8QLF
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![BU of 8qlf by Molmil](/molmil-images/mine/8qlf) | Crystal structure of the light-driven sodium pump ErNaR in the monomeric form at pH 8.8 | 分子名称: | Bacteriorhodopsin-like protein, EICOSANE, OLEIC ACID | 著者 | Kovalev, K, Podoliak, E, Lamm, G.H.U, Astashkin, R, Bourenkov, G. | 登録日 | 2023-09-19 | 公開日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | 主引用文献 | A subgroup of light-driven sodium pumps with an additional Schiff base counterion. Nat Commun, 15, 2024
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5EH7
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![BU of 5eh7 by Molmil](/molmil-images/mine/5eh7) | human carbonic anhydrase II in complex with ligand | 分子名称: | 5-[[3,4-bis(chloranyl)phenoxy]methyl]-1~{H}-1,2,3,4-tetrazole, Carbonic anhydrase 2, FORMIC ACID, ... | 著者 | Ren, B. | 登録日 | 2015-10-28 | 公開日 | 2016-03-09 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.425 Å) | 主引用文献 | Native State Mass Spectrometry, Surface Plasmon Resonance, and X-ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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6F6N
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![BU of 6f6n by Molmil](/molmil-images/mine/6f6n) | CRYSTAL STRUCTURE OF EBOLAVIRUS GLYCOPROTEIN IN COMPLEX WITH SERTRALINE | 分子名称: | (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Ren, J, Zhao, Y, Fry, E.E, Stuart, D.I. | 登録日 | 2017-12-05 | 公開日 | 2018-01-03 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Target Identification and Mode of Action of Four Chemically Divergent Drugs against Ebolavirus Infection. J. Med. Chem., 61, 2018
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8PW7
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![BU of 8pw7 by Molmil](/molmil-images/mine/8pw7) | A respirasome from murine liver | 分子名称: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, ... | 著者 | Vercellino, I, Sazanov, L.A. | 登録日 | 2023-07-19 | 公開日 | 2024-04-24 | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | 主引用文献 | SCAF1 drives the compositional diversity of mammalian respirasomes. Nat.Struct.Mol.Biol., 2024
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6F92
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![BU of 6f92 by Molmil](/molmil-images/mine/6f92) | Structure of the family GH92 alpha-mannosidase BT3965 from Bacteroides thetaiotaomicron in complex with Mannoimidazole (ManI) | 分子名称: | (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, 1,2-ETHANEDIOL, CALCIUM ION, ... | 著者 | Thompson, A.J, Spears, R.J, Zhu, Y, Suits, M.D.L, Williams, S.J, Gilbert, H.J, Davies, G.J. | 登録日 | 2017-12-13 | 公開日 | 2018-05-02 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Bacteroides thetaiotaomicron generates diverse alpha-mannosidase activities through subtle evolution of a distal substrate-binding motif. Acta Crystallogr D Struct Biol, 74, 2018
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6FAR
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![BU of 6far by Molmil](/molmil-images/mine/6far) | Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with mannose-alpha-1,3-mannoimidazole | 分子名称: | (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, Glycosyl hydrolase family 71, alpha-D-mannopyranose | 著者 | Fernandes, P.Z, Petricevic, M, Sobala, L.F, Davies, G.J, Williams, S.J. | 登録日 | 2017-12-16 | 公開日 | 2018-03-21 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Exploration of Strategies for Mechanism-Based Inhibitor Design for Family GH99 endo-alpha-1,2-Mannanases. Chemistry, 24, 2018
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5TIX
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![BU of 5tix by Molmil](/molmil-images/mine/5tix) | Schistosoma haematobium (Blood Fluke) Sulfotransferase/R-oxamniquine Complex | 分子名称: | ADENOSINE-3'-5'-DIPHOSPHATE, Sulfotransferase, {(2R)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol | 著者 | Taylor, A.B, Hart, P.J. | 登録日 | 2016-10-03 | 公開日 | 2017-05-31 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Structural and enzymatic insights into species-specific resistance to schistosome parasite drug therapy. J. Biol. Chem., 292, 2017
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6BEE
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![BU of 6bee by Molmil](/molmil-images/mine/6bee) | Crystal structure of VACV D13 in complex with Rifaximin | 分子名称: | (2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-1,1 5-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)furo[2'',3'':7',8']naphtho[1',2':4,5]imidazo[1,2-a]pyridin-2 5-yl acetate, 1,2-ETHANEDIOL, FORMIC ACID, ... | 著者 | Garriga, D, Accurso, C, Coulibaly, F. | 登録日 | 2017-10-25 | 公開日 | 2018-07-18 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (3.11 Å) | 主引用文献 | Structural basis for the inhibition of poxvirus assembly by the antibiotic rifampicin. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6F3E
