7D5U
| BACE2 xaperone complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1-yn-1-yl)-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | 分子名称: | Beta-secretase 2, N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide, xaperone | 著者 | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | 登録日 | 2020-09-28 | 公開日 | 2021-03-31 | 最終更新日 | 2021-04-07 | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | 主引用文献 | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2. J.Med.Chem., 64, 2021
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6JSZ
| BACE2 xaperone complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | 分子名称: | Beta-secretase 2, CHLORIDE ION, N-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide, ... | 著者 | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | 登録日 | 2019-04-08 | 公開日 | 2019-08-28 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | 主引用文献 | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2. J.Med.Chem., 62, 2019
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6JSN
| Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | 分子名称: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | 著者 | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | 登録日 | 2019-04-08 | 公開日 | 2019-08-28 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2. J.Med.Chem., 62, 2019
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3NXR
| Perferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | 分子名称: | 5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Cody, V. | 登録日 | 2010-07-14 | 公開日 | 2010-12-01 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase. Acta Crystallogr.,Sect.D, 66, 2010
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3NXX
| Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro-2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | 分子名称: | 5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Cody, V. | 登録日 | 2010-07-14 | 公開日 | 2010-12-15 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase. Acta Crystallogr.,Sect.D, 66, 2010
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3NXO
| Perferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | 分子名称: | 5-[(1Z)-2-(2-methoxyphenyl)-3-methylbut-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Cody, V. | 登録日 | 2010-07-14 | 公開日 | 2010-12-01 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase. Acta Crystallogr.,Sect.D, 66, 2010
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3NXV
| Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | 分子名称: | 5-[(1E)-2-(2-methoxyphenyl)hex-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Cody, V. | 登録日 | 2010-07-14 | 公開日 | 2010-12-01 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase. Acta Crystallogr.,Sect.D, 66, 2010
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3NXY
| Preferential Selection of Isomer Binding from Chiral Mixtures: Alernate Binding Modes Observed fro the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | 分子名称: | 5-[(1E,3R)-2-(2-methoxyphenyl)-3-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Cody, V. | 登録日 | 2010-07-14 | 公開日 | 2010-12-15 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase. Acta Crystallogr.,Sect.D, 66, 2010
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8GDI
| X-ray crystal structure of CYP124A1 from Mycobacterium Marinum in complex with 7-ketocholesterol | 分子名称: | (3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one, Cytochrome P450 124A1, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Ghith, A, Bruning, J.B, Bell, S.G. | 登録日 | 2023-03-06 | 公開日 | 2023-05-24 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | 主引用文献 | The oxidation of cholesterol derivatives by the CYP124 and CYP142 enzymes from Mycobacterium marinum. J.Steroid Biochem.Mol.Biol., 231, 2023
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8UN5
| KRAS-G13D-GDP in complex with Cpd38 ((E)-1-((3S)-4-(7-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-6-chloro-8-fluoro-2-(((S)-2-methylenetetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one) | 分子名称: | (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one, GLYCEROL, GTPase KRas, ... | 著者 | Ultsch, M.H. | 登録日 | 2023-10-18 | 公開日 | 2023-12-20 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | 主引用文献 | Structure-Based Design and Evaluation of Reversible KRAS G13D Inhibitors. Acs Med.Chem.Lett., 15, 2024
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8UN3
| KRAS-G13D-GDP in complex with Cpd5 (1-((S)-10-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-11-chloro-7-(((2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl)methoxy)-3,4,13,13a-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-2(1H)-yl)prop-2-en-1-one) | 分子名称: | 1,2-ETHANEDIOL, 1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one, CHLORIDE ION, ... | 著者 | Ultsch, M.H. | 登録日 | 2023-10-18 | 公開日 | 2023-12-20 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | 主引用文献 | Structure-Based Design and Evaluation of Reversible KRAS G13D Inhibitors. Acs Med.Chem.Lett., 15, 2024
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8UN4
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8U0M
| Crystal structure of isopentenyl phosphate kinase from Thermococcus paralvinellae bound to (E)-2-methylbut-2-en-1-yl monophosphate and ATP | 分子名称: | (2E)-2-methylbut-2-en-1-yl dihydrogen phosphate, ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ... | 著者 | Singh, S, Thomas, L.M, Johnson, B.P, Brown, S. | 登録日 | 2023-08-29 | 公開日 | 2024-02-21 | 最終更新日 | 2024-06-12 | 実験手法 | X-RAY DIFFRACTION (2.54 Å) | 主引用文献 | Ternary complexes of isopentenyl phosphate kinase from Thermococcus paralvinellae reveal molecular determinants of non-natural substrate specificity. Proteins, 92, 2024
