7T1D
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![BU of 7t1d by Molmil](/molmil-images/mine/7t1d) | Human SIRT2 in complex with small molecule 359 | 分子名称: | 1,2-ETHANEDIOL, 7-(2,4-dimethyl-1H-imidazol-1-yl)-2-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline, DIMETHYL SULFOXIDE, ... | 著者 | Kulp, J.L, Remiszewski, S, Todd, M, Chiang, L.W. | 登録日 | 2021-12-01 | 公開日 | 2023-05-17 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | An allosteric inhibitor of sirtuin 2 deacetylase activity exhibits broad-spectrum antiviral activity. J.Clin.Invest., 133, 2023
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6ZSD
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![BU of 6zsd by Molmil](/molmil-images/mine/6zsd) | Human mitochondrial ribosome in complex with mRNA, P-site tRNA and E-site tRNA | 分子名称: | 12S mitochondrial rRNA, 16S mitochondrial rRNA, 28S ribosomal protein S10, ... | 著者 | Aibara, S, Singh, V, Modelska, A, Amunts, A. | 登録日 | 2020-07-15 | 公開日 | 2020-09-16 | 最終更新日 | 2024-07-10 | 実験手法 | ELECTRON MICROSCOPY (3.7 Å) | 主引用文献 | Structural basis of mitochondrial translation. Elife, 9, 2020
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7SXJ
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![BU of 7sxj by Molmil](/molmil-images/mine/7sxj) | BIO-2895 (BRD0705) bound GSK3beta-axin complex | 分子名称: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta, axin peptide | 著者 | Chodaparambil, J.V. | 登録日 | 2021-11-23 | 公開日 | 2023-06-14 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors. Acs Chem Neurosci, 14, 2023
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8DFT
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![BU of 8dft by Molmil](/molmil-images/mine/8dft) | Cryo-EM structure of conjugative pili from Pyrobaculum calidifontis | 分子名称: | Pilin protein, [(2~{S},7~{S},11~{S},15~{S},19~{R},22~{R},26~{S},30~{R},34~{R},38~{S},43~{S},47~{S},51~{S},55~{R},58~{R},62~{S},66~{R},70~{R})-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol | 著者 | Beltran, L.C, Egelman, E.H. | 登録日 | 2022-06-22 | 公開日 | 2023-03-22 | 最終更新日 | 2024-06-12 | 実験手法 | ELECTRON MICROSCOPY (4.1 Å) | 主引用文献 | Archaeal DNA-import apparatus is homologous to bacterial conjugation machinery. Nat Commun, 14, 2023
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4CRC
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![BU of 4crc by Molmil](/molmil-images/mine/4crc) | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | 分子名称: | (2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]propanamide, COAGULATION FACTOR XI, SULFATE ION | 著者 | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | 登録日 | 2014-02-26 | 公開日 | 2015-02-11 | 最終更新日 | 2015-08-19 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design. Plos One, 10, 2015
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7SXF
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![BU of 7sxf by Molmil](/molmil-images/mine/7sxf) | BIO-2895 (BRD0705) bound GSK3alpha-axin complex | 分子名称: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Axin peptide, CALCIUM ION, ... | 著者 | Chodaparambil, J.V. | 登録日 | 2021-11-23 | 公開日 | 2023-06-14 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors. Acs Chem Neurosci, 14, 2023
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6C7W
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![BU of 6c7w by Molmil](/molmil-images/mine/6c7w) | Carbonic anhydrase 2 in complex with [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDRO-2-FURANYL]METHYL SULFAMATE inhibitor | 分子名称: | Carbonic anhydrase 2, SODIUM ION, ZINC ION, ... | 著者 | Peat, T.S, Mujumdar, P, Poulsen, S.A. | 登録日 | 2018-01-23 | 公開日 | 2018-05-23 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | 主引用文献 | Synthesis, structure and bioactivity of primary sulfamate-containing natural products. Bioorg. Med. Chem. Lett., 28, 2018
