7LKX
 
 | | 1.60 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3e | | 分子名称: | (1R,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | 登録日 | 2021-02-02 | | 公開日 | 2021-02-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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7LKW
 | | 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3d (deuterated analog of inhibitor 3c) | | 分子名称: | (1R,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | 登録日 | 2021-02-02 | | 公開日 | 2021-02-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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7LKV
 | | 1.55 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c | | 分子名称: | (1R,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 1,2-ETHANEDIOL, ... | | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | 登録日 | 2021-02-02 | | 公開日 | 2021-02-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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6DER
 | | Crystal structure of Candida albicans acetohydroxyacid synthase in complex with the herbicide metosulam | | 分子名称: | (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE, 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE, Acetolactate synthase, ... | | 著者 | Garcia, M.D, Guddat, L.W. | | 登録日 | 2018-05-12 | | 公開日 | 2018-09-26 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.126 Å) | | 主引用文献 | Commercial AHAS-inhibiting herbicides are promising drug leads for the treatment of human fungal pathogenic infections.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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7SIU
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6DEN
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7LXL
 | | Crystal structure of human CYP3A4 bound to the testosterone dimer | | 分子名称: | 17alpha-hydroxy-7alpha-[(2Z)-4-(17beta-hydroxy-3-oxo-8alpha-androst-4-en-7beta-yl)but-2-en-1-yl]-8alpha,10alpha,13alpha,14beta-androst-4-en-3-one, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Sevrioukova, I.F. | | 登録日 | 2021-03-04 | | 公開日 | 2021-04-28 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Innovative C 2 -symmetric testosterone and androstenedione dimers: Design, synthesis, biological evaluation on prostate cancer cell lines and binding study to recombinant CYP3A4.
Eur.J.Med.Chem., 220, 2021
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6DEO
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6DEQ
 | | Crystal structure of Candida albicans acetohydroxyacid synthase in complex with the herbicide penoxsulam | | 分子名称: | (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE, 2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide, Acetolactate synthase, ... | | 著者 | Garcia, M.D, Guddat, L.W. | | 登録日 | 2018-05-12 | | 公開日 | 2018-09-26 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.127 Å) | | 主引用文献 | Commercial AHAS-inhibiting herbicides are promising drug leads for the treatment of human fungal pathogenic infections.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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7SJH
 | | Crystal structure of dehaloperoxidase B in complex with S-(-)-limonene | | 分子名称: | (4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene, Dehaloperoxidase B, GLYCEROL, ... | | 著者 | Ghiladi, R.A, de Serrano, V.S, Malewschik, T, Yun, D. | | 登録日 | 2021-10-17 | | 公開日 | 2022-11-23 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | The Multifunctional Globin Dehaloperoxidase as a Biocatalyst in the Oxidation of Monoterpenes
To Be Published
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7SJI
 | | Crystal structure of dehaloperoxidase B in complex with R-(+)-limonene | | 分子名称: | (4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene, Dehaloperoxidase B, GLYCEROL, ... | | 著者 | Ghiladi, R.A, de Serrano, V.S, Malewschik, T, Yun, D. | | 登録日 | 2021-10-17 | | 公開日 | 2022-11-23 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | The Multifunctional Globin Dehaloperoxidase as a Biocatalyst in the Oxidation of Monoterpenes
To Be Published
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6E6M
 | | Crystal structure of human cellular retinol-binding protein 1 in complex with cannabidiorcin (CBDO) | | 分子名称: | (1'R,2'R)-4,5'-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol, Retinol-binding protein 1 | | 著者 | Silvaroli, J.A, Horwitz, S, Banerjee, S, Kiser, P.D, Golczak, M. | | 登録日 | 2018-07-25 | | 公開日 | 2019-02-13 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Abnormal Cannabidiol Modulates Vitamin A Metabolism by Acting as a Competitive Inhibitor of CRBP1.
Acs Chem.Biol., 14, 2019
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6EI1
 | | Crystal structure of the covalent complex between deubiquitinase ZUFSP (ZUP1) and Ubiquitin-PA | | 分子名称: | GLYCEROL, MALONATE ION, Polyubiquitin-B, ... | | 著者 | Pichlo, C, Baumann, U, Hofmann, K, Hermanns, T. | | 登録日 | 2017-09-16 | | 公開日 | 2018-03-07 | | 最終更新日 | 2019-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.732 Å) | | 主引用文献 | A family of unconventional deubiquitinases with modular chain specificity determinants.
Nat Commun, 9, 2018
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8FJC
 | | Structure of the catalytic domain of Streptococcus mutans GtfB complexed to acarbose in tetragonal space group P4322 | | 分子名称: | 1,2-ETHANEDIOL, 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, CALCIUM ION, ... | | 著者 | Schormann, N, Deivanayagam, C. | | 登録日 | 2022-12-19 | | 公開日 | 2023-05-17 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | The catalytic domains of Streptococcus mutans glucosyltransferases: a structural analysis.
Acta Crystallogr.,Sect.F, 79, 2023
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6E5T
 | | Crystal structure of human cellular retinol binding protein 1 in complex with abnormal-cannabidiorcin (Abn-CBDO) | | 分子名称: | (1'R,2'R)-5',6-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol, Retinol-binding protein 1 | | 著者 | Silvaroli, J.A, Horwitz, S, Banerjee, S, Kiser, P.D, Golczak, M. | | 登録日 | 2018-07-23 | | 公開日 | 2019-02-13 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Abnormal Cannabidiol Modulates Vitamin A Metabolism by Acting as a Competitive Inhibitor of CRBP1.
