3UQU
 
 | | Crystal structure of BACE1 with its inhibitor | | 分子名称: | Beta-secretase 1, CHLORIDE ION, N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-1-phenyl-4-(1H-pyrazol-1-yl)butan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide, ... | | 著者 | Chen, T.T, Chen, W.Y, Xu, Y.C. | | 登録日 | 2011-11-21 | | 公開日 | 2012-11-21 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations
to be published
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3UQR
 | | Crystal structure of BACE1 with its inhibitor | | 分子名称: | Beta-secretase 1, METHYL (2S)-1-[(2R,5S,8S,12S,13S)-2,13-DIBENZYL-12-HYDROXY-3,5-DIMETHYL-15-(3-[METHYL(METHYLSULFONYL)AMINO]-5-{[(1R)-1-PHENYLETHYL]CARBAMOYL}PHENYL)-8-(2-METHYLPROPYL)-4,7,10,15-TETRAOXO-3,6,9,14-TETRAAZAPENTADECAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE | | 著者 | Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C. | | 登録日 | 2011-11-21 | | 公開日 | 2012-11-21 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (3.056 Å) | | 主引用文献 | Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases
J.Med.Chem., 55, 2012
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3UQP
 | | Crystal structure of Bace1 with its inhibitor | | 分子名称: | Beta-secretase 1, METHYL (2R)-1-[(6S,9S,12S,13S,17S,20S,23R)-9-(3-AMINO-3-OXOPROPYL)-12,23-DIBENZYL-13-HYDROXY-2,2,8,20,22-PENTAMETHYL-17-(2-METHYLPROPYL)-4,7,10,15,18,21,24-HEPTAOXO-6-(PROPAN-2-YL)-3-OXA-5,8,11,16,19,22-HEXAAZATETRACOSAN-24-YL]PYRROLIDINE-2-CARBOXYLATE, SULFATE ION | | 著者 | Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C. | | 登録日 | 2011-11-21 | | 公開日 | 2012-11-21 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases
J.Med.Chem., 55, 2012
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3UFL
 | | Discovery of Pyrrolidine-based b-Secretase Inhibitors: Lead Advancement through Conformational Design for Maintenance of Ligand Binding Efficiency | | 分子名称: | (1R,4'S)-3,4-dihydro-2H-spiro[naphthalene-1,3'-pyrrolidin]-4'-yl[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone, Beta-secretase 1, GLYCEROL, ... | | 著者 | Allison, T, Munshi, S, Soisson, S.M. | | 登録日 | 2011-11-01 | | 公開日 | 2012-01-18 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Discovery of pyrrolidine-based beta-secretase inhibitors: Lead advancement through conformational design for maintenance of ligand binding efficiency.
Bioorg.Med.Chem.Lett., 22, 2012
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3UDY
 | | Crystal Structure of BACE with Compound 11 | | 分子名称: | 1,2-ETHANEDIOL, 3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ... | | 著者 | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | | 登録日 | 2011-10-28 | | 公開日 | 2012-04-18 | | 最終更新日 | 2018-04-04 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
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3UDR
 | | Crystal Structure of BACE with Compound 14 | | 分子名称: | 1,2-ETHANEDIOL, 1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ... | | 著者 | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | | 登録日 | 2011-10-28 | | 公開日 | 2012-04-18 | | 最終更新日 | 2018-04-04 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
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3UDQ
 | | Crystal Structure of BACE with Compound 13 | | 分子名称: | (4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1 | | 著者 | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | | 登録日 | 2011-10-28 | | 公開日 | 2012-04-18 | | 最終更新日 | 2018-04-04 | | 実験手法 | X-RAY DIFFRACTION (2.73 Å) | | 主引用文献 | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
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3UDP
 | | Crystal Structure of BACE with Compound 12 | | 分子名称: | (4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, 1,2-ETHANEDIOL, Beta-secretase 1, ... | | 著者 | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | | 登録日 | 2011-10-28 | | 公開日 | 2012-04-18 | | 最終更新日 | 2018-04-04 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
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3UDN
 | | Crystal Structure of BACE with Compound 9 | | 分子名称: | 1,2-ETHANEDIOL, 4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ... | | 著者 | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | | 登録日 | 2011-10-28 | | 公開日 | 2012-04-18 | | 最終更新日 | 2018-04-04 | | 実験手法 | X-RAY DIFFRACTION (2.193 Å) | | 主引用文献 | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
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3UDM
 | | Crystal Structure of BACE with Compound 8 | | 分子名称: | 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | | 登録日 | 2011-10-28 | | 公開日 | 2012-04-18 | | 最終更新日 | 2017-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
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3UDK
