8AQB
| Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2257 | Descriptor: | (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside, ACETATE ION, Serine protease NS3, ... | Authors: | Huber, S, Steinmetzer, T. | Deposit date: | 2022-08-11 | Release date: | 2022-12-21 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease. Arch Pharm, 2024
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8AQA
| Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2260 | Descriptor: | (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside, Serine protease NS3, Serine protease subunit NS2B | Authors: | Huber, S, Steinmetzer, T. | Deposit date: | 2022-08-11 | Release date: | 2022-12-21 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease. Arch Pharm, 2024
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1ETR
| REFINED 2.3 ANGSTROMS X-RAY CRYSTAL STRUCTURE OF BOVINE THROMBIN COMPLEXES FORMED WITH THE BENZAMIDINE AND ARGININE-BASED THROMBIN INHIBITORS NAPAP, 4-TAPAP AND MQPA: A STARTING POINT FOR IMPROVING ANTITHROMBOTICS | Descriptor: | EPSILON-THROMBIN, amino{[(4S)-5-[(2R,4R)-2-carboxy-4-methylpiperidin-1-yl]-4-({[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}amino)-5-oxopentyl]amino}methaniminium | Authors: | Bode, W, Brandstetter, H. | Deposit date: | 1992-07-06 | Release date: | 1994-01-31 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Refined 2.3 A X-ray crystal structure of bovine thrombin complexes formed with the benzamidine and arginine-based thrombin inhibitors NAPAP, 4-TAPAP and MQPA. A starting point for improving antithrombotics. J.Mol.Biol., 226, 1992
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5EFQ
| Crystal structure of human Cdk13/Cyclin K in complex with ADP-aluminum fluoride | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, Cyclin-K, ... | Authors: | Hoenig, D, Greifenberg, A.K, Anand, K, Geyer, M. | Deposit date: | 2015-10-24 | Release date: | 2015-12-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural and Functional Analysis of the Cdk13/Cyclin K Complex. Cell Rep, 14, 2016
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3IGY
| Crystal structures of Leishmania mexicana phosphoglycerate mutase at high cobalt concentrations | Descriptor: | 2-PHOSPHOGLYCERIC ACID, 3-PHOSPHOGLYCERIC ACID, COBALT (II) ION, ... | Authors: | Nowicki, M.W, Kuaprasert, B, McNae, I.W, Morgan, H.P, Harding, M.M, Michels, P.A, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | Deposit date: | 2009-07-29 | Release date: | 2009-10-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.003 Å) | Cite: | Crystal structures of Leishmania mexicana phosphoglycerate mutase suggest a one-metal mechanism and a new enzyme subclass J.Mol.Biol., 394, 2009
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4PUH
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8D5L
| Crystal structure of theophylline aptamer in complex with TAL1 | Descriptor: | 4-amino-8-methylpteridine-2,7(1H,8H)-dione, CALCIUM ION, MAGNESIUM ION, ... | Authors: | Menichelli, E, Spraggon, G. | Deposit date: | 2022-06-05 | Release date: | 2022-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Discovery of small molecules that target a tertiary-structured RNA. Proc.Natl.Acad.Sci.USA, 119, 2022
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8D29
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5F19
| The Crystal Structure of Aspirin Acetylated Human Cyclooxygenase-2 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Lucido, M.J, Orlando, B.J, Malkowski, M.G. | Deposit date: | 2015-11-30 | Release date: | 2016-03-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Crystal Structure of Aspirin-Acetylated Human Cyclooxygenase-2: Insight into the Formation of Products with Reversed Stereochemistry. Biochemistry, 55, 2016
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5B1A
| Bovine heart cytochrome c oxidase in the fully oxidized state at 1.5 angstrom resolution | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Yano, N, Muramoto, K, Shimada, A, Takemura, S, Baba, J, Fujisawa, H, Mochizuki, M, Shinzawa-Itoh, K, Yamashita, E, Tsukihara, T, Yoshikawa, S. | Deposit date: | 2015-12-01 | Release date: | 2016-09-14 | Last modified: | 2020-02-26 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | The Mg2+-containing Water Cluster of Mammalian Cytochrome c Oxidase Collects Four Pumping Proton Equivalents in Each Catalytic Cycle. J.Biol.Chem., 291, 2016
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5B5J
| Hen egg white lysozyme with boron tracedrug UTX-97 | Descriptor: | 2-cyano-3-((6-(((2-((2-cyanoethyl)(borocaptate-10B)sulfonio)acetyl)carbamoyl)oxy)hexyl)amino)quinoxaline 1,4-dioxide, Lysozyme C, SODIUM ION | Authors: | Morimoto, Y. | Deposit date: | 2016-05-11 | Release date: | 2017-06-28 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Structural Insight Into Protein Binding of Boron Tracedrug UTX-97 Revealed by the Co-Crystal Structure With Lysozyme at 1.26 angstrom Resolution. J Pharm Sci, 105, 2016
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8AZU
| Paired helical tau filaments from high-spin supernatants of aqueous extracts from Alzheimer's disease brains | PHF Tau | Descriptor: | Microtubule-associated protein tau | Authors: | Yang, Y, Stern, M.A, Meunier, L.A, Liu, W, Cai, Y.Q, Ericsson, M, Liu, L, Selkoe, J.D, Goedert, M, Scheres, H.W.S. | Deposit date: | 2022-09-06 | Release date: | 2023-05-24 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Abundant A beta fibrils in ultracentrifugal supernatants of aqueous extracts from Alzheimer's disease brains. Neuron, 111, 2023
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8A90
