6KSL
| Staphylococcus aureus lipase - S116A inactive mutant | Descriptor: | CALCIUM ION, LAURIC ACID, Lipase 2, ... | Authors: | Kitadokoro, K, Tanaka, M, Kamitani, S. | Deposit date: | 2019-08-24 | Release date: | 2020-04-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Crystal structure of pathogenic Staphylococcus aureus lipase complex with the anti-obesity drug orlistat. Sci Rep, 10, 2020
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5B6X
| A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 760 ns after photoexcitation | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | Deposit date: | 2016-06-02 | Release date: | 2016-12-21 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin Science, 354, 2016
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5B6V
| A three dimensional movie of structural changes in bacteriorhodopsin: resting state structure | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Nango, E, Royant, A, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | Deposit date: | 2016-06-02 | Release date: | 2016-12-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin Science, 354, 2016
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5B6Z
| A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 1.725 ms us after photoexcitation | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | Deposit date: | 2016-06-02 | Release date: | 2016-12-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin Science, 354, 2016
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5WS6
| Native XFEL structure of Photosystem II (preflash two-flash dataset | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Suga, M, Shen, J.R. | Deposit date: | 2016-12-05 | Release date: | 2017-03-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Light-induced structural changes and the site of O=O bond formation in PSII caught by XFEL. Nature, 543, 2017
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5H2L
| A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 5.25 us after photoexcitation | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | Deposit date: | 2016-10-15 | Release date: | 2016-12-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin Science, 354, 2016
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5GTI
| Native XFEL structure of photosystem II (two flash dataset) | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Suga, M, Shen, J.R. | Deposit date: | 2016-08-20 | Release date: | 2017-03-15 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Light-induced structural changes and the site of O=O bond formation in PSII caught by XFEL. Nature, 543, 2017
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5H2N
| A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 95.2 us after photoexcitation | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | Deposit date: | 2016-10-15 | Release date: | 2016-12-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin Science, 354, 2016
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5H2M
| A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 13.8 us after photoexcitation | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | Deposit date: | 2016-10-15 | Release date: | 2016-12-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin Science, 354, 2016
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5H2J
| A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 290 ns after photoexcitation | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | Deposit date: | 2016-10-15 | Release date: | 2016-12-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin Science, 354, 2016
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5WS5
| Native XFEL structure of photosystem II (preflash dark dataset) | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Suga, M, Shen, J.R. | Deposit date: | 2016-12-05 | Release date: | 2017-03-15 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Light-induced structural changes and the site of O=O bond formation in PSII caught by XFEL. Nature, 543, 2017
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5H2P
| A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 657 us after photoexcitation | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | Deposit date: | 2016-10-15 | Release date: | 2016-12-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin Science, 354, 2016
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5H2H
| A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 40 ns after photoexcitation | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | Deposit date: | 2016-10-15 | Release date: | 2016-12-21 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin Science, 354, 2016
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8QV7
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8R12
| Structure of compound 8 bound to SARS-CoV-2 main protease | Descriptor: | 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Mac Sweeney, A, Hazemann, J. | Deposit date: | 2023-11-01 | Release date: | 2024-02-07 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (1.587 Å) | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches. Rsc Med Chem, 15, 2024
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8R11
| Structure of compound 7 bound to SARS-CoV-2 main protease | Descriptor: | 1,2-ETHANEDIOL, 1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | Authors: | Mac Sweeney, A, Hazemann, J. | Deposit date: | 2023-11-01 | Release date: | 2024-02-07 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches. Rsc Med Chem, 15, 2024
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8R14
| Structure of compound 11 bound to SARS-CoV-2 main protease | Descriptor: | (5-chloranylpyridin-3-yl)-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone, 3C-like proteinase, BROMIDE ION, ... | Authors: | Mac Sweeney, A, Hazemann, J. | Deposit date: | 2023-11-01 | Release date: | 2024-02-07 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (1.336 Å) | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches. Rsc Med Chem, 15, 2024
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8R16
| Structure of compound 12 bound to SARS-CoV-2 main protease | Descriptor: | 1,2-ETHANEDIOL, 1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | Authors: | Mac Sweeney, A, Hazemann, J. | Deposit date: | 2023-11-01 | Release date: | 2024-02-07 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches. Rsc Med Chem, 15, 2024
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5H2K
| A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 2 us after photoexcitation | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | Deposit date: | 2016-10-15 | Release date: | 2016-12-21 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin Science, 354, 2016
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5H2I
| A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 110 ns after photoexcitation | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | Deposit date: | 2016-10-15 | Release date: | 2016-12-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin Science, 354, 2016
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5B6Y
| A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 36.2 us after photoexcitation | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | Deposit date: | 2016-06-02 | Release date: | 2016-12-21 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin Science, 354, 2016
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8R5R
| Structure of apo TDO with a bound inhibitor | Descriptor: | 3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline, Tryptophan 2,3-dioxygenase, alpha-methyl-L-tryptophan | Authors: | Wicki, M, Mac Sweeney, A. | Deposit date: | 2023-11-17 | Release date: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.078 Å) | Cite: | Discovery and binding mode of a small molecule inhibitor of the apo form of human TDO2 Biorxiv, 2024
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5B6W
| A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 16 ns after photoexcitation | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | Deposit date: | 2016-06-02 | Release date: | 2016-12-21 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin Science, 354, 2016
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8R5Q
| Structure of apo TDO with a bound inhibitor | Descriptor: | 3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline, Tryptophan 2,3-dioxygenase, alpha-methyl-L-tryptophan | Authors: | Wicki, M, Mac Sweeney, A. | Deposit date: | 2023-11-17 | Release date: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Discovery and binding mode of a small molecule inhibitor of the apo form of human TDO2 Biorxiv, 2024
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5GTH
| Native XFEL structure of photosystem II (dark dataset) | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Suga, M, Shen, J.R. | Deposit date: | 2016-08-20 | Release date: | 2017-03-15 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Light-induced structural changes and the site of O=O bond formation in PSII caught by XFEL. Nature, 543, 2017
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