6PT1
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![BU of 6pt1 by Molmil](/molmil-images/mine/6pt1) | Crystal Structure of Class D Beta-lactamase OXA-48 with Meropenem | 分子名称: | (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, CHLORIDE ION, Class D Carbapenemase OXA-48, ... | 著者 | Akhtar, A, Chen, Y. | 登録日 | 2019-07-14 | 公開日 | 2020-01-22 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structural Basis for Substrate Specificity and Carbapenemase Activity of OXA-48 Class D beta-Lactamase. Acs Infect Dis., 6, 2020
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8CUL
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![BU of 8cul by Molmil](/molmil-images/mine/8cul) | Xray ray crystal structure of OXA-24/40 in complex with CR167 | 分子名称: | 3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid, Beta-lactamase | 著者 | Fernando, M.C, Wallar, B.J, Powers, R.A. | 登録日 | 2022-05-17 | 公開日 | 2023-04-05 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii . Antibiotics, 12, 2023
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6NLP
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![BU of 6nlp by Molmil](/molmil-images/mine/6nlp) | The crystal structure of an ABC transporter periplasmic binding protein YdcS from Escherichia coli BW25113 | 分子名称: | 1,2-ETHANEDIOL, Bacterial extracellular solute-binding family protein, IMIDAZOLE | 著者 | Tan, K, SKarina, T, Di Leo, R, Savchenko, A, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2019-01-08 | 公開日 | 2019-01-23 | 最終更新日 | 2019-12-18 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | The crystal structure of an ABC transporter periplasmic binding protein YdcS from Escherichia coli BW25113 To Be Published
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8CUQ
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![BU of 8cuq by Molmil](/molmil-images/mine/8cuq) | X-ray crystal structure of ADC-33 in complex with sulfonamidoboronic acid 6e | 分子名称: | 3-[(4R)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid, Beta-lactamase | 著者 | Fernando, M.C, Wallar, B.J, Powers, R.A. | 登録日 | 2022-05-17 | 公開日 | 2023-04-05 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii . Antibiotics, 12, 2023
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7AB1
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![BU of 7ab1 by Molmil](/molmil-images/mine/7ab1) | Crystal structure of MerTK kinase domain in complex with Gilteritinib | 分子名称: | 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Overman, R.C, Rawlins, P.B, Truman, C, Underwood, E, Warwicker, J, Winter-Holt, J. | 登録日 | 2020-09-05 | 公開日 | 2020-10-28 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | 主引用文献 | A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding. Biochem.J., 477, 2020
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8CUO
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![BU of 8cuo by Molmil](/molmil-images/mine/8cuo) | X-ray crystal structure of OXA-24/40 in complex with sulfonamidoboronic acid 6e | 分子名称: | 3-({[(1R)-1-boronopropyl]sulfamoyl}methyl)benzoic acid, Beta-lactamase, SULFATE ION | 著者 | Fernando, M.C, Wallar, B.J, Powers, R.A. | 登録日 | 2022-05-17 | 公開日 | 2023-04-05 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | 主引用文献 | Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii . Antibiotics, 12, 2023
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8CUM
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![BU of 8cum by Molmil](/molmil-images/mine/8cum) | X-ray crystal structure of OXA-24/40 in complex with sulfonamidoboronic acid 6d | 分子名称: | 3-({[(1S)-1-boronopropyl]sulfamoyl}methyl)benzoic acid, Beta-lactamase, SULFATE ION | 著者 | Fernando, M.C, Wallar, B.J, Powers, R.A. | 登録日 | 2022-05-17 | 公開日 | 2023-04-05 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | 主引用文献 | Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii . Antibiotics, 12, 2023
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8CUP
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![BU of 8cup by Molmil](/molmil-images/mine/8cup) | X-ray crystal structure of ADC-33 in complex with sulfonamidoboronic acid 6d | 分子名称: | 3-[(4S)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid, Beta-lactamase | 著者 | Fernando, M.C, Wallar, B.J, Powers, R.A. | 登録日 | 2022-05-17 | 公開日 | 2023-04-05 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii . Antibiotics, 12, 2023
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5N9K
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![BU of 5n9k by Molmil](/molmil-images/mine/5n9k) | Crystal structure of human Protein kinase CK2 catalytic subunit in complex with the ATP-competitive, tight-binding dibenzofuran inhibitor TF107 (5) | 分子名称: | 1,3-bis(chloranyl)-6-[(~{E})-(4-methoxyphenyl)iminomethyl]dibenzofuran-2,7-diol, ACETATE ION, Casein kinase II subunit alpha, ... | 著者 | Schnitzler, A, Gratz, A, Bollacke, A, Weyrich, M, Kucklaender, U, Wuensch, B, Goetz, C, Niefind, K, Jose, J. | 登録日 | 2017-02-25 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.643 Å) | 主引用文献 | A pi-Halogen Bond of Dibenzofuranones with the Gatekeeper Phe113 in Human Protein Kinase CK2 Leads to Potent Tight Binding Inhibitors. Pharmaceuticals, 11, 2018