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6WOK
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![BU of 6wok by Molmil](/molmil-images/mine/6wok) | Crystal structure of estrogen receptor alpha in complex with receptor degrader 6 | 分子名称: | (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline, (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, Estrogen receptor | 著者 | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Wang, X, Labadie, S. | 登録日 | 2020-04-24 | 公開日 | 2020-07-01 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.309 Å) | 主引用文献 | Discovery of GNE-149 as a Full Antagonist and Efficient Degrader of Estrogen Receptor alpha for ER+ Breast Cancer. Acs Med.Chem.Lett., 11, 2020
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6ZSC
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![BU of 6zsc by Molmil](/molmil-images/mine/6zsc) | Human mitochondrial ribosome in complex with E-site tRNA | 分子名称: | 12S mitochondrial rRNA, 16S mitochondrial rRNA, 28S ribosomal protein S10, ... | 著者 | Aibara, S, Singh, V, Modelska, A, Amunts, A. | 登録日 | 2020-07-15 | 公開日 | 2020-09-16 | 最終更新日 | 2024-07-10 | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | 主引用文献 | Structural basis of mitochondrial translation. Elife, 9, 2020
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5MUT
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![BU of 5mut by Molmil](/molmil-images/mine/5mut) | Crystal structure of potent human Dihydroorotate Dehydrogenase inhibitors based on hydroxylated azole scaffolds | 分子名称: | 2-methyl-5-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,3-triazole-4-carboxamide, ACETATE ION, CHLORIDE ION, ... | 著者 | Goyal, P, Andersson, M, Moritzer, A.C, Sainas, S, Pippione, A.C, Boschi, D, Al-Kadaraghi, S, Lolli, M, Friemann, R. | 登録日 | 2017-01-14 | 公開日 | 2017-03-08 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Design, synthesis, biological evaluation and X-ray structural studies of potent human dihydroorotate dehydrogenase inhibitors based on hydroxylated azole scaffolds. Eur J Med Chem, 129, 2017
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8CYI
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![BU of 8cyi by Molmil](/molmil-images/mine/8cyi) | Cryo-EM structures and computational analysis for enhanced potency in MTA-synergic inhibition of human protein arginine methyltransferase 5 | 分子名称: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, N-[(2-aminoquinolin-7-yl)methyl]-9-(2-hydroxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide, ... | 著者 | Yadav, G.P, Wei, Z, Xiaozhi, Y, Chenglong, L, Jiang, Q. | 登録日 | 2022-05-23 | 公開日 | 2023-04-12 | 最終更新日 | 2024-06-12 | 実験手法 | ELECTRON MICROSCOPY (3.14 Å) | 主引用文献 | Cryo-EM structure-based selection of computed ligand poses enables design of MTA-synergic PRMT5 inhibitors of better potency. Commun Biol, 5, 2022
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3DMR
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![BU of 3dmr by Molmil](/molmil-images/mine/3dmr) | STRUCTURE OF DMSO REDUCTASE FROM RHODOBACTER CAPSULATUS AT PH 7.0 | 分子名称: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, DMSO REDUCTASE, MOLYBDENUM(VI) ION, ... | 著者 | Mcalpine, A.S, Bailey, S. | 登録日 | 1997-04-25 | 公開日 | 1998-03-18 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Molybdenum Active Centre of Dmso Reductase from Rhodobacter Capsulatus: Crystal Structure of the Oxidised Enzyme at 1.82-A Resolution and the Dithionite-Reduced Enzyme at 2.8-A Resolution J.Biol.Inorg.Chem., 2, 1997
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5JCB
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![BU of 5jcb by Molmil](/molmil-images/mine/5jcb) | Microtubule depolymerizing agent podophyllotoxin derivative YJTSF1 | 分子名称: | (5R,5aR,8aS,9R)-9-[(4H-1,2,4-triazol-3-yl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | 著者 | Guan, Z, Zhao, W, Yin, P. | 登録日 | 2016-04-14 | 公開日 | 2017-09-27 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structural Insights into the Inhibition of Tubulin by the Antitumor Agent 4 beta-(1,2,4-triazol-3-ylthio)-4-deoxypodophyllotoxin. ACS Chem. Biol., 12, 2017