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![BU of 6f3e by Molmil](/molmil-images/mine/6f3e) | IRAK4 IN COMPLEX WITH inhibitor | 分子名称: | 2-[(3~{R})-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanamide, Interleukin-1 receptor-associated kinase 4, SULFATE ION | 著者 | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | 登録日 | 2017-11-28 | 公開日 | 2018-05-23 | 実験手法 | X-RAY DIFFRACTION (2.67 Å) | 主引用文献 | Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4. Bioorg. Med. Chem., 26, 2018
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5EHN
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![BU of 5ehn by Molmil](/molmil-images/mine/5ehn) | mAChE-syn TZ2PA5 complex | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-phenyl-5-[5-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine, Acetylcholinesterase, ... | 著者 | Bourne, Y, Marchot, P. | 登録日 | 2015-10-28 | 公開日 | 2016-01-20 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Steric and Dynamic Parameters Influencing In Situ Cycloadditions to Form Triazole Inhibitors with Crystalline Acetylcholinesterase. J.Am.Chem.Soc., 138, 2016
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8PW5
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![BU of 8pw5 by Molmil](/molmil-images/mine/8pw5) | CS respirasome from murine liver | 分子名称: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, ... | 著者 | Vercellino, I, Sazanov, L.A. | 登録日 | 2023-07-19 | 公開日 | 2024-04-24 | 実験手法 | ELECTRON MICROSCOPY (3.6 Å) | 主引用文献 | SCAF1 drives the compositional diversity of mammalian respirasomes. Nat.Struct.Mol.Biol., 2024
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3JYR
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![BU of 3jyr by Molmil](/molmil-images/mine/3jyr) | Crystal structures of the GacH receptor of Streptomyces glaucescens GLA.O in the unliganded form and in complex with acarbose and an acarbose homolog. Comparison with acarbose-loaded maltose binding protein of Salmonella typhimurium. | 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, Maltose-binding periplasmic protein | 著者 | Vahedi-Faridi, A, Licht, A, Bulut, H, Schneider, E. | 登録日 | 2009-09-22 | 公開日 | 2010-02-16 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Crystal Structures of the Solute Receptor GacH of Streptomyces glaucescens in Complex with Acarbose and an Acarbose Homolog: Comparison with the Acarbose-Loaded Maltose-Binding Protein of Salmonella typhimurium. J.Mol.Biol., 397, 2010
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6B54
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![BU of 6b54 by Molmil](/molmil-images/mine/6b54) | |
5G27
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![BU of 5g27 by Molmil](/molmil-images/mine/5g27) | Structure of Spin-labelled T4 lysozyme mutant L118C-R1 at Room Temperature | 分子名称: | 2-HYDROXYETHYL DISULFIDE, CHLORIDE ION, ENDOLYSIN, ... | 著者 | Gohlke, U, Consentius, P, Loll, B, Mueller, R, Kaupp, M, Heinemann, U, Risse, T. | 登録日 | 2016-04-07 | 公開日 | 2016-11-23 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | 主引用文献 | Tracking Transient Conformational States of T4 Lysozyme at Room Temperature Combining X-Ray Crystallography and Site-Directed Spin Labeling. J.Am.Chem.Soc., 138, 2016
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5TCM
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![BU of 5tcm by Molmil](/molmil-images/mine/5tcm) | First Bromodomain from Leishmania donovani LdBPK.091320 complexed with BI-2536 | 分子名称: | 1,2-ETHANEDIOL, 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Uncharacterized protein | 著者 | Lin, Y.H, Hou, C.F.D, Loppnau, P, Dong, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Hui, R, Walker, J.R, Structural Genomics Consortium (SGC) | 登録日 | 2016-09-15 | 公開日 | 2016-10-05 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | First Bromodomain from Leishmania donovani LdBPK.091320 complexed with BI-2536 To be published
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3KDP
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![BU of 3kdp by Molmil](/molmil-images/mine/3kdp) | Crystal structure of the sodium-potassium pump | 分子名称: | CHOLESTEROL, MAGNESIUM ION, Na+/K+ ATPase gamma subunit transcript variant a, ... | 著者 | Morth, J.P, Pedersen, B.P, Nissen, P. | 登録日 | 2009-10-23 | 公開日 | 2010-02-16 | 最終更新日 | 2017-11-01 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | Crystal structure of the sodium-potassium pump. Nature, 450, 2007
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5G6F
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![BU of 5g6f by Molmil](/molmil-images/mine/5g6f) | Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-(((3-((Dimethylamino)methyl)phenyl)amino)methyl) quinolin-2-amine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[[3-[(dimethylamino)methyl]phenyl]amino]methyl]quinolin-2-amine, CHLORIDE ION, ... | 著者 | Holden, J.K, Poulos, T.L. | 登録日 | 2016-06-18 | 公開日 | 2016-09-21 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | 主引用文献 | Targeting Bacterial Nitric Oxide Synthase with Aminoquinoline-Based Inhibitors. Biochemistry, 55, 2016