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6PVR
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![BU of 6pvr by Molmil](/molmil-images/mine/6pvr) | Influenza B M2 Proton Channel in the Closed State - SSNMR Structure at pH 7.5 | 分子名称: | BM2 protein | 著者 | Mandala, V.S, Loftis, A.R, Shcherbakov, A.S, Pentelute, B.L, Hong, M. | 登録日 | 2019-07-21 | 公開日 | 2020-02-05 | 最終更新日 | 2024-05-01 | 実験手法 | SOLID-STATE NMR | 主引用文献 | Atomic structures of closed and open influenza B M2 proton channel reveal the conduction mechanism. Nat.Struct.Mol.Biol., 27, 2020
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5N9N
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![BU of 5n9n by Molmil](/molmil-images/mine/5n9n) | Crystal structure of human Protein kinase CK2 catalytic subunit in complex with the ATP-competitive, tight-binding dibenzofuran inhibitor TF85 (4a) | 分子名称: | (4~{Z})-7,9-bis(chloranyl)-4-[[(4-methoxyphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one, ACETATE ION, Casein kinase II subunit alpha, ... | 著者 | Schnitzler, A, Gratz, A, Bollacke, A, Weyrich, M, Kucklaender, U, Wuensch, B, Goetz, C, Niefind, K, Jose, J. | 登録日 | 2017-02-25 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.841 Å) | 主引用文献 | A pi-Halogen Bond of Dibenzofuranones with the Gatekeeper Phe113 in Human Protein Kinase CK2 Leads to Potent Tight Binding Inhibitors. Pharmaceuticals, 11, 2018
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6PW4
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![BU of 6pw4 by Molmil](/molmil-images/mine/6pw4) | Cryo-EM Structure of Thermo-Sensitive TRP Channel TRP1 from the Alga Chlamydomonas reinhardtii in Detergent | 分子名称: | (2S)-3-{[(R)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dihexadecanoate, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | 著者 | McGoldrick, L.L, Singh, A.K, Sobolevsky, A.I. | 登録日 | 2019-07-22 | 公開日 | 2019-09-25 | 最終更新日 | 2024-03-20 | 実験手法 | ELECTRON MICROSCOPY (3.53 Å) | 主引用文献 | Structure of the thermo-sensitive TRP channel TRP1 from the alga Chlamydomonas reinhardtii. Nat Commun, 10, 2019
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7Q93
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![BU of 7q93 by Molmil](/molmil-images/mine/7q93) | Crystal Structure of Agrobacterium tumefaciens NADQ, NAD complex. | 分子名称: | GLYCEROL, NADQ transcription factor, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | 著者 | Cianci, M, Minazzato, G, Heroux, A, Raffaelli, N, Sorci, L, Gasparrini, M. | 登録日 | 2021-11-11 | 公開日 | 2022-11-23 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | 主引用文献 | Bacterial NadQ (COG4111) is a Nudix-like, ATP-responsive regulator of NAD biosynthesis. J.Struct.Biol., 214, 2022
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7A06
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![BU of 7a06 by Molmil](/molmil-images/mine/7a06) | Structure of human CKa1 in complex with compound o | 分子名称: | 1,2-ETHANEDIOL, 1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine, Choline kinase alpha | 著者 | Serran-Aguilera, L, Mariotto, E, Rubbini, G, Castro Navas, F.C, Marco, C, Carrasco-Jimenez, M.P, Ballarotto, M, Macchiarulo, A, Hurtado-Guerrero, R, Viola, G, Lopez-Cara, L.C. | 登録日 | 2020-08-06 | 公開日 | 2020-09-09 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism. Eur.J.Med.Chem., 207, 2020
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7NUW
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![BU of 7nuw by Molmil](/molmil-images/mine/7nuw) | Crystal structure of the TIR domain of human TLR1 (crystallised with Zn2+ ions) | 分子名称: | Toll-like receptor 1 | 著者 | Vakhrameev, D.D, Luginina, A.P, Shevtsov, M.B, Lushpa, V.A, Mineev, K.S, Borshchevskiy, V.I. | 登録日 | 2021-03-15 | 公開日 | 2021-08-25 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Modulation of Toll-like receptor 1 intracellular domain structure and activity by Zn 2+ ions. Commun Biol, 4, 2021
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6XWS
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![BU of 6xws by Molmil](/molmil-images/mine/6xws) | Crystal Structure of Drosophila CAL1 1-160 bound to CENP-A/H4 | 分子名称: | Chromosome alignment defect 1,Chromosome alignment defect 1, Histone H3-like centromeric protein cid, Histone H4 | 著者 | Jeyaprakash, A.A, Medina-Pritchard, B, Lazou, V, Zou, J, Byron, O, Abad, M.A, Rappsilber, J, Heun, P. | 登録日 | 2020-01-24 | 公開日 | 2020-04-15 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (4.36 Å) | 主引用文献 | Structural basis for centromere maintenance by Drosophila CENP-A chaperone CAL1. Embo J., 39, 2020
