7TIY
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![BU of 7tiy by Molmil](/molmil-images/mine/7tiy) | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-48 | 分子名称: | (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[(2,4,5-trifluorophenyl)methoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | 著者 | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | 登録日 | 2022-01-14 | 公開日 | 2022-05-04 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19. Nat Commun, 13, 2022
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6ZMP
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4WUV
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![BU of 4wuv by Molmil](/molmil-images/mine/4wuv) | Crystal Structure of a putative D-Mannonate oxidoreductase from Haemophilus influenza (Avi_5165, TARGET EFI-513796) with bound NAD | 分子名称: | 1,2-ETHANEDIOL, 2-hydroxycyclohexanecarboxyl-CoA dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | 著者 | Yadava, U, Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C. | 登録日 | 2014-11-03 | 公開日 | 2014-11-26 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.551 Å) | 主引用文献 | Crystal structure of a putative D-Mannonate oxidoreductase from Haemophilus influenza (Avi_5165, TARGET EFI-513796) with bound NAD To be published
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6WAG
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![BU of 6wag by Molmil](/molmil-images/mine/6wag) | Crystal Structure of SmcR S76A from Vibrio Vulnificus | 分子名称: | 1,2-ETHANEDIOL, LuxR family transcriptional regulator, SULFATE ION | 著者 | Newman, J.D, Russell, M.M, Gonzalez-Gutierrez, G, van Kessel, J.C. | 登録日 | 2020-03-25 | 公開日 | 2020-06-17 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.575 Å) | 主引用文献 | The DNA binding domain of the Vibrio vulnificus SmcR transcription factor is flexible and binds diverse DNA sequences. Nucleic Acids Res., 49, 2021
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6QA1
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![BU of 6qa1 by Molmil](/molmil-images/mine/6qa1) | ERK2 mini-fragment binding | 分子名称: | Mitogen-activated protein kinase 1, SULFATE ION, pyridin-2-amine | 著者 | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | 登録日 | 2018-12-18 | 公開日 | 2019-06-26 | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | 主引用文献 | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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7TIW
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![BU of 7tiw by Molmil](/molmil-images/mine/7tiw) | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB54 | 分子名称: | (1S,2S)-2-[(N-{[(2-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, PHOSPHATE ION | 著者 | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | 登録日 | 2022-01-14 | 公開日 | 2022-05-04 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | 主引用文献 | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19. Nat Commun, 13, 2022
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7TIU
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![BU of 7tiu by Molmil](/molmil-images/mine/7tiu) | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB46 | 分子名称: | (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, MAGNESIUM ION, ... | 著者 | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | 登録日 | 2022-01-14 | 公開日 | 2022-05-04 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19. Nat Commun, 13, 2022
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7TIZ
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![BU of 7tiz by Molmil](/molmil-images/mine/7tiz) | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-63 | 分子名称: | (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[3-(trifluoromethyl)phenyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | 著者 | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | 登録日 | 2022-01-14 | 公開日 | 2022-05-04 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19. Nat Commun, 13, 2022
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6YAP
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![BU of 6yap by Molmil](/molmil-images/mine/6yap) | Crystal structure of ZmCKO4a in complex with inhibitor 1-(3-Chloro-5-trifluoromethoxy-phenyl)-3-[2-(2-hydroxy-ethyl)-phenyl]-urea | 分子名称: | 1,2-ETHANEDIOL, 1-(3-Chloro-5-trifluoromethoxy-phenyl)-3-[2-(2-hydroxy-ethyl)-phenyl]-urea, Cytokinin dehydrogenase 4, ... | 著者 | Kopecny, D, Briozzo, P, Morera, S. | 登録日 | 2020-03-12 | 公開日 | 2020-10-14 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Diphenylurea-derived cytokinin oxidase/dehydrogenase inhibitors for biotechnology and agriculture. J.Exp.Bot., 72, 2021
