2VJ6
 
 | | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl)benzamide | | 分子名称: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide | | 著者 | Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G. | | 登録日 | 2007-12-06 | | 公開日 | 2008-01-29 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character.
Bioorg.Med.Chem.Lett., 18, 2008
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5IM5
 | | Crystal structure of designed two-component self-assembling icosahedral cage I53-40 | | 分子名称: | Designed Keto-hydroxyglutarate-aldolase/keto-deoxy-phosphogluconate aldolase, Designed Riboflavin synthase | | 著者 | Liu, Y.A, Cascio, D, Sawaya, M.R, Bale, J.B, Collazo, M.J, Thomas, C, Sheffler, W, King, N.P, Baker, D, Yeates, T.O. | | 登録日 | 2016-03-05 | | 公開日 | 2016-07-27 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (3.699 Å) | | 主引用文献 | Accurate design of megadalton-scale two-component icosahedral protein complexes.
Science, 353, 2016
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8G9J
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8G9K
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8GA6
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8GA7
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8CO1
 | | Type II Secretion System | | 分子名称: | IPT/TIG domain-containing protein, Lipoprotein, Probable type IV piliation system protein DR_0774 | | 著者 | Farci, D, Piano, D. | | 登録日 | 2023-02-26 | | 公開日 | 2024-04-10 | | 最終更新日 | 2025-07-09 | | 実験手法 | ELECTRON MICROSCOPY (2.56 Å) | | 主引用文献 | Structural characterization and functional insights into the type II secretion system of the poly-extremophile Deinococcus radiodurans.
J.Biol.Chem., 300, 2024
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6PUY
 | | Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ426 (compound 4d) | | 分子名称: | 4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-6-(6-hydroxyhexyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide, Chimeric Sso7d and HIV-1 integrase, MAGNESIUM ION, ... | | 著者 | Lyumkis, D, Jozwik, I.K, Passos, D. | | 登録日 | 2019-07-18 | | 公開日 | 2020-02-12 | | 最終更新日 | 2024-03-20 | | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | | 主引用文献 | Structural basis for strand-transfer inhibitor binding to HIV intasomes.
Science, 367, 2020
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2X5O
 | | Discovery of Novel 5-Benzylidenerhodanine- and 5-Benzylidene- thiazolidine-2,4-dione Inhibitors of MurD Ligase | | 分子名称: | AZIDE ION, CHLORIDE ION, N-({3-[({4-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]PHENYL}AMINO)METHYL]PHENYL}CARBONYL)-D-GLUTAMIC ACID, ... | | 著者 | Zidar, N, Tomasic, T, Sink, R, Rupnik, V, Kovac, A, Turk, S, Contreras-Martel, C, Dessen, A, Blanot, D, Gobec, S, Zega, A, Peterlin-Masic, L, Kikelja, D. | | 登録日 | 2010-02-10 | | 公開日 | 2010-09-15 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | | 主引用文献 | Discovery of novel 5-benzylidenerhodanine and 5-benzylidenethiazolidine-2,4-dione inhibitors of MurD ligase.
J. Med. Chem., 53, 2010
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2WPA
 | | Optimisation of 6,6-Dimethyl Pyrrolo 3,4-c pyrazoles: Identification of PHA-793887, a Potent CDK Inhibitor Suitable for Intravenous Dosing | | 分子名称: | CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, N-{6,6-DIMETHYL-5-[(1-METHYLPIPERIDIN-4-YL)CARBONYL]-1,4,5,6-TETRAHYDROPYRROLO[3,4-C]PYRAZOL-3-YL}-3-METHYLBUTANAMIDE, ... | | 著者 | Brasca, M.G, Albanese, C, Alzani, R, Amici, R, Avanzi, N, Ballinari, D, Bischoff, J, Borghi, D, Casale, E, Croci, V, Fiorentini, F, Isacchi, A, Mercurio, C, Nesi, M, Orsini, P, Pastori, W, Pesenti, E, Pevarello, P, Roussel, P, Varasi, M, Volpi, D, Vulpetti, A, Ciomei, M. | | 登録日 | 2009-08-03 | | 公開日 | 2010-02-23 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | | 主引用文献 | Optimization of 6,6-Dimethyl Pyrrolo[3,4-C]Pyrazoles: Identification of Pha-793887, a Potent Cdk Inhibitor Suitable for Intravenous Dosing.
