8IFS
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![BU of 8ifs by Molmil](/molmil-images/mine/8ifs) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 7 | Descriptor: | (8~{S})-7-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IFT
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![BU of 8ift by Molmil](/molmil-images/mine/8ift) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 10 | Descriptor: | (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2S)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IFR
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![BU of 8ifr by Molmil](/molmil-images/mine/8ifr) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3 | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-5-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]hex-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IGX
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![BU of 8igx by Molmil](/molmil-images/mine/8igx) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 9 (simnotrelvir, SIM0417, SSD8432) | Descriptor: | (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-21 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IGY
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![BU of 8igy by Molmil](/molmil-images/mine/8igy) | SARS-CoV-2 3CL protease (3CLpro) in complex with nirmatrelvir | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-21 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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2PFB
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![BU of 2pfb by Molmil](/molmil-images/mine/2pfb) | |
2PEX
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![BU of 2pex by Molmil](/molmil-images/mine/2pex) | |
3GRF
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![BU of 3grf by Molmil](/molmil-images/mine/3grf) | |
6ILU
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![BU of 6ilu by Molmil](/molmil-images/mine/6ilu) | Endolysin LysPBC5 CBD | Descriptor: | 1,2-ETHANEDIOL, Lysin, SULFATE ION | Authors: | Suh, J.Y, Ryu, K.S, Ryu, S, Lee, K.O, Kong, M.S, Bae, J.W, Kim, I.T. | Deposit date: | 2018-10-19 | Release date: | 2019-07-31 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | Structural Basis for Cell-Wall Recognition by Bacteriophage PBC5 Endolysin. Structure, 27, 2019
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6C0B
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![BU of 6c0b by Molmil](/molmil-images/mine/6c0b) | Structural basis for recognition of frizzled proteins by Clostridium difficile toxin B | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Frizzled-2, MALONATE ION, ... | Authors: | Chen, P, Lam, K, Jin, R. | Deposit date: | 2017-12-28 | Release date: | 2018-05-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis for recognition of frizzled proteins byClostridium difficiletoxin B. Science, 360, 2018
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7JHX
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![BU of 7jhx by Molmil](/molmil-images/mine/7jhx) | Crystal structure of hEPG5 LIR/GABARAPL1 complex | Descriptor: | Ectopic P granules protein 5 homolog, Gamma-aminobutyric acid receptor-associated protein-like 1, SULFATE ION | Authors: | Cheung, Y.W.S, Yip, C.K. | Deposit date: | 2020-07-21 | Release date: | 2021-03-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Insights on autophagosome-lysosome tethering from structural and biochemical characterization of human autophagy factor EPG5. Commun Biol, 4, 2021
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3V44
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![BU of 3v44 by Molmil](/molmil-images/mine/3v44) | |
4Q6G
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![BU of 4q6g by Molmil](/molmil-images/mine/4q6g) | Crystal Structure of the C-terminal domain of AcKRS-1 bound with N-acetyl-lysine and ADPNP | Descriptor: | 1,2-ETHANEDIOL, N(6)-ACETYLLYSINE, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Eiler, D.R, Kavran, J, Steitz, T.A. | Deposit date: | 2014-04-22 | Release date: | 2014-11-12 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Polyspecific pyrrolysyl-tRNA synthetases from directed evolution. Proc.Natl.Acad.Sci.USA, 111, 2014
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2MUN
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![BU of 2mun by Molmil](/molmil-images/mine/2mun) | |
2BHJ
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![BU of 2bhj by Molmil](/molmil-images/mine/2bhj) | murine iNO synthase with coumarin inhibitor | Descriptor: | 7,8-DIHYDROBIOPTERIN, NITRIC OXIDE SYNTHASE, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Mathieu, M, Guilloteau, J.P. | Deposit date: | 2005-01-12 | Release date: | 2005-03-31 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Design, Synthesis and Characterization of a Novel Class of Coumarin-Based Inhibitors of Inducible Nitric Oxide Synthase Bioorg.Med.Chem., 13, 2005
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5YHR
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![BU of 5yhr by Molmil](/molmil-images/mine/5yhr) | Crystal structure of the anti-CRISPR protein, AcrF2 | Descriptor: | Anti-CRISPR protein 30, CALCIUM ION | Authors: | Hong, S, Ka, D, Bae, E. | Deposit date: | 2017-09-29 | Release date: | 2018-02-07 | Last modified: | 2019-02-20 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | CRISPR RNA and anti-CRISPR protein binding to theXanthomonas albilineansCsy1-Csy2 heterodimer in the type I-F CRISPR-Cas system J. Biol. Chem., 293, 2018
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4EO6
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![BU of 4eo6 by Molmil](/molmil-images/mine/4eo6) | |
2OF0
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![BU of 2of0 by Molmil](/molmil-images/mine/2of0) | X-ray crystal structure of beta secretase complexed with compound 5 | Descriptor: | (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Patel, S. | Deposit date: | 2007-01-02 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Application of fragment screening by X-ray crystallography to beta-Secretase. J.Med.Chem., 50, 2007
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2OHN
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![BU of 2ohn by Molmil](/molmil-images/mine/2ohn) | |
2OHM
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![BU of 2ohm by Molmil](/molmil-images/mine/2ohm) | |
4TQF
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![BU of 4tqf by Molmil](/molmil-images/mine/4tqf) | Crystal Structure of the C-terminal domain of IFRS bound with 2-(5-bromothienyl)-L-Ala and ATP | Descriptor: | 1,2-ETHANEDIOL, 3-(5-bromothiophen-2-yl)-L-alanine, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Nakamura, A, O'Donoghue, P, Soll, D. | Deposit date: | 2014-06-11 | Release date: | 2014-11-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7143 Å) | Cite: | Polyspecific pyrrolysyl-tRNA synthetases from directed evolution. Proc.Natl.Acad.Sci.USA, 111, 2014
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4EO8
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![BU of 4eo8 by Molmil](/molmil-images/mine/4eo8) | HCV NS5B polymerase inhibitors: Tri-substituted acylhydrazines as tertiary amide bioisosteres | Descriptor: | 5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid, RNA-directed RNA polymerase | Authors: | Appleby, T.C, Canales, E, Watkins, W.J. | Deposit date: | 2012-04-13 | Release date: | 2012-06-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.798 Å) | Cite: | Tri-substituted acylhydrazines as tertiary amide bioisosteres: HCV NS5B polymerase inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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2OHK
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![BU of 2ohk by Molmil](/molmil-images/mine/2ohk) | |
2OHL
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![BU of 2ohl by Molmil](/molmil-images/mine/2ohl) | |
4TQD
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![BU of 4tqd by Molmil](/molmil-images/mine/4tqd) | Crystal Structure of the C-terminal domain of IFRS bound with 3-iodo-L-Phe and ATP | Descriptor: | 1,2-ETHANEDIOL, 3-iodo-L-phenylalanine, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Nakamura, A, O'Donoghue, P, Soll, D. | Deposit date: | 2014-06-11 | Release date: | 2014-11-12 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1429 Å) | Cite: | Polyspecific pyrrolysyl-tRNA synthetases from directed evolution. Proc.Natl.Acad.Sci.USA, 111, 2014
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