4D83
 
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a co-crystallization experiment | | 分子名称: | (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 | | 著者 | Rondeau, J.M, Bourgier, E. | | 登録日 | 2012-01-10 | | 公開日 | 2012-11-21 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | 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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1MXX
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1MY3
 | | crystal structure of glutamate receptor ligand-binding core in complex with bromo-willardiine in the Zn crystal form | | 分子名称: | 2-AMINO-3-(5-BROMO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID, GLUTAMATE RECEPTOR 2, ZINC ION | | 著者 | Jin, R, Gouaux, E. | | 登録日 | 2002-10-03 | | 公開日 | 2003-06-10 | | 最終更新日 | 2017-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | 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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1MY0
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1MXZ
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1MY4
 | | crystal structure of glutamate receptor ligand-binding core in complex with iodo-willardiine in the Zn crystal form | | 分子名称: | 2-AMINO-3-(5-IODO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID, GLUTAMATE RECEPTOR 2, ZINC ION | | 著者 | Jin, R, Gouaux, E. | | 登録日 | 2002-10-03 | | 公開日 | 2003-06-10 | | 最終更新日 | 2017-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | 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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3NAX
 | | PDK1 in complex with inhibitor MP7 | | 分子名称: | 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide, 3-phosphoinositide-dependent protein kinase 1 | | 著者 | Yan, Y, Munshi, S.K, Allison, T. | | 登録日 | 2010-06-02 | | 公開日 | 2010-11-24 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Genetic and pharmacological inhibition of PDK1 in cancer cells: characterization of a selective allosteric kinase inhibitor.
J.Biol.Chem., 286, 2011
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3UA8
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4S0H
 | | TBX5 DB, NKX2.5 HD, ANF DNA Complex | | 分子名称: | 5'-D(*CP*CP*AP*CP*TP*TP*CP*AP*AP*AP*GP*GP*TP*GP*TP*GP*AP*GP*A)-3', 5'-D(*TP*CP*TP*CP*AP*CP*AP*CP*CP*TP*TP*TP*GP*AP*AP*GP*TP*GP*G)-3', Homeobox protein Nkx-2.5, ... | | 著者 | Pradhan, L. | | 登録日 | 2014-12-31 | | 公開日 | 2015-12-16 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.817 Å) | | 主引用文献 | Intermolecular Interactions of Cardiac Transcription Factors NKX2.5 and TBX5.
Biochemistry, 55, 2016
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3VEU
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-AVI326 | | 分子名称: | (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 | | 著者 | Rondeau, J.M, Bourgier, E. | | 登録日 | 2012-01-09 | | 公開日 | 2012-11-21 | | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | | 主引用文献 | 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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3VF3
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-BQQ711 | | 分子名称: | (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 | | 著者 | Rondeau, J.M, Bourgier, E. | | 登録日 | 2012-01-09 | | 公開日 | 2012-11-21 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | 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 | | 分子名称: | (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 | | 著者 | Rondeau, J.M, Bourgier, E. | | 登録日 | 2012-01-10 | | 公開日 | 2012-11-21 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | 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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3TFK
 | | 42F3-p4B10/H2-Ld | | 分子名称: | 42F3 alpha, 42F3 beta, H2-Ld SBM2, ... | | 著者 | Adams, J.J, Kranz, D.M, Garcia, K.C. | | 登録日 | 2011-08-15 | | 公開日 | 2011-12-07 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.753 Å) | | 主引用文献 | 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 | | 分子名称: | 42F3 Mut7 scFv (42F3 alpha chain, linker, 42F3 beta chain), ... | | 著者 | Adams, J.J, Kranz, D.M, Garcia, K.C. | | 登録日 | 2011-08-15 | | 公開日 | 2011-12-07 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | T cell receptor signaling is limited by docking geometry to peptide-major histocompatibility complex.
