3HUB
 
 | | Human p38 MAP Kinase in Complex with Scios-469 | | Descriptor: | 2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Gruetter, C, Simard, J.R, Rauh, D. | | Deposit date: | 2009-06-13 | | Release date: | 2010-03-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Fluorophore labeling of the glycine-rich loop as a method of identifying inhibitors that bind to active and inactive kinase conformations.
J.Am.Chem.Soc., 132, 2010
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1IGZ
 | | Crystal Structure of Linoleic acid Bound in the Cyclooxygenase Channel of Prostaglandin Endoperoxide H Synthase-1. | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, LINOLEIC ACID, ... | | Authors: | Malkowski, M.G, Thuresson, E.D, Smith, W.L, Garavito, R.M. | | Deposit date: | 2001-04-18 | | Release date: | 2001-12-12 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure of eicosapentaenoic and linoleic acids in the cyclooxygenase site of prostaglandin endoperoxide H synthase-1.
J.Biol.Chem., 276, 2001
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4M24
 | | Crystal structure of the endo-1,4-glucanase, RBcel1, in complex with cellobiose | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Endoglucanase, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Delsaute, M, Berlemont, R, Van elder, D, Galleni, M, Bauvois, C. | | Deposit date: | 2013-08-05 | | Release date: | 2014-12-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.386 Å) | | Cite: | Characterisation of two GH family 5 cellulases required for bacterial cellulose production
To be Published
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5E9S
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2UUH
 | | Crystal structure of Human Leukotriene C4 Synthase in complex with substrate glutathione | | Descriptor: | DODECYL-ALPHA-D-MALTOSIDE, GLUTATHIONE, LEUKOTRIENE C4 SYNTHASE, ... | | Authors: | Martinez Molina, D, Wetterholm, A, Kohl, A, McCarthy, A.A, Niegowski, D, Ohlson, E, Hammarberg, T, Eshaghi, S, Haeggstrom, J.Z, Nordlund, P. | | Deposit date: | 2007-03-02 | | Release date: | 2007-07-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural Basis for Synthesis of Inflammatory Mediators by Human Leukotriene C4 Synthase.
Nature, 448, 2007
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4GPN
 | | The crystal structure of 6-P-beta-D-Glucosidase (E375Q mutant) from Streptococcus mutans UA150 in complex with Gentiobiose 6-phosphate. | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 6-O-phosphono-beta-D-glucopyranose-(1-6)-beta-D-glucopyranose, 6-phospho-beta-D-Glucosidase, ... | | Authors: | Tan, K, Michalska, K, Li, H, Jedrzejczak, R, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2012-08-21 | | Release date: | 2012-10-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.291 Å) | | Cite: | GH1-family 6-P-beta-glucosidases from human microbiome lactic acid bacteria.
Acta Crystallogr. D Biol. Crystallogr., 69, 2013
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4LR2
 | | Crystal Structure of Human ENPP4 (apo) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Bis(5'-adenosyl)-triphosphatase ENPP4, ... | | Authors: | Albright, R.A, Braddock, D.T. | | Deposit date: | 2013-07-19 | | Release date: | 2013-12-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Molecular basis of purinergic signal metabolism by ectonucleotide pyrophosphatase/phosphodiesterases 4 and 1 and implications in stroke.
J.Biol.Chem., 289, 2014
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2Y7Q
 | | THE HIGH-AFFINITY COMPLEX BETWEEN IGE AND ITS RECEPTOR FC EPSILON RI | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIGH AFFINITY IMMUNOGLOBULIN EPSILON RECEPTOR SUBUNIT ALPHA, IG EPSILON CHAIN C REGION, ... | | Authors: | Davies, A.M, Holdom, M.D, Nettleship, J.E, Beavil, A.J, Owens, R.J, Sutton, B.J. | | Deposit date: | 2011-02-01 | | Release date: | 2011-04-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Conformational Changes in Ige Contribute to its Uniquely Slow Dissociation Rate from Receptor Fceri
Nat.Struct.Mol.Biol., 18, 2011
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4P9G
 | | Structure of the 2,4'-dihydroxyacetophenone dioxygenase from Alcaligenes sp. | | Descriptor: | 2,4'-dihydroxyacetophenone dioxygenase, CARBONATE ION, FE (III) ION, ... | | Authors: | Keegan, R, Lebedev, A, Erskine, P, Guo, J, Wood, S.P, Hopper, D.J, Cooper, J.B. | | Deposit date: | 2014-04-03 | | Release date: | 2014-09-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of the 2,4'-dihydroxyacetophenone dioxygenase from Alcaligenes sp. 4HAP
Acta Crystallogr.,Sect.D, 70, 2014
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5L85
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5TE6
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3VQQ
 | | HIV-1 integrase core domain in complex with 2,1,3-benzothiadiazol-4-amine | | Descriptor: | 2,1,3-benzothiadiazol-4-amine, CADMIUM ION, POL polyprotein, ... | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-29 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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6SYZ
 | | Crystal structure of YTHDC1 with fragment 1 (DHU_DC1_141) | | Descriptor: | SULFATE ION, YTH domain-containing protein 1, ~{N}-methylthieno[3,2-d]pyrimidin-4-amine | | Authors: | Bedi, R.K, Huang, D, Sledz, P, Caflisch, A. | | Deposit date: | 2019-10-01 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments.
Acs Chem.Biol., 15, 2020
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4POW
 | | Structure of the PBP NocT in complex with pyronopaline | | Descriptor: | 1,2-ETHANEDIOL, 1-[(1S)-4-carbamimidamido-1-carboxybutyl]-5-oxo-D-proline, Nopaline-binding periplasmic protein | | Authors: | Morera, S, Vigouroux, A. | | Deposit date: | 2014-02-26 | | Release date: | 2014-10-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Agrobacterium uses a unique ligand-binding mode for trapping opines and acquiring a competitive advantage in the niche construction on plant host.
