1MXV
 
 | | crystal titration experiments (AMPA co-crystals soaked in 10 mM BrW) | | Descriptor: | GLUTAMATE RECEPTOR 2, ZINC ION | | Authors: | Jin, R, Gouaux, E. | | Deposit date: | 2002-10-03 | | Release date: | 2003-06-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Probing the Function, Conformational Plasticity, and Dimer-Dimer Contacts of the GluR2 Ligand-Binding Core: Studies of 5-Substituted Willardiines and GluR2 S1S2 in the Crystal
Biochemistry, 42, 2003
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1MY2
 | | crystal titration experiment (AMPA complex control) | | Descriptor: | (S)-ALPHA-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID, GLUTAMATE RECEPTOR 2, ZINC ION | | Authors: | Jin, R, Gouaux, E. | | Deposit date: | 2002-10-03 | | Release date: | 2003-06-10 | | Last modified: | 2017-08-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Probing the function, conformational plasticity, and dimer-dimer contacts of the GluR2 ligand-binding core: studies of 5-substituted willardiines and GluR2 S1S2 in the crystal.
Biochemistry, 42, 2003
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3K5D
 | | Crystal Structure of BACE-1 in complex with AHM178 | | Descriptor: | Beta-secretase 1, N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide | | Authors: | Rondeau, J.-M. | | Deposit date: | 2009-10-07 | | Release date: | 2010-05-05 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3K5G
 | | Human bace-1 complex with bjc060 | | Descriptor: | (1R,3S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(1-methylethyl)benzyl]amino}propyl]-3-[1-methyl-1-(2-oxopiperidin-1-yl)ethyl]cyclohexanecarboxamide, Beta-secretase 1 | | Authors: | Rondeau, J.-M. | | Deposit date: | 2009-10-07 | | Release date: | 2010-05-05 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3K5F
 | | Human BACE-1 COMPLEX WITH AYH011 | | Descriptor: | (1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)-1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl]cyclohexanecarboxamide, Beta-secretase 1 | | Authors: | Rondeau, J.-M. | | Deposit date: | 2009-10-07 | | Release date: | 2010-05-05 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3VF3
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-BQQ711 | | Descriptor: | (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2012-01-09 | | Release date: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides
J.Med.Chem., 55, 2012
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3VG1
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a soaking experiment | | Descriptor: | (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2012-01-10 | | Release date: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides
J.Med.Chem., 55, 2012
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3VEU
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-AVI326 | | Descriptor: | (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(propan-2-yl)benzyl]amino}butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]non-7-yl]propanamide, Beta-secretase 1 | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2012-01-09 | | Release date: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides
J.Med.Chem., 55, 2012
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4JA8
 | | Complex of Mitochondrial Isocitrate Dehydrogenase R140Q Mutant with AGI-6780 Inhibitor | | Descriptor: | 1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea, CALCIUM ION, GLYCEROL, ... | | Authors: | Wei, W, Chen, L, Wu, M, Jiang, F, Travins, J, Qian, K, DeLaBarre, B. | | Deposit date: | 2013-02-18 | | Release date: | 2013-04-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Targeted inhibition of mutant IDH2 in leukemia cells induces cellular differentiation.
Science, 340, 2013
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4OYD
 | | Crystal structure of a computationally designed inhibitor of an Epstein-Barr viral Bcl-2 protein | | Descriptor: | 1,2-ETHANEDIOL, Apoptosis regulator BHRF1, Computationally designed Inhibitor | | Authors: | Shen, B, Procko, E, Baker, D, Stoddard, B. | | Deposit date: | 2014-02-11 | | Release date: | 2014-07-09 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A computationally designed inhibitor of an epstein-barr viral bcl-2 protein induces apoptosis in infected cells.
Cell, 157, 2014
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4MXQ
 | | 42F3 TCR pCPC5/H-2Ld Complex | | Descriptor: | 42F3 alpha VmVh chimera, 42F3 beta VmVh chimera, H-2 class I histocompatibility antigen, ... | | Authors: | Birnbaum, M.E, Adams, J.J, Garcia, K.C. | | Deposit date: | 2013-09-26 | | Release date: | 2015-08-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.596 Å) | | Cite: | Structural interplay between germline interactions and adaptive recognition determines the bandwidth of TCR-peptide-MHC cross-reactivity.
Nat. Immunol., 17, 2016
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4N5E
 | | 42F3 TCR pCPA12/H-2Ld complex | | Descriptor: | 42F3 alpha VmCh, 42F3 beta VmCh, H-2 class I histocompatibility antigen, ... | | Authors: | Birnbaum, M.E, Adams, J.J, Garcia, K.C. | | Deposit date: | 2013-10-09 | | Release date: | 2015-08-19 | | Last modified: | 2018-09-26 | | Method: | X-RAY DIFFRACTION (3.059 Å) | | Cite: | Structural interplay between germline interactions and adaptive recognition determines the bandwidth of TCR-peptide-MHC cross-reactivity.