Immunity, 35, 2011
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3TJH
 | | 42F3-p3A1/H2-Ld complex | | 分子名称: | 42F3 alpha, 42F3 beta, H2-Ld SBM2, ... | | 著者 | Adams, J.J, Kruse, A, Kranz, D.M, Garcia, K.C. | | 登録日 | 2011-08-24 | | 公開日 | 2011-12-07 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | | 主引用文献 | 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 | | 分子名称: | 1,2-ETHANEDIOL, 42F3 alpha, 42F3 beta, ... | | 著者 | Adams, J.J, Kranz, D.M, Garcia, K.C. | | 登録日 | 2011-09-08 | | 公開日 | 2011-12-07 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | T cell receptor signaling is limited by docking geometry to peptide-major histocompatibility complex.
Immunity, 35, 2011
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4OYD
 | | Crystal structure of a computationally designed inhibitor of an Epstein-Barr viral Bcl-2 protein | | 分子名称: | 1,2-ETHANEDIOL, Apoptosis regulator BHRF1, Computationally designed Inhibitor | | 著者 | Shen, B, Procko, E, Baker, D, Stoddard, B. | | 登録日 | 2014-02-11 | | 公開日 | 2014-07-09 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | A computationally designed inhibitor of an epstein-barr viral bcl-2 protein induces apoptosis in infected cells.
Cell, 157, 2014
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4LXA
 | | Crystal Structure of Human Beta Secretase in Complex with Compound 11a | | 分子名称: | (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, ... | | 著者 | Rondeau, J.M, Bourgier, E. | | 登録日 | 2013-07-29 | | 公開日 | 2013-08-28 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | 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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4MS8
 | | 42F3 TCR pCPB9/H-2Ld Complex | | 分子名称: | 42F3 alpha, 42F3 beta, H-2 class I histocompatibility antigen, ... | | 著者 | Birnbaum, M.E, Adams, J.J, Garcia, K.C. | | 登録日 | 2013-09-18 | | 公開日 | 2014-09-24 | | 最終更新日 | 2018-09-26 | | 実験手法 | X-RAY DIFFRACTION (1.922 Å) | | 主引用文献 | 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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4LXK
 | | Crystal Structure of Human Beta Secretase in Complex with compound 11d | | 分子名称: | (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 | | 著者 | Rondeau, J.M, Bourgier, E. | | 登録日 | 2013-07-30 | | 公開日 | 2013-08-28 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | 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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4MXQ
 | | 42F3 TCR pCPC5/H-2Ld Complex | | 分子名称: | 42F3 alpha VmVh chimera, 42F3 beta VmVh chimera, H-2 class I histocompatibility antigen, ... | | 著者 | Birnbaum, M.E, Adams, J.J, Garcia, K.C. | | 登録日 | 2013-09-26 | | 公開日 | 2015-08-19 | | 最終更新日 | 2018-09-26 | | 実験手法 | X-RAY DIFFRACTION (2.596 Å) | | 主引用文献 | 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 | | 分子名称: | 42F3 alpha VmCh, 42F3 beta VmCh, H-2 class I histocompatibility antigen, ... | | 著者 | Birnbaum, M.E, Adams, J.J, Garcia, K.C. | | 登録日 | 2013-09-23 | | 公開日 | 2015-08-19 | | 最終更新日 | 2018-09-26 | | 実験手法 | X-RAY DIFFRACTION (3.088 Å) | | 主引用文献 | 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 | | 分子名称: | 42F3 VmCh alpha, 42F3 VmCh beta, H-2 class I histocompatibility antigen, ... | | 著者 | Birnbaum, M.E, Adams, J.J, Garcia, K.C. | | 登録日 | 2013-10-01 | | 公開日 | 2015-08-19 | | 最終更新日 | 2018-09-26 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | 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 | | 分子名称: | 42F3 alpha VmCh, 42F3 beta VmCh, H-2 class I histocompatibility antigen, ... | | 著者 | Birnbaum, M.E, Adams, J.J, Garcia, K.C. | | 登録日 | 2013-10-09 | | 公開日 | 2015-08-19 | | 最終更新日 | 2018-09-26 | | 実験手法 | X-RAY DIFFRACTION (3.059 Å) | | 主引用文献 | 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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4LXM
 | | Crystal Structure of Human Beta Secretase in Complex with compound 12a | | 分子名称: | (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 | | 著者 | Rondeau, J.M, Bourgier, E. | | 登録日 | 2013-07-30 | | 公開日 | 2013-08-28 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | 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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