5XSU
 
 | | novel orally efficacious inhibitors complexed with PARP1 | | 分子名称: | 6-fluoranyl-2-(4,5,6,7-tetrahydrofuro[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | | 著者 | Liu, Q, Xu, Y. | | 登録日 | 2017-06-15 | | 公開日 | 2018-04-25 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Design and synthesis of 2-(4,5,6,7-tetrahydrothienopyridin-2-yl)-benzoimidazole carboxamides as novel orally efficacious Poly(ADP-ribose)polymerase (PARP) inhibitors
Eur J Med Chem, 145, 2018
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5AMF
 | | Crystal structure of the bromodomain of human surface epitope engineered BRD1A in complex with 3D Consortium fragment Ethyl 4,5,6,7- tetrahydro-1H-indazole-5-carboxylate (SGC - Diamond I04-1 fragment screening) | | 分子名称: | BROMODOMAIN-CONTAINING PROTEIN 1, ETHYL (5R)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE-5-CARBOXYLATE, SODIUM ION | | 著者 | Pearce, N.M, Fairhead, M, Strain-Damerell, C, Talon, R, Wright, N, Ng, J.T, Bradley, A, Cox, O, Bowkett, D, Collins, P, Brandao-Neto, J, Douangamath, A, Krojer, T, Burgess-Brown, N, Brennan, P, Arrowsmith, C.H, Edwards, E, Bountra, C, von Delft, F. | | 登録日 | 2015-03-10 | | 公開日 | 2015-03-18 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Crystal Structure of the Bromodomain of Human Surface Epitope Engineered Brd1A in Complex with 3D Consortium Fragment Ethyl 4,5,6,7-Tetrahydro-1H-Indazole-5-Carboxylate
To be Published
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3V3N
 | | Crystal structure of TetX2 T280A: an adaptive mutant in complex with minocycline | | 分子名称: | (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- CARBOXAMIDE, FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION, ... | | 著者 | Walkiewicz, K, Shamoo, Y. | | 登録日 | 2011-12-13 | | 公開日 | 2013-01-02 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.703 Å) | | 主引用文献 | Crystal structure of TetX2 T280A: an adaptive mutant in complex with minocycline
To be Published
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5SUW
 | | Crystal Structure of ToxT from Vibrio Cholerae O395 bound to 3-(8-Methyl-1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[(1R)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid, TCP pilus virulence regulatory protein | | 著者 | Kull, F.J, Kelley, A.R. | | 登録日 | 2016-08-04 | | 公開日 | 2017-04-12 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Crystal Structure of ToxT from Vibrio Cholerae O395 bound to 3-(8-Methyl-1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid
To Be Published
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6CCK
 | | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile | | 分子名称: | (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | 著者 | Mamo, M, Appleton, B.A. | | 登録日 | 2018-02-07 | | 公開日 | 2018-03-14 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | | 主引用文献 | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria.
J. Med. Chem., 61, 2018
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6H10
 | | Crystal Structure of KDM4D with tetrazolylhydrazide ligand NR073 | | 分子名称: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | 著者 | Malecki, P.H, Weiss, M.S, Heinemann, U, Link, A. | | 登録日 | 2018-07-10 | | 公開日 | 2020-01-29 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.104 Å) | | 主引用文献 | Crystal Structure of KDM4D with tetrazolylhydrazide ligand NR073
To be published
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6CCN
 | | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-2,4-dihydroxy-N-(2-(4-hydroxy-1H-benzo[d]imidazol-2-yl)ethyl)-3,3-dimethylbutanamide | | 分子名称: | (2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide, Phosphopantetheine adenylyltransferase, SULFATE ION | | 著者 | Mamo, M, Appleton, B.A. | | 登録日 | 2018-02-07 | | 公開日 | 2018-03-14 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria.
J. Med. Chem., 61, 2018
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6CCL
 | | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 1-benzyl-1H-imidazo[4,5-b]pyridine | | 分子名称: | 1-benzyl-1H-imidazo[4,5-b]pyridine, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | | 著者 | Mamo, M, Appleton, B.A. | | 登録日 | 2018-02-07 | | 公開日 | 2018-03-14 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria.
J. Med. Chem., 61, 2018
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5UWF
 | | Crystal structure of human PDE10A in complex with inhibitor 16d | | 分子名称: | 9-[(1S)-2,2-difluorocyclopropane-1-carbonyl]-6-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one, MAGNESIUM ION, ZINC ION, ... | | 著者 | Xu, R, Cedervall, E.P, Sridhar, V, Barker, R, Aertgeerts, K. | | 登録日 | 2017-02-21 | | 公開日 | 2017-04-26 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Discovery of Selective Phosphodiesterase 1 Inhibitors with Memory Enhancing Properties.