Nat. Immunol., 17, 2016
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4MVB
 | | 42F3 pCPB7/H-2Ld Complex | | Descriptor: | 42F3 alpha VmCh, 42F3 beta VmCh, H-2 class I histocompatibility antigen, ... | | Authors: | Birnbaum, M.E, Adams, J.J, Garcia, K.C. | | Deposit date: | 2013-09-23 | | Release date: | 2015-08-19 | | Last modified: | 2018-09-26 | | Method: | X-RAY DIFFRACTION (3.088 Å) | | Cite: | Structural interplay between germline interactions and adaptive recognition determines the bandwidth of TCR-peptide-MHC cross-reactivity.
Nat. Immunol., 17, 2016
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4N0C
 | | 42F3 TCR pCPE3/H-2Ld complex | | Descriptor: | 42F3 VmCh alpha, 42F3 VmCh beta, H-2 class I histocompatibility antigen, ... | | Authors: | Birnbaum, M.E, Adams, J.J, Garcia, K.C. | | Deposit date: | 2013-10-01 | | Release date: | 2015-08-19 | | Last modified: | 2018-09-26 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural interplay between germline interactions and adaptive recognition determines the bandwidth of TCR-peptide-MHC cross-reactivity.
Nat. Immunol., 17, 2016
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3UA8
 | | Crystal Structure Analysis of a 6-Amino Quinazolinedione Sulfonamide bound to human GluR2 | | Descriptor: | Glutamate receptor 2, N-methyl-1-{3-[(methylsulfonyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-6-yl}-1H-imidazole-4-carboxamide | | Authors: | Kallen, J. | | Deposit date: | 2011-10-21 | | Release date: | 2012-01-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 6-Amino quinazolinedione sulfonamides as orally active competitive AMPA receptor antagonists.
Bioorg.Med.Chem.Lett., 22, 2012
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4LXM
 | | Crystal Structure of Human Beta Secretase in Complex with compound 12a | | Descriptor: | (1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, Beta-secretase 1 | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2013-07-30 | | Release date: | 2013-08-28 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides.
Bioorg.Med.Chem.Lett., 23, 2013
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4LXK
 | | Crystal Structure of Human Beta Secretase in Complex with compound 11d | | Descriptor: | (1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, Beta-secretase 1, GLYCEROL | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2013-07-30 | | Release date: | 2013-08-28 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides.
Bioorg.Med.Chem.Lett., 23, 2013
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4LXA
 | | Crystal Structure of Human Beta Secretase in Complex with Compound 11a | | Descriptor: | (1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2013-07-29 | | Release date: | 2013-08-28 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides.
Bioorg.Med.Chem.Lett., 23, 2013
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3TJH
 | | 42F3-p3A1/H2-Ld complex | | Descriptor: | 42F3 alpha, 42F3 beta, H2-Ld SBM2, ... | | Authors: | Adams, J.J, Kruse, A, Kranz, D.M, Garcia, K.C. | | Deposit date: | 2011-08-24 | | Release date: | 2011-12-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | T cell receptor signaling is limited by docking geometry to peptide-major histocompatibility complex.
Immunity, 35, 2011
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3TFK
 | | 42F3-p4B10/H2-Ld | | Descriptor: | 42F3 alpha, 42F3 beta, H2-Ld SBM2, ... | | Authors: | Adams, J.J, Kranz, D.M, Garcia, K.C. | | Deposit date: | 2011-08-15 | | Release date: | 2011-12-07 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.753 Å) | | Cite: | T cell receptor signaling is limited by docking geometry to peptide-major histocompatibility complex.
Immunity, 35, 2011
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3TF7
 | | 42F3 QL9/H2-Ld complex | | Descriptor: | 42F3 Mut7 scFv (42F3 alpha chain, linker, 42F3 beta chain), ... | | Authors: | Adams, J.J, Kranz, D.M, Garcia, K.C. | | Deposit date: | 2011-08-15 | | Release date: | 2011-12-07 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | T cell receptor signaling is limited by docking geometry to peptide-major histocompatibility complex.
Immunity, 35, 2011
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3TPU
 | | 42F3 p5E8/H2-Ld complex | | Descriptor: | 1,2-ETHANEDIOL, 42F3 alpha, 42F3 beta, ... | | Authors: | Adams, J.J, Kranz, D.M, Garcia, K.C. | | Deposit date: | 2011-09-08 | | Release date: | 2011-12-07 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | T cell receptor signaling is limited by docking geometry to peptide-major histocompatibility complex.
Immunity, 35, 2011
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