PDB: 1514 件ウェブページステータス検索Chemie searchBIRD

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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
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
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
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
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
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
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
3URJ	Type IV native endothiapepsin 分子名称: Endothiapepsin, SULFATE ION 著者 Bailey, D, Cooper, J.B. 登録日 2011-11-22 公開日 2012-04-04 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 An analysis of subdomain orientation, conformational change and disorder in relation to crystal packing of aspartic proteinases. Acta Crystallogr.,Sect.D, 68, 2012
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
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
3UQX	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-4-{4-[(1S)-1-hydroxyethyl]-1H-1,2,3-triazol-1-yl}-1-phenylbutan-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
3URI	Endothiapepsin-DB5 complex. 分子名称: DB5 peptide, Endothiapepsin 著者 Bailey, D, Sanz-Aparicio, J, Albert, A, Cooper, J.B. 登録日 2011-11-22 公開日 2012-04-18 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 An analysis of subdomain orientation, conformational change and disorder in relation to crystal packing of aspartic proteinases. Acta Crystallogr.,Sect.D, 68, 2012
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
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
1WKR	Crystal structure of aspartic proteinase from Irpex lacteus 分子名称: Polyporopepsin, SULFATE ION, pepstatin 著者 Fujimoto, Z, Fujii, Y, Kaneko, S, Kobayashi, H, Mizuno, H. 登録日 2004-06-02 公開日 2004-09-07 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.3 Å) 主引用文献 Crystal Structure of Aspartic Proteinase from Irpex lacteus in Complex with Inhibitor Pepstatin J.Mol.Biol., 341, 2004
1XE6	Structure of plasmepsin II in complex of an pepstatin analogue 分子名称: 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDROXY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BUTYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMINO]-PENTANOIC ACID, Plasmepsin 2 著者 Prade, L. 登録日 2004-09-09 公開日 2005-08-23 最終更新日 2012-12-12 実験手法 X-RAY DIFFRACTION (2.8 Å) 主引用文献 Structure of plasmepsin II in complex of an pepstatin analogue To be published
1XDH	Structure of plasmepsin II in complex with pepstatin A 分子名称: Pepstatin, Plasmepsin 2 著者 Prade, L. 登録日 2004-09-06 公開日 2005-08-23 最終更新日 2013-02-27 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Structure of plasmepsin II in complex with pepstatin A To be published
1XE5	Structure of plasmepsin II in complex of an pepstatin analogue 分子名称: 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDROXY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BUTYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMINO]-PENTANOIC ACID METHYL ESTER, Plasmepsin 2 著者 Prade, L. 登録日 2004-09-09 公開日 2005-08-23 最終更新日 2012-12-12 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 Structure of plasmepsin II in complex of an pepstatin analogue To be published
1ZAP	SECRETED ASPARTIC PROTEASE FROM C. ALBICANS 分子名称: N-ethyl-N-[(4-methylpiperazin-1-yl)carbonyl]-D-phenylalanyl-N-[(1S,2S,4R)-4-(butylcarbamoyl)-1-(cyclohexylmethyl)-2-hydroxy-5-methylhexyl]-L-norleucinamide, SECRETED ASPARTIC PROTEINASE, ZINC ION 著者 Abad-Zapatero, C, Muchmore, S.W. 登録日 1996-01-16 公開日 1997-04-21 最終更新日 2012-01-18 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 Structure of a secreted aspartic protease from C. albicans complexed with a potent inhibitor: implications for the design of antifungal agents. Protein Sci., 5, 1996
1XN2	New substrate binding pockets for beta-secretase. 分子名称: Beta-secretase 1, OM03-4 著者 Turner III, R.T, Hong, L, Koelsch, G, Ghosh, A.K, Tang, J. 登録日 2004-10-04 公開日 2005-03-22 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Structural locations and functional roles of new subsites S5, S6, and S7 in memapsin 2 (beta-secretase). Biochemistry, 44, 2005
1YM2	Crystal structure of human beta secretase complexed with NVP-AUR200 分子名称: Beta-secretase 1, NVP-AUR200 INHIBITOR 著者 Hanessian, S, Yun, H, Hou, Y, Yang, G, Bayrakdarian, M, Therrien, E, Moitessier, N, Roggo, S, Veenstra, S. 登録日 2005-01-20 公開日 2006-01-17 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (2.05 Å) 主引用文献 Structure-based design, synthesis, and memapsin 2 (BACE) inhibitory activity of carbocyclic and heterocyclic peptidomimetics J.Med.Chem., 48, 2005
1YG9	The structure of mutant (N93Q) of bla g 2 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Aspartic protease Bla g 2, ... 著者 Li, M, Gustchina, A, Wuenschmann, S, Pomes, A, Wlodawer, A. 登録日 2005-01-04 公開日 2005-03-22 最終更新日 2021-10-20 実験手法 X-RAY DIFFRACTION (1.3 Å) 主引用文献 Crystal structure of cockroach allergen Bla g 2, an unusual zinc binding aspartic protease with a novel mode of self-inhibition. J.Mol.Biol., 348, 2005
1XN3	Crystal structure of Beta-secretase bound to a long inhibitor with additional upstream residues. 分子名称: Beta-secretase 1, Peptidic inhibitor 著者 Turner III, R.T, Hong, L, Koelsch, G, Ghosh, A.K, Tang, J. 登録日 2004-10-04 公開日 2005-03-22 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Structural locations and functional roles of new subsites S5, S6, and S7 in memapsin 2 (beta-secretase). Biochemistry, 44, 2005
1XS7	Crystal Structure of a cycloamide-urethane-derived novel inhibitor bound to human brain memapsin 2 (beta-secretase). 分子名称: Beta-secretase 1, N-[(4S,5S,7R)-8-({(S)-1-[(BENZYLAMINO)OXOMETHYL]-2-METHYLPROPYL}AMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXO-OCT-4-YL]-(4S,7S)-4 -ISOPROPYL-2,5,9-TRIOXO-1-OXA-3,6,10-TRIAZACYCLOHEXADECANE-7-CARBOXAMIDE 著者 Ghosh, A, Devasamudram, T, Hong, L, DeZutter, C, Xu, X, Weerasena, V, Koelsch, G, Bilcer, G, Tang, J. 登録日 2004-10-18 公開日 2004-12-21 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (2.8 Å) 主引用文献 Structure-based design of cycloamide-urethane-derived novel inhibitors of human brain memapsin 2 (beta-secretase). Bioorg.Med.Chem.Lett., 15, 2005
1YM4	Crystal structure of human beta secretase complexed with NVP-AMK640 分子名称: Beta-secretase 1, NVP-AMK640 INHIBITOR 著者 Hanessian, S, Yun, H, Hou, Y, Yang, G, Bayrakdarian, M, Therrien, E, Moitessier, N, Roggo, S, Veenstra, S. 登録日 2005-01-20 公開日 2006-01-17 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (2.25 Å) 主引用文献 Structure-based design, synthesis, and memapsin 2 (BACE) inhibitory activity of carbocyclic and heterocyclic peptidomimetics J.Med.Chem., 48, 2005

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