2KJZ
 
 | | Solution NMR structure of protein ATC0852 from Agrobacterium tumefaciens. Northeast Structural Genomics Consortium (NESG) target AtT2. | | Descriptor: | ATC0852 | | Authors: | Lemak, A, Yee, A, Gutmanas, A, Fares, C, Garcia, M, Montelione, G, Arrowsmith, C, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2009-06-12 | | Release date: | 2009-07-07 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution structure of protein ATC0852 from Agrobacterium tumefaciens
To be Published
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7QZT
 | | BAZ2A bromodomain in complex with isoquinoline derivative fragment 9 | | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2A, ~{N}-[(3~{S})-pyrrolidin-3-yl]isoquinoline-5-sulfonamide | | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | Deposit date: | 2022-01-31 | | Release date: | 2022-09-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.183 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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7R0B
 | | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 47 | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-ethyl-2-methyl-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A, ... | | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-09-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.345 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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5B6Y
 | | A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 36.2 us after photoexcitation | | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | | Deposit date: | 2016-06-02 | | Release date: | 2016-12-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin
Science, 354, 2016
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1K7K
 | | crystal structure of RdgB- inosine triphosphate pyrophosphatase from E. coli | | Descriptor: | Hypothetical protein yggV | | Authors: | Sanishvili, R, Joachimiak, A, Edwards, A, Savchenko, A, Skarina, T, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2001-10-19 | | Release date: | 2002-08-14 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Molecular basis of the antimutagenic activity of the house-cleaning inosine triphosphate pyrophosphatase RdgB from Escherichia coli.
J.Mol.Biol., 374, 2007
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5E5K
 | | Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 4.3 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, HIV-1 protease | | Authors: | Kovalevsky, A.Y, Das, A. | | Deposit date: | 2015-10-08 | | Release date: | 2016-05-04 | | Last modified: | 2024-03-06 | | Method: | NEUTRON DIFFRACTION (1.75 Å), X-RAY DIFFRACTION | | Cite: | Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site.
Angew.Chem.Int.Ed.Engl., 55, 2016
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1GR3
 | | Structure of the human collagen X NC1 trimer | | Descriptor: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, CALCIUM ION, COLLAGEN X, ... | | Authors: | Bogin, O, Kvansakul, M, Rom, E, Singer, J, Yayon, A, Hohenester, E. | | Deposit date: | 2001-12-12 | | Release date: | 2002-02-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Insight Into Schmid Metaphyseal Chondrodysplasia from the Crystal Structure of the Collagen X Nc1 Domain Trimer.
Structure, 10, 2002
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1K7X
 | | CRYSTAL STRUCTURE OF THE BETA-SER178PRO MUTANT OF TRYPTOPHAN SYNTHASE | | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, TRYPTOPHAN SYNTHASE ALPHA CHAIN, ... | | Authors: | Weyand, M, Schlichting, I, Marabotti, A, Mozzarelli, A. | | Deposit date: | 2001-10-22 | | Release date: | 2002-06-19 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of the beta Ser178--> Pro mutant of tryptophan synthase. A "knock-out" allosteric enzyme.
J.Biol.Chem., 277, 2002
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3EMY
 | | Crystal structure of Trichoderma reesei aspartic proteinase complexed with pepstatin A | | Descriptor: | Pepstatin, Trichoderma reesei Aspartic protease | | Authors: | Nascimento, A.S, Krauchenco, S, Golubev, A.M, Gustchina, A, Wlodawer, A, Polikarpov, I. | | Deposit date: | 2008-09-25 | | Release date: | 2008-10-07 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Statistical coupling analysis of aspartic proteinases based on crystal
structures of the Trichoderma reesei enzyme and its complex with pepstatin A.
J.Mol.Biol., 382, 2008
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1H4F
 | | E. COLI BETA-KETOACYL [ACYL CARRIER PROTEIN] SYNTHASE I K328R | | Descriptor: | 3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE I, AMMONIUM ION | | Authors: | Olsen, J.G, von Wettstein-Knowles, P, Mcguire, K.A, Henriksen, A. | | Deposit date: | 2003-02-26 | | Release date: | 2004-03-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fatty acid synthesis. Role of active site histidines and lysine in Cys-His-His-type beta-ketoacyl-acyl carrier protein synthases.
FEBS J., 273, 2006
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4DFP
 | | Crystal structure of the large fragment of DNA Polymerase I from Thermus aqauticus in a ternary complex with 7-(aminopentinyl)-7-deaza-dGTP | | Descriptor: | 1,2-ETHANEDIOL, 2-amino-5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, 5'-d(AAACGGCGCCGTGGTC)-3', ... | | Authors: | Bergen, K, Steck, A, Struett, S, Baccaro, A, Welte, W, Diederichs, K, Marx, A. | | Deposit date: | 2012-01-24 | | Release date: | 2012-05-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of KlenTaq DNA Polymerase Caught While Incorporating C5-Modified Pyrimidine and C7-Modified 7-Deazapurine Nucleoside Triphosphates.
J.Am.Chem.Soc., 134, 2012
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4B1M
 | | CARBOHYDRATE BINDING MODULE CBM66 FROM BACILLUS SUBTILIS | | Descriptor: | LEVANASE, SODIUM ION, SULFATE ION, ... | | Authors: | Cuskin, F, Flint, J.E, Morland, C, Basle, A, Henrissat, B, Countinho, P.M, Strazzulli, A, Solzehinkin, A, Davies, G.J, Gilbert, H.J, Gloster, T.M. | | Deposit date: | 2012-07-11 | | Release date: | 2012-12-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | How Nature Can Exploit Nonspecific Catalytic and Carbohydrate Binding Modules to Create Enzymatic Specificity
Proc.Natl.Acad.Sci.USA, 109, 2012
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5AX2
 | | Crystal structure of S.cerevisiae Kti11p | | Descriptor: | CADMIUM ION, Diphthamide biosynthesis protein 3 | | Authors: | Kumar, A, Nagarathinam, K, Tanabe, M, Balbach, J. | | Deposit date: | 2015-07-13 | | Release date: | 2016-07-20 | | Last modified: | 2019-02-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Hyperbolic Pressure-Temperature Phase Diagram of the Zinc-Finger Protein apoKti11 Detected by NMR Spectroscopy.
