6N0X
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8E5Z
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![BU of 8e5z by Molmil](/molmil-images/mine/8e5z) | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl sulfonyl benzene inhibitor | Descriptor: | (1R,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | Authors: | Lovell, S, Liu, L, Battaile, K.P, Miller, M.J, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8PHN
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7PB5
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![BU of 7pb5 by Molmil](/molmil-images/mine/7pb5) | Crystal structure of CD73 in complex with UMP in the open form | Descriptor: | 5'-nucleotidase, CALCIUM ION, GLYCEROL, ... | Authors: | Scaletti, E.R, Strater, N. | Deposit date: | 2021-07-30 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives. Purinergic Signal, 17, 2021
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7WCC
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![BU of 7wcc by Molmil](/molmil-images/mine/7wcc) | Oxidase ChaP-D49L/Q91C mutant | Descriptor: | ChaP, FE (III) ION | Authors: | Sun, M.X, Zheng, W, Wang, Y.S, Zhu, J.P, Tan, R.X. | Deposit date: | 2021-12-19 | Release date: | 2023-05-24 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Oxidase ChaP-D49L/Q91C mutant To Be Published
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6N2F
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7P2F
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8DRW
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![BU of 8drw by Molmil](/molmil-images/mine/8drw) | Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp9-nsp10 (C9) cut site sequence | Descriptor: | DI(HYDROXYETHYL)ETHER, Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site, PENTAETHYLENE GLYCOL, ... | Authors: | Lee, J, Kenward, C, Worrall, L.J, Vuckovic, M, Paetzel, M, Strynadka, N.C.J. | Deposit date: | 2022-07-21 | Release date: | 2022-09-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation. Nat Commun, 13, 2022
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8E64
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![BU of 8e64 by Molmil](/molmil-images/mine/8e64) | Crystal structure of SARS-CoV-2 3CL protease in complex with a benzimidazole dimethyl sulfane inhibitor | Descriptor: | (1S,2S)-2-{[N-({2-[(1H-benzimidazol-2-yl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1~{R},2~{S})-2-[[(2~{S})-2-[[2-(1~{H}-benzimidazol-2-ylsulfanyl)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid;molecular oxygen, 3C-like proteinase | Authors: | Lovell, S, Liu, L, Battaile, K.P, Madden, T.K, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8PRB
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8PRF
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5A9I
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![BU of 5a9i by Molmil](/molmil-images/mine/5a9i) | Crystal structure of the extracellular domain of PepT2 | Descriptor: | CITRIC ACID, GLYCEROL, SOLUTE CARRIER FAMILY 15 MEMBER 2 | Authors: | Beale, J.H, Newstead, S. | Deposit date: | 2015-07-21 | Release date: | 2015-09-09 | Last modified: | 2019-10-09 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Crystal Structures of the Extracellular Domain from Pept1 and Pept2 Provide Novel Insights Into Mammalian Peptide Transport Structure, 23, 2015
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7PBA
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![BU of 7pba by Molmil](/molmil-images/mine/7pba) | Crystal structure of CD73 in complex with IMP in the open form | Descriptor: | 5'-nucleotidase, CALCIUM ION, GLYCEROL, ... | Authors: | Scaletti, E.R, Strater, N. | Deposit date: | 2021-08-01 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives. Purinergic Signal, 17, 2021
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8DQS
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![BU of 8dqs by Molmil](/molmil-images/mine/8dqs) | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023032 | Descriptor: | 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[4-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | Deposit date: | 2022-07-19 | Release date: | 2022-09-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023032 To Be Published
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8PRD
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8E1Q
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![BU of 8e1q by Molmil](/molmil-images/mine/8e1q) | The crystal structure of the I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023044 | Descriptor: | 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | Deposit date: | 2022-08-11 | Release date: | 2022-09-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The crystal structure of the I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023044 To Be Published
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6PAO
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6N2W
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![BU of 6n2w by Molmil](/molmil-images/mine/6n2w) | The structure of Stable-5-Lipoxygenase bound to NDGA | Descriptor: | 4-[(2R,3S)-3-[(3,4-DIHYDROXYPHENYL)METHYL]-2-METHYLBUTYL]BENZENE-1,2-DIOL, Arachidonate 5-lipoxygenase, FE (II) ION | Authors: | Newcomer, M.E, Gilbert, N.C, Neau, D.B. | Deposit date: | 2018-11-14 | Release date: | 2020-05-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Structural and mechanistic insights into 5-lipoxygenase inhibition by natural products. Nat.Chem.Biol., 16, 2020
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8PRC
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5AE2
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![BU of 5ae2 by Molmil](/molmil-images/mine/5ae2) | Ether Lipid-Generating Enzyme AGPS in complex with inhibitor 1e | Descriptor: | 3-(2-fluorophenyl)-2-methyl-N-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)methyl)acrylamide, ALKYLDIHYDROXYACETONEPHOSPHATE SYNTHASE, PEROXISOMAL, ... | Authors: | Piano, V, Benjamin, D.I, Valente, S, Nenci, S, Marrocco, B, Mai, A, Aliverti, A, Nomura, D.K, Mattevi, A. | Deposit date: | 2015-08-25 | Release date: | 2015-09-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Inhibitors for the Ether Lipid-Generating Enzyme Agps as Anti-Cancer Agents. Acs Chem.Biol., 10, 2015
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6V4V
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6P8T
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![BU of 6p8t by Molmil](/molmil-images/mine/6p8t) | Acinetobacter baumannii tRNA synthetase in complex with compound 1 | Descriptor: | MAGNESIUM ION, N-benzyl-2-(cyclohex-1-en-1-yl)ethan-1-amine, Phenylalanine--tRNA ligase alpha subunit, ... | Authors: | Kahne, D, Baidin, V, Owens, T.W. | Deposit date: | 2019-06-07 | Release date: | 2020-11-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Simple Secondary Amines Inhibit Growth of Gram-Negative Bacteria through Highly Selective Binding to Phenylalanyl-tRNA Synthetase. J.Am.Chem.Soc., 143, 2021
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7U2R
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![BU of 7u2r by Molmil](/molmil-images/mine/7u2r) | Structure of Paenibacillus sp. J14 Apyc1 | Descriptor: | Apyc1, ZINC ION | Authors: | Hobbs, S.J, Wein, T, Lu, A, Morehouse, B.R, Schnabel, J, Sorek, R, Kranzusch, P.J. | Deposit date: | 2022-02-24 | Release date: | 2022-04-20 | Last modified: | 2022-06-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Phage anti-CBASS and anti-Pycsar nucleases subvert bacterial immunity. Nature, 605, 2022
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7P53
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7PA4
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![BU of 7pa4 by Molmil](/molmil-images/mine/7pa4) | Crystal structure of CD73 in complex with CMP in the open form | Descriptor: | 5'-nucleotidase, CALCIUM ION, CHLORIDE ION, ... | Authors: | Scaletti, E.R, Strater, N. | Deposit date: | 2021-07-28 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives. Purinergic Signal, 17, 2021
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