Bioorg.Med.Chem., 18, 2010
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8TBH
 | | Tricomplex of RMC-7977, KRAS G12R, and CypA | | 分子名称: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ... | | 著者 | Bar Ziv, T, Zhang, D, Tomlinson, A.C.A, Knox, J.E, Yano, J.K. | | 登録日 | 2023-06-28 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
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6NB3
 | | MERS-CoV complex with human neutralizing LCA60 antibody Fab fragment (state 1) | | 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, LCA60 heavy chain, ... | | 著者 | Walls, A.C, Xiong, X, Park, Y.J, Tortorici, M.A, Snijder, S, Quispe, J, Cameroni, E, Gopal, R, Mian, D, Lanzavecchia, A, Zambon, M, Rey, F.A, Corti, D, Veesler, D, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | 登録日 | 2018-12-06 | | 公開日 | 2019-02-06 | | 最終更新日 | 2024-11-13 | | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | | 主引用文献 | Unexpected Receptor Functional Mimicry Elucidates Activation of Coronavirus Fusion.
Cell, 176, 2019
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2Y66
 | | New 5-Benzylidenethiazolidine-4-one Inhibitors of Bacterial MurD Ligase: Design, Synthesis, Crystal Structures, and Biological Evaluation | | 分子名称: | (2R)-2-[[3-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]carbonylamino]pentanedioic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Zidar, N, Tomasic, T, Sink, R, Kovac, A, Patin, D, Blanot, D, Contreras-Martel, C, Dessen, A, Muller-Premru, M, Zega, A, Gobec, S, Peterlin-Masic, L, Kikelj, D. | | 登録日 | 2011-01-20 | | 公開日 | 2011-10-19 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | New 5-Benzylidenethiazolidin-4-One Inhibitors of Bacterial Murd Ligase: Design, Synthesis, Crystal Structures, and Biological Evaluation.
Eur.J.Med.Chem, 46, 2011
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6NUI
 | | Human Guanylate Kinase | | 分子名称: | Guanylate kinase | | 著者 | Sabo, T.M, Khan, N, Ban, D, Trigo-Mourino, P, Carneiro, M.G, Trent, J.O, Konrad, M, Lee, D. | | 登録日 | 2019-02-01 | | 公開日 | 2019-06-26 | | 最終更新日 | 2024-05-01 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Solution structure and functional investigation of human guanylate kinase reveals allosteric networking and a crucial role for the enzyme in cancer.
J.Biol.Chem., 294, 2019
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5IM4
 | | Crystal structure of designed two-component self-assembling icosahedral cage I52-32 | | 分子名称: | 6,7-dimethyl-8-ribityllumazine synthase, Phosphotransferase system, mannose/fructose-specific component IIA | | 著者 | Liu, Y.A, Cascio, D, Sawaya, M.R, Bale, J.B, Collazo, M.J, Thomas, C, Sheffler, W, King, N.P, Baker, D, Yeates, T.O. | | 登録日 | 2016-03-05 | | 公開日 | 2016-07-27 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | | 主引用文献 | Accurate design of megadalton-scale two-component icosahedral protein complexes.
Science, 353, 2016
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5IM6
 | | Crystal structure of designed two-component self-assembling icosahedral cage I32-28 | | 分子名称: | Designed self-assembling icosahedral cage I32-28 dimeric subunit, Designed self-assembling icosahedral cage I32-28 trimeric subunit | | 著者 | Liu, Y.A, Cascio, D, Sawaya, M.R, Bale, J.B, Collazo, M.J, Thomas, C, Sheffler, W, King, N.P, Baker, D, Yeates, T.O. | | 登録日 | 2016-03-05 | | 公開日 | 2016-07-27 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (5.588 Å) | | 主引用文献 | Accurate design of megadalton-scale two-component icosahedral protein complexes.
Science, 353, 2016
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6PUT
 | | Structure of HIV cleaved synaptic complex (CSC) intasome bound with calcium | | 分子名称: | CALCIUM ION, Chimeric Sso7d and HIV-1 integrase, ZINC ION, ... | | 著者 | Lyumkis, D, Jozwik, I.K, Passos, D. | | 登録日 | 2019-07-18 | | 公開日 | 2020-02-12 | | 最終更新日 | 2024-03-20 | | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | | 主引用文献 | Structural basis for strand-transfer inhibitor binding to HIV intasomes.