Plos Pathog., 10, 2014
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3NDZ
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1JSI
 | | CRYSTAL STRUCTURE OF H9 HAEMAGGLUTININ BOUND TO LSTC RECEPTOR ANALOG | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ha, Y, Stevens, D.J, Skehel, J.J, Wiley, D.C. | | Deposit date: | 2001-08-17 | | Release date: | 2001-09-26 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | X-ray structures of H5 avian and H9 swine influenza virus hemagglutinins bound to avian and human receptor analogs.
Proc.Natl.Acad.Sci.USA, 98, 2001
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2VNT
 | | UROKINASE-TYPE PLASMINOGEN ACTIVATOR INHIBITOR COMPLEX WITH A 1-(7- SULPHOAMIDOISOQUINOLINYL)GUANIDINE | | Descriptor: | 1-({4-CHLORO-1-[(DIAMINOMETHYLIDENE)AMINO]ISOQUINOLIN-7-YL}SULFONYL)-D-PROLINE, SULFATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR | | Authors: | Fish, P.V, Barber, C.G, Brown, D.G, Butt, R, Henry, B.T, Horne, V, Huggins, J.P, Mccleverty, D, Phillips, C, Webster, R, Dickinson, R.P, Collis, M.G, King, E, O'Gara, M, Mcintosh, F. | | Deposit date: | 2008-02-07 | | Release date: | 2008-02-19 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Selective Urokinase-Type Plasminogen Activator (Upa) Inhibitors 4. 1-(7-Sulphonamidoisoquinolinyl) Guanidines
J.Med.Chem., 50, 2007
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3HQQ
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3VT0
 | | Crystal structure of Ct1,3Gal43A in complex with lactose | | Descriptor: | GLYCEROL, Ricin B lectin, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Jiang, D, Fan, J, Wang, X, Zhao, Y, Huang, B, Zhang, X.C. | | Deposit date: | 2012-05-18 | | Release date: | 2012-12-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.913 Å) | | Cite: | Crystal structure of 1,3Gal43A, an exo-beta-1,3-galactanase from Clostridium thermocellum
J.Struct.Biol., 180, 2012
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3E68
 | | Structure of murine INOS oxygenase domain with inhibitor AR-C130232 | | Descriptor: | 1,2-ETHANEDIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE, ... | | Authors: | Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stueh, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. | | Deposit date: | 2008-08-14 | | Release date: | 2008-10-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase.
Nat.Chem.Biol., 4, 2008
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1F0P
 | | MYCOBACTERIUM TUBERCULOSIS ANTIGEN 85B WITH TREHALOSE | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ANTIGEN 85-B, ... | | Authors: | Anderson, D.H, Harth, G, Horwitz, M.A, Eisenberg, D, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2000-05-16 | | Release date: | 2001-01-24 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | An interfacial mechanism and a class of inhibitors inferred from two crystal structures of the Mycobacterium tuberculosis 30 kDa major secretory protein (Antigen 85B), a mycolyl transferase.
J.Mol.Biol., 307, 2001
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1F3J
 | | HISTOCOMPATIBILITY ANTIGEN I-AG7 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, H-2 CLASS II HISTOCOMPATIBILITY ANTIGEN, LYSOZYME C, ... | | Authors: | Latek, R.R, Unanue, E.R, Fremont, D.H. | | Deposit date: | 2000-06-04 | | Release date: | 2000-09-20 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural basis of peptide binding and presentation by the type I diabetes-associated MHC class II molecule of NOD mice.
Immunity, 12, 2000
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7WD3
 | | Cryo-EM structure of Drg1 hexamer treated with ATP and benzo-diazaborine | | Descriptor: | 2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL, ADENOSINE-5'-TRIPHOSPHATE, ATPase family gene 2 protein | | Authors: | Ma, C.Y, Wu, D.M, Chen, Q, Gao, N. | | Deposit date: | 2021-12-21 | | Release date: | 2022-12-14 | | Last modified: | 2024-06-26 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural dynamics of AAA + ATPase Drg1 and mechanism of benzo-diazaborine inhibition.
Nat Commun, 13, 2022
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3IW6
 | | Human p38 MAP Kinase in Complex with a Benzylpiperazin-Pyrrol | | Descriptor: | Mitogen-activated protein kinase 14, ethyl 4-[(4-benzylpiperazin-1-yl)carbonyl]-1-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate, octyl beta-D-glucopyranoside | | Authors: | Gruetter, C, Simard, J.R, Rauh, D. | | Deposit date: | 2009-09-02 | | Release date: | 2009-11-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | High-Throughput Screening To Identify Inhibitors Which Stabilize Inactive Kinase Conformations in p38alpha
J.Am.Chem.Soc., 131, 2009
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3VGG
 | | Crystal structure of glycosyltrehalose trehalohydrolase (E283Q) complexed with maltoheptaose | | Descriptor: | CITRATE ANION, GLYCEROL, Malto-oligosyltrehalose trehalohydrolase, ... | | Authors: | Okazaki, N, Tamada, T, Feese, M.D, Kato, M, Miura, Y, Komeda, T, Kobayashi, K, Kondo, K, Kuroki, R. | | Deposit date: | 2011-08-09 | | Release date: | 2012-06-20 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Substrate recognition mechanism of a glycosyltrehalose trehalohydrolase from Sulfolobus solfataricus KM1.
Protein Sci., 21, 2012
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