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8U0L
| Crystal structure of isopentenyl phosphate kinase from Thermococcus paralvinellae bound to (E)-But-2-en-1-yl monophosphate and ADP | 分子名称: | (2E)-but-2-en-1-yl dihydrogen phosphate, ADENOSINE-5'-DIPHOSPHATE, Isopentenyl phosphate kinase | 著者 | Singh, S, Thomas, L.M, Johnson, B.P, Brown, S. | 登録日 | 2023-08-29 | 公開日 | 2024-02-21 | 最終更新日 | 2024-06-12 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Ternary complexes of isopentenyl phosphate kinase from Thermococcus paralvinellae reveal molecular determinants of non-natural substrate specificity. Proteins, 92, 2024
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8AM6
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3PLZ
| Human LRH1 LBD bound to GR470 | 分子名称: | (3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydropentalen-3a(1H)-amine, 1,2-ETHANEDIOL, FTZ-F1 related protein, ... | 著者 | Williams, S.P, Xu, R, Zuercher, W.J. | 登録日 | 2010-11-15 | 公開日 | 2011-03-30 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Small Molecule Agonists of the Orphan Nuclear Receptors Steroidogenic Factor-1 (SF-1, NR5A1) and Liver Receptor Homologue-1 (LRH-1, NR5A2). J.Med.Chem., 54, 2011
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8X6R
| KRasG12C in complex with inhibitor | 分子名称: | 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | 著者 | Amano, Y, Tateishi, Y. | 登録日 | 2023-11-21 | 公開日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Discovery of ASP6918, a KRAS G12C inhibitor: Synthesis and structure-activity relationships of 1-{2,7-diazaspiro[3.5]non-2-yl}prop-2-en-1-one derivatives as covalent inhibitors with good potency and oral activity for the treatment of solid tumors. Bioorg.Med.Chem., 98, 2023
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2KK2
| NMR solution structure of the pheromone En-A1 from Euplotes nobilii | 分子名称: | En-A1 | 著者 | Pedrini, B, Alimenti, C, Vallesi, A, Luporini, P, Wuthrich, K. | 登録日 | 2009-06-15 | 公開日 | 2010-05-12 | 最終更新日 | 2023-06-14 | 実験手法 | SOLUTION NMR | 主引用文献 | Antarctic and Arctic populations of the ciliate Euplotes nobilii show common pheromone-mediated cell-cell signaling and cross-mating. Proc.Natl.Acad.Sci.USA, 108, 2011
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8YIE
| Crystal structure of GH13_30 alpha-glucosidase CmmB in complex with acarbose | 分子名称: | 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, Alpha-glucosidase | 著者 | Saburi, W, Tagami, T, Yu, J, Ose, T, Yao, M, Mori, H. | 登録日 | 2024-02-29 | 公開日 | 2024-07-03 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Molecular mechanism for the substrate specificity of Arthrobacter globiformis M6 alpha-glucosidase CmmB, belonging to glycoside hydrolase family 13 subfamily 30 Food Biosci, 61, 2024
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4FGH
| S. aureus dihydrofolate reductase co-crystallized with ethyl-DAP isobutenyl-dihydrophthalazine inhibitor | 分子名称: | (2E)-3-{5-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | 著者 | Bourne, C.R, Barrow, W.W. | 登録日 | 2012-06-04 | 公開日 | 2013-01-09 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Inhibition of Bacterial Dihydrofolate Reductase by 6-Alkyl-2,4-diaminopyrimidines. Chemmedchem, 7, 2012
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8XR6
| Cryo-EM structure of cryptophyte photosystem II | 分子名称: | (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol, (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol, (6'R,11cis,11'cis,13cis,15cis)-4',5'-didehydro-5',6'-dihydro-beta,beta-carotene, ... | 著者 | Li, K, Zhao, L.S, Zhang, Y.Z, Liu, L.N. | 登録日 | 2024-01-06 | 公開日 | 2024-06-19 | 実験手法 | ELECTRON MICROSCOPY (2.53 Å) | 主引用文献 | Cryo-EM structure of cryptophyte photosystem II To Be Published
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1W9X
| Bacillus halmapalus alpha amylase | 分子名称: | 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-beta-D-glucopyranose, ALPHA AMYLASE, CALCIUM ION, ... | 著者 | Davies, G.J, Brzozowski, A.M, Dauter, Z, Rasmussen, M.D, Borchert, T.V, Wilson, K.S. | 登録日 | 2004-10-20 | 公開日 | 2005-02-09 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structure of a Bacillus Halmapalus Family 13 Alpha-Amylase, Bha, in Complex with an Acarbose-Derived Nonasaccharide at 2.1 A Resolution Acta Crystallogr.,Sect.D, 61, 2005
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1BG9
| BARLEY ALPHA-AMYLASE WITH SUBSTRATE ANALOGUE ACARBOSE | 分子名称: | 1,4-ALPHA-D-GLUCAN GLUCANOHYDROLASE, 4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucopyranose, 4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enopyranose-(1-4)-beta-D-glucopyranose, ... | 著者 | Kadziola, A, Haser, R. | 登録日 | 1998-06-05 | 公開日 | 1999-06-15 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Molecular structure of a barley alpha-amylase-inhibitor complex: implications for starch binding and catalysis. J.Mol.Biol., 278, 1998
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8DO0
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7Y8A
| Cryo-EM structure of cryptophyte photosystem I | 分子名称: | (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol, (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol, (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol, ... | 著者 | Zhao, L.S, Zhang, Y.Z, Liu, L.N, Li, K. | 登録日 | 2022-06-23 | 公開日 | 2023-04-12 | 最終更新日 | 2023-07-12 | 実験手法 | ELECTRON MICROSCOPY (2.71 Å) | 主引用文献 | Structural basis and evolution of the photosystem I-light-harvesting supercomplex of cryptophyte algae. Plant Cell, 35, 2023
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