Science, 367, 2020
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6APS
 | | Trypanosoma brucei hypoxanthine guanine phosphoribosyltransferase in complex with [(2-((Guanine-9H-yl)methyl)propane-1,3 diyl)bis(oxy)]bis(methylene))diphosphonic acid | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, Hypoxanthine-guanine phosphoribosyltransferase, ... | | 著者 | Teran, D, Guddat, L.W. | | 登録日 | 2017-08-17 | | 公開日 | 2018-03-14 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.762 Å) | | 主引用文献 | Evaluation of the Trypanosoma brucei 6-oxopurine salvage pathway as a potential target for drug discovery.
PLoS Negl Trop Dis, 12, 2018
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5HO8
 | | DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS | | 分子名称: | 3-phosphoinositide-dependent protein kinase 1, 4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine, SULFATE ION | | 著者 | Wucherer-Plietker, M, Esdar, C, Knoechel, T, Hillertz, P, Heinrich, T, Buchstaller, H.P, Greiner, H, Dorsch, D, Calderini, M, Bruge, D, Mueller, T.J.J, Graedler, U. | | 登録日 | 2016-01-19 | | 公開日 | 2016-06-08 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Discovery of novel 7-azaindoles as PDK1 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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6APV
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8FYL
 | | Vilazodone-bound serotonin 1A (5-HT1A) receptor-Gi1 protein complex | | 分子名称: | 5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide, CHOLESTEROL HEMISUCCINATE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | 著者 | Warren, A.L, Zilberg, G, Capper, M.J, Wacker, D. | | 登録日 | 2023-01-26 | | 公開日 | 2024-05-15 | | 最終更新日 | 2024-10-23 | | 実験手法 | ELECTRON MICROSCOPY (2.94 Å) | | 主引用文献 | Structural pharmacology and therapeutic potential of 5-methoxytryptamines.
Nature, 630, 2024
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8FYE
 | | 4-F, 5-MeO-PyrT-bound serotonin 1A (5-HT1A) receptor-Gi1 protein complex | | 分子名称: | 4-fluoro-5-methoxy-3-[2-(pyrrolidin-1-yl)ethyl]-1H-indole, CHOLESTEROL HEMISUCCINATE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | 著者 | Warren, A.L, Zilberg, G, Capper, M.J, Wacker, D. | | 登録日 | 2023-01-26 | | 公開日 | 2024-05-15 | | 最終更新日 | 2024-10-23 | | 実験手法 | ELECTRON MICROSCOPY (2.85 Å) | | 主引用文献 | Structural pharmacology and therapeutic potential of 5-methoxytryptamines.
Nature, 630, 2024
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8FY8
 | | 5-MeO-DMT-bound serotonin 1A (5-HT1A) receptor-Gi1 protein complex | | 分子名称: | 2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethan-1-amine, CHOLESTEROL HEMISUCCINATE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | 著者 | Warren, A.L, Zilberg, G, Capper, M.J, Wacker, D. | | 登録日 | 2023-01-25 | | 公開日 | 2024-05-15 | | 最終更新日 | 2024-10-30 | | 実験手法 | ELECTRON MICROSCOPY (2.79 Å) | | 主引用文献 | Structural pharmacology and therapeutic potential of 5-methoxytryptamines.
Nature, 630, 2024
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8FYT
 | | LSD-bound serotonin 1A (5-HT1A) receptor-Gi1 protein complex | | 分子名称: | (8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide, CHOLESTEROL HEMISUCCINATE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | 著者 | Warren, A.L, Zilberg, G, Capper, M.J, Wacker, D. | | 登録日 | 2023-01-26 | | 公開日 | 2024-05-15 | | 最終更新日 | 2024-10-16 | | 実験手法 | ELECTRON MICROSCOPY (2.64 Å) | | 主引用文献 | Structural pharmacology and therapeutic potential of 5-methoxytryptamines.
Nature, 630, 2024
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8FYX
 | | Buspirone-bound serotonin 1A (5-HT1A) receptor-Gi1 protein complex | | 分子名称: | Buspirone, CHOLESTEROL HEMISUCCINATE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | 著者 | Warren, A.L, Zilberg, G, Capper, M.J, Wacker, D. | | 登録日 | 2023-01-26 | | 公開日 | 2024-05-15 | | 最終更新日 | 2024-11-06 | | 実験手法 | ELECTRON MICROSCOPY (2.62 Å) | | 主引用文献 | Structural pharmacology and therapeutic potential of 5-methoxytryptamines.
Nature, 630, 2024
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