4O0H
 
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4O0F
 | | Crystal structure of the human L-asparaginase protein T219A mutant | | Descriptor: | GLYCINE, Isoaspartyl peptidase/L-asparaginase, SODIUM ION | | Authors: | Nomme, J, Lavie, A. | | Deposit date: | 2013-12-13 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Elucidation of the Specific Function of the Conserved Threonine Triad Responsible for Human l-Asparaginase Autocleavage and Substrate Hydrolysis.
J.Mol.Biol., 426, 2014
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4PCI
 | | Crystal Structure of the first bromodomain of BRD4 in complex with B16 | | Descriptor: | (4S)-1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2014-04-15 | | Release date: | 2014-05-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking.
Bioorg.Med.Chem.Lett., 24, 2014
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5ADI
 | | Structure of human nNOS R354A G357D mutant heme domain in complex with 7-(((5-((Methylamino)methyl)pyridin-3-yl)oxy)methyl)quinolin-2- amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[5-[(methylideneamino)methyl]pyridin-3-yl]oxymethyl]quinolin-2-amine, NITRIC OXIDE SYNTHASE, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2015-08-20 | | Release date: | 2015-10-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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5EN4
 | | Complex of 17-beta-hydroxysteroid dehydrogenase type 14 with inhibitor. | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ... | | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2015-11-09 | | Release date: | 2016-11-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
J. Med. Chem., 59, 2016
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2K7J
 | | Human Acylphosphatase(AcPh) surface charge-optimized | | Descriptor: | Acylphosphatase-1 | | Authors: | Gribenko, A.V, Patel, M.M, Liu, J, McCallum, S.A, Wang, C, Makhatadze, G.I. | | Deposit date: | 2008-08-12 | | Release date: | 2009-02-17 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Rational stabilization of enzymes by computational redesign of surface charge-charge interactions
Proc.Natl.Acad.Sci.USA, 106, 2009
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5ADG
 | | Structure of human nNOS R354A G357D mutant heme domain in complex with 7-((4-Chloro-3-((methylamino)methyl)phenoxy)methyl)quinolin-2- amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[4-chloranyl-3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2015-08-20 | | Release date: | 2015-10-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.982 Å) | | Cite: | Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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5VBQ
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRDT IN COMPLEX WITH BI2536 | | Descriptor: | 1,2-ETHANEDIOL, 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Bromodomain testis-specific protein, ... | | Authors: | EMBER, S.W, ZHU, J.-Y, SCHONBRUNN, E. | | Deposit date: | 2017-03-30 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 2021
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2JX3
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5ADF
 | | Structure of human nNOS R354A G357D mutant heme domain in complex with 7-(((3-((Dimethylamino)methyl)phenyl)amino)methyl)quinolin-2- amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[[3-[(dimethylamino)methyl]phenyl]amino]methyl]quinolin-2-amine, NITRIC OXIDE SYNTHASE, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2015-08-20 | | Release date: | 2015-10-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.966 Å) | | Cite: | Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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5A86
 | | Structure of pregnane X receptor in complex with a Sphingosine 1- Phosphate Receptor 1 Antagonist | | Descriptor: | 4-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide, NUCLEAR RECEPTOR COACTIVATOR 1, NUCLEAR RECEPTOR SUBFAMILY 1 GROUP I MEMBER 2 | | Authors: | Xue, Y, Oster, L. | | Deposit date: | 2015-07-13 | | Release date: | 2015-10-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Identification and Optimization of Benzimidazole Sulfonamides as Orally Bioavailable Sphingosine 1-Phosphate Receptor 1 Antagonists with in Vivo Activity.
J.Med.Chem., 58, 2015
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2V2W
 | | T CELL CROSS-REACTIVITY AND CONFORMATIONAL CHANGES DURING TCR ENGAGEMENT | | Descriptor: | BETA-2 MICROGLOBULIN, HIV P17, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, ... | | Authors: | Lee, J.K, Stewart-Jones, G, Dong, T, Harlos, K, Di Gleria, K, Dorrell, L, Douek, D.C, Van Der Merwe, P.A, Jones, E.Y, Mcmichael, A.J. | | Deposit date: | 2007-06-07 | | Release date: | 2007-11-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | T Cell Cross-Reactivity and Conformational Changes During Tcr Engagement.