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7Q92
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![BU of 7q92 by Molmil](/molmil-images/mine/7q92) | Crystal Structure of Agrobacterium tumefaciens NADQ, ATP complex. | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, NADQ transcription factor, POTASSIUM ION, ... | 著者 | Cianci, M, Minazzato, G, Heroux, A, Raffaelli, N, Sorci, L, Gasparrini, M. | 登録日 | 2021-11-11 | 公開日 | 2022-11-09 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | 主引用文献 | Bacterial NadQ (COG4111) is a Nudix-like, ATP-responsive regulator of NAD biosynthesis. J.Struct.Biol., 214, 2022
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7QZ9
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![BU of 7qz9 by Molmil](/molmil-images/mine/7qz9) | |
6NKF
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![BU of 6nkf by Molmil](/molmil-images/mine/6nkf) | Crystal Structure of the Lipase Lip_vut4 from Goat Rumen metagenome. | 分子名称: | 1,2-ETHANEDIOL, 2-BUTANOL, DI(HYDROXYETHYL)ETHER, ... | 著者 | Kim, Y, Welk, L, Mukendi, G, Nkhi, G, Motloi, T, Jedrzejczak, R, Feto, N, Joachimiak, A. | 登録日 | 2019-01-07 | 公開日 | 2020-01-22 | 実験手法 | X-RAY DIFFRACTION (2.232 Å) | 主引用文献 | Crystal Structure of the Lipase Lip_vut4 from Goat Rumen metagenome. To Be Published
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5LYU
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![BU of 5lyu by Molmil](/molmil-images/mine/5lyu) | The native crystal structure of 7SK 5'-hairpin | 分子名称: | 7SK RNA, CHLORIDE ION, MAGNESIUM ION, ... | 著者 | Martinez-Zapien, D, Legrand, P, McEwen, A.C, Pasquali, S, Dock-Bregeon, A.-C. | 登録日 | 2016-09-28 | 公開日 | 2017-01-25 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | The crystal structure of the 5 functional domain of the transcription riboregulator 7SK. Nucleic Acids Res., 45, 2017
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8DLB
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![BU of 8dlb by Molmil](/molmil-images/mine/8dlb) | Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z2799209083 | 分子名称: | 1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase | 著者 | Kovalevsky, A.Y, Coates, L, Kneller, D.W. | 登録日 | 2022-07-07 | 公開日 | 2023-05-17 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2. J.Chem.Inf.Model., 63, 2023
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7NYJ
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![BU of 7nyj by Molmil](/molmil-images/mine/7nyj) | Structure of OBP1 from Varroa destructor, form P3<2>21 | 分子名称: | CALCIUM ION, Odorant Binding Protein 1 from Varoa destructor, form P3<2>21, ... | 著者 | Cambillau, C, Amigues, B, Roussel, A, Leone, P, Gaubert, A, Pelosi, P. | 登録日 | 2021-03-22 | 公開日 | 2021-07-07 | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | 主引用文献 | A new non-classical fold of varroa odorant-binding proteins reveals a wide open internal cavity. Sci Rep, 11, 2021
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6NPB
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![BU of 6npb by Molmil](/molmil-images/mine/6npb) | X-ray crystal structure of TmpA, 2-trimethylaminoethylphosphonate hydroxylase, with Fe and 2OG | 分子名称: | 2-OXOGLUTARIC ACID, FE (II) ION, SULFATE ION, ... | 著者 | Rajakovich, L.J, Mitchell, A.J, Boal, A.K. | 登録日 | 2019-01-17 | 公開日 | 2019-03-06 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | A New Microbial Pathway for Organophosphonate Degradation Catalyzed by Two Previously Misannotated Non-Heme-Iron Oxygenases. Biochemistry, 58, 2019
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7NW2
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![BU of 7nw2 by Molmil](/molmil-images/mine/7nw2) | Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-47 | 分子名称: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | Fearon, D, Douangamath, A, Aimon, A, Brandao-Neto, J, Dias, A, Dunnett, L, Gehrtz, P, Gorrie-Stone, T.J, Lukacik, P, Powell, A.J, Skyner, R, Strain-Damerell, C.M, Zaidman, D, London, N, Walsh, M.A, von Delft, F, Covid Moonshot Consortium | 登録日 | 2021-03-16 | 公開日 | 2021-07-07 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 M pro inhibitor. Cell Chem Biol, 28, 2021
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8FRP
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![BU of 8frp by Molmil](/molmil-images/mine/8frp) | Acinetobacter baylyi LptB2FGC | 分子名称: | LPS export ABC transporter permease LptG, Lipopolysaccharide export system ATP-binding protein LptB, Lipopolysaccharide export system permease protein LptF, ... | 著者 | Pahil, K.S, Gilman, M.S.A, Kruse, A.C, Kahne, D. | 登録日 | 2023-01-07 | 公開日 | 2024-01-03 | 最終更新日 | 2024-01-31 | 実験手法 | ELECTRON MICROSCOPY (3.8 Å) | 主引用文献 | A new antibiotic traps lipopolysaccharide in its intermembrane transporter. Nature, 625, 2024
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