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6X80
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![BU of 6x80 by Molmil](/molmil-images/mine/6x80) | Structure of the Campylobacter jejuni G508A Flagellar Filament | 分子名称: | 5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonic acid, Flagellin A | 著者 | Kreutzberger, M.A.B, Wang, F, Egelman, E.H. | 登録日 | 2020-06-01 | 公開日 | 2020-07-08 | 最終更新日 | 2024-05-15 | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | 主引用文献 | Atomic structure of the Campylobacter jejuni flagellar filament reveals how epsilon Proteobacteria escaped Toll-like receptor 5 surveillance. Proc.Natl.Acad.Sci.USA, 117, 2020
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7BU7
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![BU of 7bu7 by Molmil](/molmil-images/mine/7bu7) | Structure of human beta1 adrenergic receptor bound to BI-167107 and nanobody 6B9 | 分子名称: | (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one, ... | 著者 | Xu, X, Kaindl, J, Clark, M, Hubner, H, Hirata, K, Sunahara, R, Gmeiner, P, Kobilka, B.K, Liu, X. | 登録日 | 2020-04-04 | 公開日 | 2020-12-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Binding pathway determines norepinephrine selectivity for the human beta 1 AR over beta 2 AR. Cell Res., 31, 2021
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8D1H
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![BU of 8d1h by Molmil](/molmil-images/mine/8d1h) | hBest2 Ca2+-unbound closed state | 分子名称: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, 2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol, Bestrophin-2, ... | 著者 | Owji, A.P, Kittredge, A, Hendrickson, W.A, Tingting, Y. | 登録日 | 2022-05-27 | 公開日 | 2022-07-13 | 最終更新日 | 2024-02-14 | 実験手法 | ELECTRON MICROSCOPY (1.94 Å) | 主引用文献 | Structures and gating mechanisms of human bestrophin anion channels. Nat Commun, 13, 2022
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5MVD
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![BU of 5mvd by Molmil](/molmil-images/mine/5mvd) | Crystal structure of potent human Dihydroorotate Dehydrogenase inhibitors based on hydroxylated azole scaffolds | 分子名称: | 1,5-dimethyl-3-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]pyrazole-4-carboxamide, ACETATE ION, CHLORIDE ION, ... | 著者 | Goyal, P, Andersson, M, Moritzer, A.C, Sainas, S, Pippione, A.C, Boschi, D, Al-Kadaraghi, S, Lolli, M, Friemann, R. | 登録日 | 2017-01-16 | 公開日 | 2017-03-08 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Design, synthesis, biological evaluation and X-ray structural studies of potent human dihydroorotate dehydrogenase inhibitors based on hydroxylated azole scaffolds. Eur J Med Chem, 129, 2017
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5JD4
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![BU of 5jd4 by Molmil](/molmil-images/mine/5jd4) | Crystal structure of LAE6 Ser161Ala mutant, an alpha/beta hydrolase enzyme from the metagenome of Lake Arreo, Spain | 分子名称: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, BENZAMIDINE, CHLORIDE ION, ... | 著者 | Stogios, P.J, Xu, X, Alcaide, M, Yim, V, Cui, H, Martinez-Martinez, M, Ferrer, M, Savchenko, A. | 登録日 | 2016-04-15 | 公開日 | 2016-05-04 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Crystal structure of LAE6 Ser161Ala mutant, an alpha/beta hydrolase enzyme from the metagenome of Lake Arreo, Spain To Be Published
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7NR3