 | | Crystal Structure of BACE with Compound 6 | | 分子名称: | 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | | 登録日 | 2011-10-28 | | 公開日 | 2012-04-18 | | 最終更新日 | 2018-04-04 | | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | | 主引用文献 | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
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3UDJ
 | | Crystal Structure of BACE with Compound 5 | | 分子名称: | 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | | 登録日 | 2011-10-28 | | 公開日 | 2012-04-18 | | 最終更新日 | 2013-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
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3UDH
 | | Crystal Structure of BACE with Compound 1 | | 分子名称: | (3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one, 1,2-ETHANEDIOL, Beta-secretase 1, ... | | 著者 | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | | 登録日 | 2011-10-28 | | 公開日 | 2012-04-18 | | 最終更新日 | 2017-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
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3U6A
 | | Rational Design and Synthesis of Aminopiperazinones as Beta Secretase (BACE) Inhibitors | | 分子名称: | Beta-secretase 1, N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide, SULFATE ION | | 著者 | Spurlino, J.C, Alexander, R.S. | | 登録日 | 2011-10-12 | | 公開日 | 2011-11-09 | | 最終更新日 | 2013-09-04 | | 実験手法 | X-RAY DIFFRACTION (2.199 Å) | | 主引用文献 | Rational design and synthesis of aminopiperazinones as beta-secretase (BACE) inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3TPR
 | | Crystal structure of BACE1 complexed with an inhibitor | | 分子名称: | Beta-secretase 1, CHLORIDE ION, N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE | | 著者 | Xu, Y.C, Li, M.J, Greenblatt, H, Chen, T.T, Silman, I, Sussman, J.L. | | 登録日 | 2011-09-08 | | 公開日 | 2011-11-23 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations
Acta Crystallogr.,Sect.D, 68, 2012
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3TPP
 | | Crystal structure of BACE1 complexed with an inhibitor | | 分子名称: | Beta-secretase 1, CHLORIDE ION, N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE, ... | | 著者 | Xu, Y.C, Li, M.J, Greenblatt, H, Chen, T.T, Silman, I, Sussman, J.L. | | 登録日 | 2011-09-08 | | 公開日 | 2011-11-23 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations
Acta Crystallogr.,Sect.D, 68, 2012
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3TPL
 | | APO Structure of BACE1 | | 分子名称: | Beta-secretase 1, CHLORIDE ION, SULFATE ION | | 著者 | Xu, Y.C, Li, M.J, Greenblatt, H, Chen, T.T, Silman, I, Sussman, J.L. | | 登録日 | 2011-09-08 | | 公開日 | 2011-11-23 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations
Acta Crystallogr.,Sect.D, 68, 2012
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3TPJ
 | | APO structure of BACE1 | | 分子名称: | Beta-secretase 1, CHLORIDE ION, SULFATE ION, ... | | 著者 | Xu, Y.C, Li, M.J, Greenblatt, H, Chen, T.T, Silman, I, Sussman, J.L. | | 登録日 | 2011-09-08 | | 公開日 | 2011-11-23 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | | 主引用文献 | Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations
Acta Crystallogr.,Sect.D, 68, 2012
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3TNE
 | | The crystal structure of protease Sapp1p from Candida parapsilosis in complex with the HIV protease inhibitor ritonavir | | 分子名称: | RITONAVIR, Secreted aspartic protease | | 著者 | Dostal, J, Brynda, J, Hruskova-Heidingsfeldova, O, Pachl, P, Pichova, I, Rezacova, P. | | 登録日 | 2011-09-01 | | 公開日 | 2012-03-07 | | 最終更新日 | 2012-12-12 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | The crystal structure of protease Sapp1p from Candida parapsilosis in complex with the HIV protease inhibitor ritonavir.
J Enzyme Inhib Med Chem, 27, 2012
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3T7X
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3T7Q
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3T7P
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3T6I
 | | Endothiapepsin in complex with an azepin derivative | | 分子名称: | (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium, (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium, 4-bromobenzoic acid, ... | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2011-07-28 | | 公開日 | 2012-08-01 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | | 主引用文献 | Endothiapepsin in complex with an azepin derivative
To be Published
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3SKG
 | | Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-(1,2,3,4-tetrahydro-3-isoquinolinyl)ethyl)-4-phenylbutanamide | | 分子名称: | (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide, Beta-secretase 1 | | 著者 | Muckelbauer, J.K. | | 登録日 | 2011-06-22 | | 公開日 | 2011-09-07 | | 最終更新日 | 2012-12-05 | | 実験手法 | X-RAY DIFFRACTION (2.88 Å) | | 主引用文献 | Synthesis and in vivo evaluation of cyclic diaminopropane BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3SKF
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