Acs Chem.Biol., 14, 2019
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8FK4
 | | Structure of the catalytic domain of Streptococcus mutans GtfB complexed to acarbose in orthorhombic space group P21212 | | 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, CALCIUM ION, Glucosyltransferase-I, ... | | 著者 | Schormann, N, Deivanayagam, C. | | 登録日 | 2022-12-20 | | 公開日 | 2023-05-17 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (3.25 Å) | | 主引用文献 | The catalytic domains of Streptococcus mutans glucosyltransferases: a structural analysis.
Acta Crystallogr.,Sect.F, 79, 2023
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7T48
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 9c | | 分子名称: | (1R,2S)-2-{[N-({[(2r,4R)-7-acetyl-7-azaspiro[3.5]non-5-en-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 3C-like proteinase, ... | | 著者 | Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | | 登録日 | 2021-12-09 | | 公開日 | 2021-12-22 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
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7T3Z
 | | Structure of MERS 3CL protease in complex with inhibitor 9c | | 分子名称: | (1R,2S)-2-{[N-({[(2r,4R)-7-acetyl-7-azaspiro[3.5]non-5-en-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 3C-like proteinase | | 著者 | Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | | 登録日 | 2021-12-09 | | 公開日 | 2021-12-22 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
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7TD3
 | | Sphingosine-1-phosphate receptor 1-Gi complex bound to S1P | | 分子名称: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | 著者 | Liu, S, Paknejad, N, Zhu, L, Kihara, Y, Ray, D, Chun, J, Liu, W, Hite, R.K, Huang, X.Y. | | 登録日 | 2021-12-30 | | 公開日 | 2022-02-09 | | 最終更新日 | 2022-02-23 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | Differential activation mechanisms of lipid GPCRs by lysophosphatidic acid and sphingosine 1-phosphate.
Nat Commun, 13, 2022
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7PIN
 | | Stacked compact Dunaliella PSII | | 分子名称: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, ... | | 著者 | Caspy, I, Fadeeva, M, Mazor, Y, Nelson, N. | | 登録日 | 2021-08-22 | | 公開日 | 2022-08-17 | | 最終更新日 | 2023-03-01 | | 実験手法 | ELECTRON MICROSCOPY (3.6 Å) | | 主引用文献 | Structure of Dunaliella Photosystem II reveals conformational flexibility of stacked and unstacked supercomplexes.
Elife, 12, 2023
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7PIW
 | | Stacked stretched Dunaliella PSII | | 分子名称: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, ... | | 著者 | Caspy, I, Fadeeva, M, Mazor, Y, Nelson, N. | | 登録日 | 2021-08-23 | | 公開日 | 2022-08-17 | | 最終更新日 | 2023-03-01 | | 実験手法 | ELECTRON MICROSCOPY (4 Å) | | 主引用文献 | Structure of Dunaliella Photosystem II reveals conformational flexibility of stacked and unstacked supercomplexes.
Elife, 12, 2023
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7PI0
 | | Unstacked compact Dunaliella PSII | | 分子名称: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, ... | | 著者 | Caspy, I, Fadeeva, M, Mazor, Y, Nelson, N. | | 登録日 | 2021-08-19 | | 公開日 | 2022-08-17 | | 最終更新日 | 2023-03-01 | | 実験手法 | ELECTRON MICROSCOPY (2.43 Å) | | 主引用文献 | Structure of Dunaliella Photosystem II reveals conformational flexibility of stacked and unstacked supercomplexes.
Elife, 12, 2023
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7PI5
 | | Unstacked stretched Dunaliella PSII | | 分子名称: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, ... | | 著者 | Caspy, I, Fadeeva, M, Mazor, Y, Nelson, N. | | 登録日 | 2021-08-19 | | 公開日 | 2022-08-17 | | 最終更新日 | 2023-03-01 | | 実験手法 | ELECTRON MICROSCOPY (2.78 Å) | | 主引用文献 | Structure of Dunaliella Photosystem II reveals conformational flexibility of stacked and unstacked supercomplexes.
Elife, 12, 2023
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3OAX
 | | Crystal structure of bovine rhodopsin with beta-ionone | | 分子名称: | (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one, (4E,6E)-hexadeca-1,4,6-triene, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Makino, C.L, Riley, C.K, Looney, J, Crouch, R.K, Okada, T. | | 登録日 | 2010-08-05 | | 公開日 | 2011-01-19 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Binding of more than one retinoid to visual opsins
Biophys.J., 99, 2010
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2ALV
 | | X-ray structural analysis of SARS coronavirus 3CL proteinase in complex with designed anti-viral inhibitors | | 分子名称: | N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE, Replicase polyprotein 1ab | | 著者 | Ghosh, A.K, Xi, K, Ratia, K, Santarsiero, B.D, Fu, W, Harcourt, B.H, Rota, P.A, Baker, S.C, Johnson, M.E, Mesecar, A.D. | | 登録日 | 2005-08-08 | | 公開日 | 2006-08-08 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Design and synthesis of peptidomimetic severe acute respiratory syndrome chymotrypsin-like protease inhibitors.
J.Med.Chem., 48, 2005
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