J.Exp.Med., 200, 2004
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2V2X
 | | T cell cross-reactivity and conformational changes during TCR engagement. | | Descriptor: | BETA-2 MICROGLOBULIN, HIV P17, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, ... | | Authors: | Lee, J.K, Stewart-Jones, G, Dong, T, harlos, K, Di Gleria, K, Dorrell, L, Douek, D.C, van der Merwe, P.A, Jones, E.Y, McMichael, A.J. | | Deposit date: | 2007-06-07 | | Release date: | 2007-11-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | T Cell Cross-Reactivity and Conformational Changes During Tcr Engagement.
J.Exp.Med., 200, 2004
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2RBE
 | | The discovery of 2-anilinothiazolones as 11beta-HSD1 inhibitors | | Descriptor: | (5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-thiazol-4(5H)-one, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zhang, J, Jordan, S.R, Li, V. | | Deposit date: | 2007-09-18 | | Release date: | 2008-01-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The discovery of 2-anilinothiazolones as 11beta-HSD1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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2UWE
 | | Large CDR3a loop alteration as a function of MHC mutation | | Descriptor: | AHIII TCR ALPHA CHAIN, AHIII TCR BETA CHAIN, BETA-2-MICROGLOBULIN, ... | | Authors: | Miller, P.J, Pazy, Y, Conti, B, Riddle, D, Biddison, W.E, Appella, E, Collins, E.J. | | Deposit date: | 2007-03-20 | | Release date: | 2007-09-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Single Mhc Mutation Eliminates Enthalpy Associated with T Cell Receptor Binding.
J.Mol.Biol., 373, 2007
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2K7K
 | | Human Acylphosphatase (AcPh) common type | | Descriptor: | Acylphosphatase-1 | | Authors: | Gribenko, A.V, Patel, M.M, Liu, J, McCallum, S.A, Wang, C, Makhatadze, G.I. | | Deposit date: | 2008-08-13 | | Release date: | 2009-02-17 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Rational stabilization of enzymes by computational redesign of surface charge-charge interactions
Proc.Natl.Acad.Sci.USA, 106, 2009
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2V8C
 | | Mouse Profilin IIa in complex with the proline-rich domain of VASP | | Descriptor: | GLYCEROL, ISOPROPYL ALCOHOL, PROFILIN-2, ... | | Authors: | Kursula, P, Downer, J, Witke, W, Wilmanns, M. | | Deposit date: | 2007-08-06 | | Release date: | 2007-12-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | High-Resolution Structural Analysis of Mammalian Profilin 2A Complex Formation with Two Physiological Ligands: The Formin Homology 1 Domain of Mdia1 and the Proline-Rich Domain of Vasp.
J.Mol.Biol., 375, 2008
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2O36
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2DW4
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2MB0
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2EJR
 | | LSD1-tranylcypromine complex | | Descriptor: | Lysine-specific histone demethylase 1, [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[7,8-DIMETHYL-2,4-DIOXO-5-(3-PHENYLPROPANOYL)-1,3,4,5-TETRAHYDROBENZO[G]PTERIDIN-10(2H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIPHOSPHATE | | Authors: | Sengoku, T, Mimasu, S, Umehara, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2007-03-20 | | Release date: | 2008-01-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of histone demethylase LSD1 and tranylcypromine at 2.25A
Biochem.Biophys.Res.Commun., 366, 2008
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6YQF
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5OR8
 | | Crystal Structure of BAZ2A bromodomain in complex with 1,3-dimethyl-benzimidazolone compound 1 | | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2A, ~{N}-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxidanylidene-benzimidazole-5-sulfonamide | | Authors: | Lolli, G, Dalle Vedove, A, Marchand, J.-R, Caflisch, A. | | Deposit date: | 2017-08-15 | | Release date: | 2017-09-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of Inhibitors of Four Bromodomains by Fragment-Anchored Ligand Docking.
J Chem Inf Model, 57, 2017
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3SG3
 | | Crystal Structure of GCaMP3-D380Y | | Descriptor: | CALCIUM ION, Myosin light chain kinase, Green fluorescent protein, ... | | Authors: | Schreiter, E.R, Akerboom, J, Looger, L.L. | | Deposit date: | 2011-06-14 | | Release date: | 2012-06-20 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Optimization of a GCaMP calcium indicator for neural activity imaging.
J.Neurosci., 32, 2012
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3SG2
 | | Crystal Structure of GCaMP2-T116V,D381Y | | Descriptor: | CALCIUM ION, Myosin light chain kinase, Green fluorescent protein, ... | | Authors: | Schreiter, E.R, Akerboom, J, Looger, L.L. | | Deposit date: | 2011-06-14 | | Release date: | 2012-06-20 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Optimization of a GCaMP calcium indicator for neural activity imaging.
J.Neurosci., 32, 2012
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