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![BU of 7nr3 by Molmil](/molmil-images/mine/7nr3) | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | 分子名称: | 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION | 著者 | O'Reilly, M. | 登録日 | 2021-03-02 | 公開日 | 2021-10-06 | 実験手法 | X-RAY DIFFRACTION (1.897 Å) | 主引用文献 | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J.Med.Chem., 64, 2021
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5MPN
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![BU of 5mpn by Molmil](/molmil-images/mine/5mpn) | Crystal structure of CREBBP bromodomain complexed with FA26 | 分子名称: | 1,2-ETHANEDIOL, 1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone, CREB-binding protein | 著者 | Zhu, J, Caflisch, A. | 登録日 | 2016-12-16 | 公開日 | 2018-01-17 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.23 Å) | 主引用文献 | Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules. ACS Med Chem Lett, 9, 2018
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6C6A
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![BU of 6c6a by Molmil](/molmil-images/mine/6c6a) | Structure of glycolipid aGSA[16,6P] in complex with mouse CD1d | 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, Antigen-presenting glycoprotein CD1d1, ... | 著者 | Zajonc, D.M, Wang, J. | 登録日 | 2018-01-18 | 公開日 | 2019-01-30 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | A molecular switch in mouse CD1d modulates natural killer T cell activation by alpha-galactosylsphingamides. J.Biol.Chem., 294, 2019
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8D9B
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![BU of 8d9b by Molmil](/molmil-images/mine/8d9b) | Crystal Structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with fluorinated inhibitor 9 | 分子名称: | 2,3,5,6-tetrafluoro-N-hydroxybenzamide, Hdac6 protein, POTASSIUM ION, ... | 著者 | Watson, P.R, Christianson, D.W. | 登録日 | 2022-06-09 | 公開日 | 2022-09-28 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | 主引用文献 | Aromatic Ring Fluorination Patterns Modulate Inhibitory Potency of Fluorophenylhydroxamates Complexed with Histone Deacetylase 6. Biochemistry, 61, 2022
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6XBM
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![BU of 6xbm by Molmil](/molmil-images/mine/6xbm) | Structure of human SMO-Gi complex with 24(S),25-EC | 分子名称: | 17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYC LOPENTA[A]PHENANTHREN-3-OL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | 著者 | Qi, X, Long, T, Li, X. | 登録日 | 2020-06-06 | 公開日 | 2020-09-30 | 最終更新日 | 2020-11-25 | 実験手法 | ELECTRON MICROSCOPY (3.15 Å) | 主引用文献 | Sterols in an intramolecular channel of Smoothened mediate Hedgehog signaling. Nat.Chem.Biol., 16, 2020
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5FOX
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![BU of 5fox by Molmil](/molmil-images/mine/5fox) | HUMANISED MONOMERIC RADA IN COMPLEX WITH FHAA TETRAPEPTIDE | 分子名称: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, FHAA PEPTIDE, GLYCEROL, ... | 著者 | Scott, D.E, Marsh, M, Blundell, T.L, Abell, C, Hyvonen, M. | 登録日 | 2015-11-26 | 公開日 | 2016-03-30 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Structure Activity Relationship of the Peptide Binding Motif Mediating the Rad51:Brca2 Protein-Protein Interaction. FEBS Lett., 590, 2016
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4DMR
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![BU of 4dmr by Molmil](/molmil-images/mine/4dmr) | REDUCED DMSO REDUCTASE FROM RHODOBACTER CAPSULATUS WITH BOUND DMSO SUBSTRATE | 分子名称: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, DIMETHYL SULFOXIDE, DMSO REDUCTASE, ... | 著者 | Mcalpine, A.S, Bailey, S. | 登録日 | 1997-04-30 | 公開日 | 1998-03-18 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | The high resolution crystal structure of DMSO reductase in complex with DMSO. J.Mol.Biol., 275, 1998
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