6N0X
 
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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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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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