4D83
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![BU of 4d83 by Molmil](/molmil-images/mine/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
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![BU of 1my3 by Molmil](/molmil-images/mine/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
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![BU of 1my4 by Molmil](/molmil-images/mine/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
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![BU of 3nax by Molmil](/molmil-images/mine/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
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![BU of 4s0h by Molmil](/molmil-images/mine/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
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![BU of 3veu by Molmil](/molmil-images/mine/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
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![BU of 3vf3 by Molmil](/molmil-images/mine/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
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![BU of 3vg1 by Molmil](/molmil-images/mine/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
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![BU of 3tfk by Molmil](/molmil-images/mine/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
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![BU of 3tf7 by Molmil](/molmil-images/mine/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
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![BU of 3tjh by Molmil](/molmil-images/mine/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
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![BU of 3tpu by Molmil](/molmil-images/mine/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
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![BU of 4oyd by Molmil](/molmil-images/mine/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
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![BU of 4lxa by Molmil](/molmil-images/mine/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
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![BU of 4ms8 by Molmil](/molmil-images/mine/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
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![BU of 4lxk by Molmil](/molmil-images/mine/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
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![BU of 4mxq by Molmil](/molmil-images/mine/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
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![BU of 4mvb by Molmil](/molmil-images/mine/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
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![BU of 4n0c by Molmil](/molmil-images/mine/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
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![BU of 4n5e by Molmil](/molmil-images/mine/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
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![BU of 4lxm by Molmil](/molmil-images/mine/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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