYME A | Authors: | Gakher, L, Vinothkumar, K.R, Katagihallimath, N, Sowdhamini, R, Sathyanarayanan, N, Cannone, G. | Deposit date: | 2019-03-31 | Release date: | 2019-09-11 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Molecular basis for metabolite channeling in a ring opening enzyme of the phenylacetate degradation pathway. Nat Commun, 10, 2019
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2JSW
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![BU of 2jsw by Molmil](/molmil-images/mine/2jsw) | Solution Structure of the R13 Domain of Talin | Descriptor: | Talin-1 | Authors: | Goult, B.T, Gingras, A.R, Bate, N, Critchley, D.R.C, Barsukov, I.L. | Deposit date: | 2007-07-17 | Release date: | 2008-01-29 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | The structure of the C-terminal actin-binding domain of talin. Embo J., 27, 2007
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