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4WXP
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6BOQ
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![BU of 6boq by Molmil](/molmil-images/mine/6boq) | Human APE1 substrate complex with an A/A mismatch adjacent the THF | 分子名称: | 1,2-ETHANEDIOL, 21-mer DNA, DNA-(apurinic or apyrimidinic site) lyase | 著者 | Freudenthal, B.D, Whitaker, A.M, Fairlamb, M.S. | 登録日 | 2017-11-20 | 公開日 | 2018-08-15 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Apurinic/apyrimidinic (AP) endonuclease 1 processing of AP sites with 5' mismatches. Acta Crystallogr D Struct Biol, 74, 2018
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4WZA
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![BU of 4wza by Molmil](/molmil-images/mine/4wza) | Asymmetric Nucleotide Binding in the Nitrogenase Complex | 分子名称: | 3-HYDROXY-3-CARBOXY-ADIPIC ACID, ADENOSINE-5'-DIPHOSPHATE, FE (III) ION, ... | 著者 | Tezcan, F.A, Kaiser, J.T, Howard, J.B, Rees, D.C. | 登録日 | 2014-11-19 | 公開日 | 2014-12-31 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.8995 Å) | 主引用文献 | Structural evidence for asymmetrical nucleotide interactions in nitrogenase. J.Am.Chem.Soc., 137, 2015
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6PVA
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![BU of 6pva by Molmil](/molmil-images/mine/6pva) | The structure of NTMT1 in complex with compound 11 | 分子名称: | AMINO GROUP-()-LYSINE-()-LYSINE-()-PROLINE-()-AMINO-ACETALDEHYDE-()-5'-{[(3S)-3-amino-3-carboxypropyl](3-aminopropyl)amino}-5'-deoxyadenosine, N-terminal Xaa-Pro-Lys N-methyltransferase 1 | 著者 | Noinaj, N, Chen, D, Huang, R. | 登録日 | 2019-07-20 | 公開日 | 2020-08-19 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | The structure of NTMT1 in complex with compound 11 To Be published
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6Y5N
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![BU of 6y5n by Molmil](/molmil-images/mine/6y5n) | RING-DTC domain of Deltex1 | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, E3 ubiquitin-protein ligase DTX1, ... | 著者 | Gabrielsen, M, Buetow, L, Huang, D.T. | 登録日 | 2020-02-25 | 公開日 | 2020-09-30 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | 主引用文献 | Structural insights into ADP-ribosylation of ubiquitin by Deltex family E3 ubiquitin ligases. Sci Adv, 6, 2020
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6FWL
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![BU of 6fwl by Molmil](/molmil-images/mine/6fwl) | Structure of an E333Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex alpha-Glc-1,3-(1,2-anhydro-carba-mannose) | 分子名称: | (1~{S},2~{S},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3-diol, ACETATE ION, Glycosyl hydrolase family 71, ... | 著者 | Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J. | 登録日 | 2018-03-06 | 公開日 | 2019-09-18 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | 主引用文献 | An Epoxide Intermediate in Glycosidase Catalysis. Acs Cent.Sci., 6, 2020
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6PVJ
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![BU of 6pvj by Molmil](/molmil-images/mine/6pvj) | Crystal structure of PhqK in complex with malbrancheamide C | 分子名称: | (5aS,12aS,13aS)-9-bromo-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, FAD monooxygenase, FLAVIN-ADENINE DINUCLEOTIDE | 著者 | Fraley, A.E, Smith, J.L, Sherman, D.H. | 登録日 | 2019-07-20 | 公開日 | 2020-01-22 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Molecular Basis for Spirocycle Formation in the Paraherquamide Biosynthetic Pathway. J.Am.Chem.Soc., 142, 2020
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6W24
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![BU of 6w24 by Molmil](/molmil-images/mine/6w24) | ClpA Engaged2 State bound to RepA-GFP (Focused Classification) | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent Clp protease ATP-binding subunit ClpA, ... | 著者 | Lopez, K.L, Rizo, A.N, Tse, E, Lin, J, Scull, N.W, Thwin, A.C, Lucius, A.L, Shorter, J, Southworth, D.R. | 登録日 | 2020-03-04 | 公開日 | 2020-05-06 | 最終更新日 | 2024-03-06 | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | 主引用文献 | Conformational plasticity of the ClpAP AAA+ protease couples protein unfolding and proteolysis. Nat.Struct.Mol.Biol., 27, 2020
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5SZS