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5S5L
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![BU of 5s5l by Molmil](/molmil-images/mine/5s5l) | Tubulin-Z1492796719-complex | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | 登録日 | 2020-11-08 | 公開日 | 2021-06-30 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Comprehensive Analysis of Binding Sites in Tubulin. Angew.Chem.Int.Ed.Engl., 60, 2021
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5S64
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![BU of 5s64 by Molmil](/molmil-images/mine/5s64) | Tubulin-Z28870646-complex | 分子名称: | (2S)-1-ACETYL-2-METHYL-1,2,3,4-TETRAHYDROQUINOLINE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | 著者 | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | 登録日 | 2020-11-08 | 公開日 | 2021-06-30 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Comprehensive Analysis of Binding Sites in Tubulin. Angew.Chem.Int.Ed.Engl., 60, 2021
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5G6M
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![BU of 5g6m by Molmil](/molmil-images/mine/5g6m) | Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-((3-Aminomethyl)phenoxy)methyl)quinolin-2-amine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[3-(aminomethyl)phenoxy]methyl]quinolin-2-amine, CHLORIDE ION, ... | 著者 | Holden, J.K, Poulos, T.L. | 登録日 | 2016-06-18 | 公開日 | 2016-09-21 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Targeting Bacterial Nitric Oxide Synthase with Aminoquinoline-Based Inhibitors. Biochemistry, 55, 2016
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1AXL
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![BU of 1axl by Molmil](/molmil-images/mine/1axl) | SOLUTION CONFORMATION OF THE (-)-TRANS-ANTI-[BP]DG ADDUCT OPPOSITE A DELETION SITE IN DNA DUPLEX D(CCATC-[BP]G-CTACC)D(GGTAG--GATGG), NMR, 6 STRUCTURES | 分子名称: | 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, DNA DUPLEX D(CCATC-[BP]G-CTACC)D(GGTAG--GATGG) | 著者 | Feng, B, Gorin, A.A, Kolbanovskiy, A, Hingerty, B.E, Geacintov, N.E, Broyde, S, Patel, D.J. | 登録日 | 1997-10-16 | 公開日 | 1998-07-01 | 最終更新日 | 2024-05-22 | 実験手法 | SOLUTION NMR | 主引用文献 | Solution conformation of the (-)-trans-anti-[BP]dG adduct opposite a deletion site in a DNA duplex: intercalation of the covalently attached benzo[a]pyrene into the helix with base displacement of the modified deoxyguanosine into the minor groove. Biochemistry, 36, 1997
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6BKW
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![BU of 6bkw by Molmil](/molmil-images/mine/6bkw) | BTK complex with compound 12 | 分子名称: | GLYCEROL, N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, SULFATE ION, ... | 著者 | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | 登録日 | 2017-11-09 | 公開日 | 2018-11-07 | 最終更新日 | 2019-03-27 | 実験手法 | X-RAY DIFFRACTION (1.499 Å) | 主引用文献 | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des., 33, 2019
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8A8L
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![BU of 8a8l by Molmil](/molmil-images/mine/8a8l) | Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme-coordinated fragment | 分子名称: | 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole, Cytochrome P450 protein, GLYCEROL, ... | 著者 | Snee, M, Katariya, M, Levy, C. | 登録日 | 2022-06-23 | 公開日 | 2023-07-05 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | 主引用文献 | Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme-coordinated fragment To Be Published
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5SAP
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![BU of 5sap by Molmil](/molmil-images/mine/5sap) | Endothiapepsin in complex with compound FU58-2 | 分子名称: | (8S)-5-(2-aminopyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide, 1,2-ETHANEDIOL, Endothiapepsin, ... | 著者 | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | 登録日 | 2021-05-28 | 公開日 | 2021-09-01 | 最終更新日 | 2021-09-29 | 実験手法 | X-RAY DIFFRACTION (1.04 Å) | 主引用文献 | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking. Acta Crystallogr D Struct Biol, 77, 2021
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6UE9
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![BU of 6ue9 by Molmil](/molmil-images/mine/6ue9) | Structure of tetrameric sIgA complex (Class 2) | 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, Immunoglobulin J chain, ... | 著者 | Kumar, N, Arthur, C.P, Ciferri, C, Matsumoto, M.L. | 登録日 | 2019-09-20 | 公開日 | 2020-02-19 | 最終更新日 | 2020-07-29 | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | 主引用文献 | Structure of the secretory immunoglobulin A core. Science, 367, 2020
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