J Phys Chem B, 123, 2019
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3ZRY
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3ZLQ
 | | BACE2 XAPERONE COMPLEX | | Descriptor: | 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide, BETA-SECRETASE 2, XA4813 | | Authors: | Kuglstatter, A, Stihle, M. | | Deposit date: | 2013-02-04 | | Release date: | 2013-05-01 | | Last modified: | 2013-06-05 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Beta-Secretase (Bace1) Inhibitors with High in Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer'S Disease.
J.Med.Chem., 56, 2013
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7MXL
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8P05
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with Leucettinib-92 | | Descriptor: | (4~{Z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{H}-imidazol-5-one, Casein kinase II subunit alpha, SULFATE ION | | Authors: | Kraemer, A, Meijer, L, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-05-09 | | Release date: | 2023-05-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Leucettinibs, a Class of DYRK/CLK Kinase Inhibitors Inspired by the Marine Sponge Natural Product Leucettamine B.
J.Med.Chem., 66, 2023
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8P04
 | | Crystal structure of human CLK1 in complex with Leucettinib-92 | | Descriptor: | (4~{Z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{H}-imidazol-5-one, Dual specificity protein kinase CLK1 | | Authors: | Kraemer, A, Schroeder, M, Meijer, L, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-05-09 | | Release date: | 2023-05-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Leucettinibs, a Class of DYRK/CLK Kinase Inhibitors Inspired by the Marine Sponge Natural Product Leucettamine B.
J.Med.Chem., 66, 2023
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2XFU
 | | Human monoamine oxidase B with tranylcypromine | | Descriptor: | 3-PHENYLPROPANAL, Amine oxidase [flavin-containing] B, [[(2R,3S,4S)-5-[(4AS)-7,8-DIMETHYL-2,4-DIOXO-4A,5-DIHYDROBENZO[G]PTERIDIN-10-YL]-2,3,4-TRIHYDROXY-PENTOXY]-HYDROXY-PHOSPHORYL] [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL HYDROGEN PHOSPHATE | | Authors: | Binda, C, Li, M, Hubalek, F, Restelli, N, Edmondson, D.E, Mattevi, A. | | Deposit date: | 2010-05-26 | | Release date: | 2010-06-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Potentiation of ligand binding through cooperative effects in monoamine oxidase B.
J. Biol. Chem., 285, 2010
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5DIU
 | | The Fk1 domain of FKBP51 in complex with the new synthetic ligand 2-(3-((R)-1-((S)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxamido)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-1-[({(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)amino]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid | | Authors: | Gaali, S, Feng, X, Sippel, C, Bracher, A, Hausch, F. | | Deposit date: | 2015-09-01 | | Release date: | 2016-03-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Rapid, Structure-Based Exploration of Pipecolic Acid Amides as Novel Selective Antagonists of the FK506-Binding Protein 51.
J.Med.Chem., 59, 2016
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7RR7
 | | Multidrug efflux pump subunit AcrB | | Descriptor: | DODECANE, Multidrug efflux pump subunit AcrB, PHOSPHATIDYLETHANOLAMINE | | Authors: | Trinh, T.K.H, Cabezas, A, Catalano, C, Qiu, W, des Georges, A, Guo, Y. | | Deposit date: | 2021-08-09 | | Release date: | 2022-08-17 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.05 Å) | | Cite: | Multidrug efflux pump subunit AcrB
To Be Published
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5EU0
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7RR6
 | | Multidrug efflux pump subunit AcrB | | Descriptor: | DODECANE, Multidrug efflux pump subunit AcrB, PHOSPHATIDYLETHANOLAMINE | | Authors: | Trinh, T.K.H, Cabezas, A, Catalano, C, Qiu, W, des Georges, A, Guo, Y. | | Deposit date: | 2021-08-09 | | Release date: | 2022-08-17 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Multidrug efflux pump subunit AcrB
To Be Published
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7RR8
 | | Multidrug efflux pump subunit AcrB | | Descriptor: | DODECANE, Multidrug efflux pump subunit AcrB, PHOSPHATIDYLETHANOLAMINE | | Authors: | Trinh, T.K.H, Cabezas, A, Catalano, C, Qiu, W, des Georges, A, Guo, Y. | | Deposit date: | 2021-08-09 | | Release date: | 2022-08-17 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.51 Å) | | Cite: | Multidrug efflux pump subunit AcrB
To Be Published
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3ZF2
 | | Phage dUTPases control transfer of virulence genes by a proto- oncogenic G protein-like mechanism. (Staphylococcus bacteriophage 80alpha dUTPase). | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DUTPASE, NICKEL (II) ION | | Authors: | Tormo-Mas, M.A, Donderis, J, Garcia-Caballer, M, Alt, A, Mir-Sanchis, I, Marina, A, Penades, J.R. | | Deposit date: | 2012-12-10 | | Release date: | 2013-01-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Phage Dutpases Control Transfer of Virulence Genes by a Proto-Oncogenic G Protein-Like Mechanism.
Mol.Cell, 49, 2013
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