J. Med. Chem., 60, 2017
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3QNA
 | | Crystal structure of a 6-pyruvoyltetrahydropterin synthase homologue from Esherichia coli complexed sepiapterin | | 分子名称: | 6-carboxy-5,6,7,8-tetrahydropterin synthase, BIOPTERIN, ZINC ION | | 著者 | Seo, K.H, Zhuang, N.N, Lee, K.H. | | 登録日 | 2011-02-08 | | 公開日 | 2011-12-07 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structural basis of a novel activity of bacterial 6-pyruvoyltetrahydropterin synthase homologues distinct from mammalian 6-pyruvoyltetrahydropterin synthase activity.
Acta Crystallogr.,Sect.D, 70, 2014
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6ZOP
 | | Structure of the cysteine-rich domain of PiggyMac, a domesticated PiggyBac transposase involved in programmed genome rearrangements | | 分子名称: | DDE_Tnp_1_7 domain-containing protein, ZINC ION | | 著者 | Bessa, L, Guerineau, M, Moriau, S, Lescop, E, Bontems, F, Mathy, N, Guittet, E, Bischerour, J, Betermier, M, Morellet, N. | | 登録日 | 2020-07-07 | | 公開日 | 2021-06-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | SOLUTION NMR | | 主引用文献 | The unusual structure of the PiggyMac cysteine-rich domain reveals zinc finger diversity in PiggyBac-related transposases.
Mob DNA, 12, 2021
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3W1P
 | | Crystal structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with 5-ethenyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid | | 分子名称: | 5-ethenyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, COBALT HEXAMMINE(III), Dihydroorotate dehydrogenase (fumarate), ... | | 著者 | Inaoka, D.K, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Shiba, T, Sakamoto, K, Suzuki, S, Balogun, E.O, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | | 登録日 | 2012-11-19 | | 公開日 | 2013-11-20 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Crystal structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with 5-ethenyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
To be Published
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4Q4C
 | | Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with ADP and synthetic 1,5-(PP)2-IP4 (1,5-IP8) | | 分子名称: | (1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)], ADENOSINE-5'-DIPHOSPHATE, Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2, ... | | 著者 | Wang, H, Shears, S.B. | | 登録日 | 2014-04-14 | | 公開日 | 2014-08-06 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Synthesis of Densely Phosphorylated Bis-1,5-Diphospho-myo-Inositol Tetrakisphosphate and its Enantiomer by Bidirectional P-Anhydride Formation.
Angew.Chem.Int.Ed.Engl., 53, 2014
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3VPR
 | | Crystal Structure of a TetR Family Transcriptional Regulator PfmR from Thermus thermophilus HB8 | | 分子名称: | Transcriptional regulator, TetR family | | 著者 | Agari, Y, Sakamoto, K, Kuramitsu, S, Shinkai, A. | | 登録日 | 2012-03-12 | | 公開日 | 2012-07-11 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Transcriptional repression mediated by a TetR family protein, PfmR, from Thermus thermophilus HB8
J.Bacteriol., 2012
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3D0B
 | | Crystal Structure of Benzamide Tetrahydro-4H-carbazol-4-one bound to Hsp90 | | 分子名称: | 2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide, Heat shock protein HSP 90-alpha | | 著者 | Barta, T.E, Veal, J.M, Huang, K.H, Hall, S.H. | | 登録日 | 2008-05-01 | | 公開日 | 2008-06-17 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | Discovery of benzamide tetrahydro-4H-carbazol-4-ones as novel small molecule inhibitors of Hsp90
BIOORG.MED.CHEM.LETT., 18, 2008
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5FQT
 | | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 4. | | 分子名称: | (E)-3-[4-(6-hydroxy-2-isobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid, ESTROGEN RECEPTOR ALPHA | | 著者 | Scott, J.S, Bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | | 登録日 | 2015-12-14 | | 公開日 | 2016-02-10 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
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4QJK
 | | Crystal structure of M. tuberculosis phosphopantetheinyl transferase PptT | | 分子名称: | COENZYME A, Phosphopantetheinyl transferase PptT, SULFATE ION | | 著者 | Noel, J.P, Burkart, M.D, Vickery, C.R. | | 登録日 | 2014-06-04 | | 公開日 | 2014-07-16 | | 最終更新日 | 2017-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Structure, biochemistry, and inhibition of essential 4'-phosphopantetheinyl transferases from two species of mycobacteria.
Acs Chem.Biol., 9, 2014
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4QJL
 | | Crystal structure of M. ulcerans phosphopantetheinyl transferase MuPPT | | 分子名称: | COENZYME A, MAGNESIUM ION, Phosphopantetheinyl transferase, ... | | 著者 | Noel, J.P, Burkart, M.D, Vickery, C.R. | | 登録日 | 2014-06-04 | | 公開日 | 2014-07-16 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Structure, biochemistry, and inhibition of essential 4'-phosphopantetheinyl transferases from two species of mycobacteria.