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![BU of 5szs by Molmil](/molmil-images/mine/5szs) | Glycan shield and epitope masking of a coronavirus spike protein observed by cryo-electron microscopy | 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, Spike glycoprotein, ... | 著者 | Walls, A.C, Tortorici, M.A, Frenz, B, Snijder, J, Li, W, Rey, F.A, DiMaio, F, Bosch, B.J, Veesler, D. | 登録日 | 2016-08-15 | 公開日 | 2016-09-14 | 最終更新日 | 2020-07-29 | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | 主引用文献 | Glycan shield and epitope masking of a coronavirus spike protein observed by cryo-electron microscopy. Nat.Struct.Mol.Biol., 23, 2016
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6VLX
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7TIA
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![BU of 7tia by Molmil](/molmil-images/mine/7tia) | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-14 | 分子名称: | 3C-like proteinase nsp5, THIOCYANATE ION, benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate | 著者 | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | 登録日 | 2022-01-13 | 公開日 | 2022-05-04 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | 主引用文献 | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19. Nat Commun, 13, 2022
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5KD4
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![BU of 5kd4 by Molmil](/molmil-images/mine/5kd4) | Crystal Structure of Murine MHC-I H-2Dd in complex with Murine Beta2-Microglobulin and a Variant of Peptide (PVI10) of HIV gp120 MN Isolate (IGPGRAFYVI) | 分子名称: | Beta-2-microglobulin, H-2 class I histocompatibility antigen, D-D alpha chain, ... | 著者 | Jiang, J, Natarajan, K, Margulies, D. | 登録日 | 2016-06-07 | 公開日 | 2017-10-11 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | 主引用文献 | Effects of Cross-Presentation, Antigen Processing, and Peptide Binding in HIV Evasion of T Cell Immunity. J. Immunol., 200, 2018
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7AMP
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![BU of 7amp by Molmil](/molmil-images/mine/7amp) | Crystal structure of the complex of HuJovi-1 Fab with the human A6 T-cell receptor TRBC1 | 分子名称: | Alpha chain of A6 T-cell receptor, Beta chain 1 of A6 T-cell receptor TRBC1, CHLORIDE ION, ... | 著者 | Ferrari, M, Bulek, A, Bughda, R, Jha, R, Welin, M, Logan, D.T, Sewell, A, Onuoha, S, Pule, M. | 登録日 | 2020-10-09 | 公開日 | 2022-04-20 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | 主引用文献 | Structure-Guided Engineering of Immunotherapies Targeting TRBC1 and TRBC2 in T Cell Malignancies Res Sq, 2022
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7TIX
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![BU of 7tix by Molmil](/molmil-images/mine/7tix) | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB56 | 分子名称: | 3C-like proteinase nsp5, MAGNESIUM ION, N~2~-{[(naphthalen-2-yl)methoxy]carbonyl}-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | 著者 | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | 登録日 | 2022-01-14 | 公開日 | 2022-05-04 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19. Nat Commun, 13, 2022
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7AMQ
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![BU of 7amq by Molmil](/molmil-images/mine/7amq) | Crystal structure of the complex of HuJovi-1 Fab with the human TRBC2 | 分子名称: | CHLORIDE ION, GLYCEROL, Human A6 T-cell receptor alpha chain, ... | 著者 | Ferrari, M, Bulek, A, Bughda, R, Jha, R, Welin, M, Logan, D.T, Sewell, A, Onuoha, S, Pule, M. | 登録日 | 2020-10-09 | 公開日 | 2022-04-20 | 最終更新日 | 2022-04-27 | 実験手法 | X-RAY DIFFRACTION (2.353 Å) | 主引用文献 | Structure-Guided Engineering of Immunotherapies Targeting TRBC1 and TRBC2 in T Cell Malignancies Res Sq, 2022
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6Y8L
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![BU of 6y8l by Molmil](/molmil-images/mine/6y8l) | Mycobacterium thermoresistibile GyrB21 in complex with novobiocin | 分子名称: | 1,2-ETHANEDIOL, DNA gyrase subunit B, NOVOBIOCIN, ... | 著者 | Henderson, S.R, Stevenson, C.E.M, Malone, B, Zholnerovych, Y, Mitchenall, L.A, Pichowicz, M, McGarry, D.H, Cooper, I.R, Charrier, C, Salisbury, A, Lawson, D.M, Maxwell, A. | 登録日 | 2020-03-05 | 公開日 | 2020-08-12 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Structural and mechanistic analysis of ATPase inhibitors targeting mycobacterial DNA gyrase. J.Antimicrob.Chemother., 75, 2020
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