| Crystal structure of FrsH | Descriptor: | ACETATE ION, FE (III) ION, GLYCEROL, ... | Authors: | Schneberger, N, Wirtz, D.A, Cruesemann, M, Hagelueken, G. | Deposit date: | 2022-06-27 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.574 Å) | Cite: | Adenylation Domain-Guided Recruitment of Trans- Acting Nonheme Monooxygenases in Nonribosomal Peptide Biosynthesis. Acs Chem.Biol., 18, 2023
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4Q0E
| Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic acid. | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid, ... | Authors: | Kumar, V.P, Anderson, K.S. | Deposit date: | 2014-04-01 | Release date: | 2014-10-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Structural studies provide clues for analog design of specific inhibitors of Cryptosporidium hominis thymidylate synthase-dihydrofolate reductase. Bioorg.Med.Chem.Lett., 24, 2014
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3IGZ
| Crystal structures of Leishmania mexicana phosphoglycerate mutase at low cobalt concentration | Descriptor: | 2-PHOSPHOGLYCERIC ACID, 3-PHOSPHOGLYCERIC ACID, COBALT (II) ION, ... | Authors: | Nowicki, M.W, Kuaprasert, B, McNae, I.W, Morgan, H.P, Harding, M.M, Michels, P.A, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | Deposit date: | 2009-07-29 | Release date: | 2009-10-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of Leishmania mexicana phosphoglycerate mutase suggest a one-metal mechanism and a new enzyme subclass J.Mol.Biol., 394, 2009
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5F14
| Structure of native hen egg-white lysozyme | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION | Authors: | McGlone, C, Nix, J.C, Page, R.C. | Deposit date: | 2015-11-30 | Release date: | 2016-02-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.148 Å) | Cite: | Investigating the Impact of Polymer Functional Groups on the Stability and Activity of Lysozyme-Polymer Conjugates. Biomacromolecules, 17, 2016
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5F1A
| The Crystal Structure of Salicylate Bound to Human Cyclooxygenase-2 | Descriptor: | 1,2-ETHANEDIOL, 2-HYDROXYBENZOIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Lucido, M.J, Orlando, B.J, Malkowski, M.G. | Deposit date: | 2015-11-30 | Release date: | 2016-03-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Crystal Structure of Aspirin-Acetylated Human Cyclooxygenase-2: Insight into the Formation of Products with Reversed Stereochemistry. Biochemistry, 55, 2016
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5M5U
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5MHC
| Crystal structure of 14-3-3sigma and a p53 C-terminal 12-mer synthetic phosphopeptide | Descriptor: | 14-3-3 protein sigma, CALCIUM ION, LYS-LEU-MET-PHE-LYS-TPO-GLU-GLY-PRO-ASP-SER-ASP, ... | Authors: | Andrei, S, Ottmann, C, Leysen, S. | Deposit date: | 2016-11-24 | Release date: | 2017-10-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Small-molecule stabilization of the p53 - 14-3-3 protein-protein interaction. FEBS Lett., 591, 2017
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5MOC
| Crystal structure of 14-3-3sigma and a p53 C-terminal 12-mer synthetic phosphopeptide | Descriptor: | 14-3-3 protein sigma, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Andrei, S, Ottmann, C, Leysen, S. | Deposit date: | 2016-12-14 | Release date: | 2017-10-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Small-molecule stabilization of the p53 - 14-3-3 protein-protein interaction. FEBS Lett., 591, 2017
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6TW2
| Re-refined crystal structure of di-phosphorylated human CLK1 in complex with a novel substituted indole inhibitor | Descriptor: | Dual specificity protein kinase CLK1, ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate | Authors: | Loll, B, Haltenhof, T, Heyd, F, Wahl, M.C. | Deposit date: | 2020-01-12 | Release date: | 2020-02-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A Conserved Kinase-Based Body-Temperature Sensor Globally Controls Alternative Splicing and Gene Expression. Mol.Cell, 78, 2020
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5MXO
| Crystal structure of 14-3-3sigma and a p53 C-terminal 12-mer synthetic phosphopeptide stabilized by Fusicoccin-A | Descriptor: | 14-3-3 protein sigma, CHLORIDE ION, FUSICOCCIN, ... | Authors: | Andrei, S, Ottmann, C, Leysen, S. | Deposit date: | 2017-01-24 | Release date: | 2017-11-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Small-molecule stabilization of the p53 - 14-3-3 protein-protein interaction. FEBS Lett., 591, 2017
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5FKH
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4Q0D
| Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP, methotrexate and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic acid. | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ... | Authors: | Kumar, V.P, Anderson, K.S. | Deposit date: | 2014-04-01 | Release date: | 2014-10-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.449 Å) | Cite: | Structural studies provide clues for analog design of specific inhibitors of Cryptosporidium hominis thymidylate synthase-dihydrofolate reductase. Bioorg.Med.Chem.Lett., 24, 2014
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5C6L
| Crystal Structure of Gadolinium derivative of HEWL solved using intense Free-Electron Laser radiation | Descriptor: | 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID, CHLORIDE ION, GADOLINIUM ATOM, ... | Authors: | Galli, L, Barends, T.R.M, Son, S.-K, White, T.A, Barty, A, Botha, S, Boutet, S, Caleman, C, Doak, R.B, Nanao, M.H, Nass, K, Shoeman, R.L, Timneanu, N, Santra, R, Schlichting, I, Chapman, H.N. | Deposit date: | 2015-06-23 | Release date: | 2015-07-08 | Last modified: | 2018-11-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Towards phasing using high X-ray intensity. Iucrj, 2, 2015
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