Acs Chem.Biol., 9, 2014
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6F5S
 | | Crystal Structure of KDM4D with tetrazole ligand GF049 | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysine-specific demethylase 4D, ... | | 著者 | Malecki, P.H, Link, A, Weiss, M.S, Heinemann, U. | | 登録日 | 2017-12-02 | | 公開日 | 2018-12-12 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Crystal Structure of KDM4D with tetrazole ligand GF049
To be published
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6MFV
 | | Crystal structure of the Signal Transduction ATPase with Numerous Domains (STAND) protein with a tetratricopeptide repeat sensor PH0952 from Pyrococcus horikoshii | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, tetratricopeptide repeat sensor PH0952 | | 著者 | Lisa, M.N, Alzari, P.M, Haouz, A, Danot, O. | | 登録日 | 2018-09-12 | | 公開日 | 2019-02-20 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (3.4 Å) | | 主引用文献 | Double autoinhibition mechanism of signal transduction ATPases with numerous domains (STAND) with a tetratricopeptide repeat sensor.
Nucleic Acids Res., 47, 2019
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5FQP
 | | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 1. | | 分子名称: | (E)-3-[4-[(1R,3R)-6-hydroxy-2-isobutyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid, ESTROGEN RECEPTOR ALPHA | | 著者 | Scott, J.S, Bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | | 登録日 | 2015-12-14 | | 公開日 | 2016-02-10 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
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6GAE
 | | BACTERIORHODOPSIN, 560 FS STATE, REAL-SPACE REFINED AGAINST 15% EXTRAPOLATED STRUCTURE FACTORS | | 分子名称: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | | 著者 | Nass Kovacs, G, Colletier, J.-P, Gruenbein, M.L, Stensitzki, T, Batyuk, A, Carbajo, S, Doak, R.B, Ehrenberg, D, Foucar, L, Gasper, R, Gorel, A, Hilpert, M, Kloos, M, Koglin, J, Reinstein, J, Roome, C.M, Schlesinger, R, Seaberg, M, Shoeman, R.L, Stricker, M, Boutet, S, Haacke, S, Heberle, J, Domratcheva, T, Schlichting, I. | | 登録日 | 2018-04-11 | | 公開日 | 2019-04-24 | | 最終更新日 | 2019-07-31 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Three-dimensional view of ultrafast dynamics in photoexcited bacteriorhodopsin.
Nat Commun, 10, 2019
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5FQS
 | | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 3. | | 分子名称: | (E)-3-[4-(6-HYDROXY-2-ISOBUTYL-1-METHYL-3,4-DIHYDROISOQUINOLIN-1-YL)PHENYL]PROP-2-ENOIC ACID, ESTROGEN RECEPTOR | | 著者 | Scott, J.S, Bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | | 登録日 | 2015-12-14 | | 公開日 | 2016-02-10 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
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6GAA
 | | BACTERIORHODOPSIN, 430 FS STATE, REAL-SPACE REFINED AGAINST 15% EXTRAPOLATED STRUCTURE FACTORS | | 分子名称: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | | 著者 | Nass Kovacs, G, Colletier, J.-P, Gruenbein, M.L, Stensitzki, T, Batyuk, A, Carbajo, S, Doak, R.B, Ehrenberg, D, Foucar, L, Gasper, R, Gorel, A, Hilpert, M, Kloos, M, Koglin, J, Reinstein, J, Roome, C.M, Schlesinger, R, Seaberg, M, Shoeman, R.L, Stricker, M, Boutet, S, Haacke, S, Heberle, J, Domratcheva, T, Schlichting, I. | | 登録日 | 2018-04-11 | | 公開日 | 2019-04-24 | | 最終更新日 | 2019-07-31 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Three-dimensional view of ultrafast dynamics in photoexcited bacteriorhodopsin.
Nat Commun, 10, 2019
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6GA1
 | | Bacteriorhodopsin, dark state, cell 1 | | 分子名称: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | | 著者 | Nass Kovacs, G, Colletier, J.-P, Gruenbein, M.L, Stensitzki, T, Batyuk, A, Carbajo, S, Doak, R.B, Ehrenberg, D, Foucar, L, Gasper, R, Gorel, A, Hilpert, M, Kloos, M, Koglin, J, Reinstein, J, Roome, C.M, Schlesinger, R, Seaberg, M, Shoeman, R.L, Stricker, M, Boutet, S, Haacke, S, Heberle, J, Domratcheva, T, Barends, T.R.M, Schlichting, I. | | 登録日 | 2018-04-11 | | 公開日 | 2019-04-24 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Three-dimensional view of ultrafast dynamics in photoexcited bacteriorhodopsin.
Nat Commun, 10, 2019
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