6M0K
 
 | | The crystal structure of COVID-19 main protease in complex with an inhibitor 11b | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(2~{S})-3-(3-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | | Authors: | Zhang, B, Zhao, Y, Jin, Z, Liu, X, Yang, H, Liu, H, Rao, Z, Jiang, H. | | Deposit date: | 2020-02-22 | | Release date: | 2020-04-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.504 Å) | | Cite: | Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease.
Science, 368, 2020
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6VHG
 | | Crystal structure of phosphorylated RET tyrosine kinase domain complexed with a pyrazolo[1,5-a]pyrimidine inhibitor | | Descriptor: | 3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine, ACETATE ION, CHLORIDE ION, ... | | Authors: | Lee, C.C, Spraggon, G. | | Deposit date: | 2020-01-09 | | Release date: | 2020-02-26 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.303 Å) | | Cite: | Efficacy and Tolerability of Pyrazolo[1,5-a]pyrimidine RET Kinase Inhibitors for the Treatment of Lung Adenocarcinoma.
Acs Med.Chem.Lett., 11, 2020
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5Z1S
 | | Crystal Structure Analysis of the BRD4(1) | | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-2-methoxy-N-(6-methoxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)benzene-1-sulfonamide, Bromodomain-containing protein 4, ... | | Authors: | Xu, Y, Zhang, Y, Xiang, Q, Song, M, Wang, C. | | Deposit date: | 2017-12-28 | | Release date: | 2019-01-02 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer.
Acs Med.Chem.Lett., 9, 2018
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5Z1R
 | | Crystal Structure Analysis of the BRD4 | | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N-(2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide, Bromodomain-containing protein 4, ... | | Authors: | Xu, Y, Zhang, Y, Xiang, Q, Song, M, Wang, C. | | Deposit date: | 2017-12-28 | | Release date: | 2019-01-02 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer.
Acs Med.Chem.Lett., 9, 2018
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5Z1T
 | | Crystal Structure Analysis of the BRD4(1) | | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N-(6-hydroxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide, Bromodomain-containing protein 4, ... | | Authors: | Xu, Y, Zhang, Y, Xiang, Q, Song, M, Wang, C. | | Deposit date: | 2017-12-28 | | Release date: | 2019-01-02 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer.
Acs Med.Chem.Lett., 9, 2018
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1Z2E
 | | Solution Structure of Bacillus subtilis ArsC in oxidized state | | Descriptor: | Arsenate reductase | | Authors: | Jin, C, Li, Y. | | Deposit date: | 2005-03-08 | | Release date: | 2005-10-04 | | Last modified: | 2022-03-02 | | Method: | SOLUTION NMR | | Cite: | Solution Structures and Backbone Dynamics of Arsenate Reductase from Bacillus subtilis: REVERSIBLE CONFORMATIONAL SWITCH ASSOCIATED WITH ARSENATE REDUCTION
J.Biol.Chem., 280, 2005
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1Z2D
 | | Solution Structure of Bacillus subtilis ArsC in reduced state | | Descriptor: | Arsenate reductase | | Authors: | Jin, C, Li, Y. | | Deposit date: | 2005-03-08 | | Release date: | 2005-10-04 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution Structures and Backbone Dynamics of Arsenate Reductase from Bacillus subtilis: REVERSIBLE CONFORMATIONAL SWITCH ASSOCIATED WITH ARSENATE REDUCTION
J.Biol.Chem., 280, 2005
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6KYB
 | | Crystal structure of Atg18 from Saccharomyces cerevisiae | | Descriptor: | Autophagy-related protein 18 | | Authors: | Tang, D, Lei, Y, Liao, G, Chen, Q, Xu, L, Lu, K, Qi, S. | | Deposit date: | 2019-09-17 | | Release date: | 2020-09-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The crystal structure of Atg18 reveals a new binding site for Atg2 in Saccharomyces cerevisiae.
Cell.Mol.Life Sci., 78, 2021
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5Z9R
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5XXH
 | | Crystal Structure Analysis of the CBP | | Descriptor: | (3S)-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, CREB-binding protein, ... | | Authors: | Xiang, Q, Zhang, Y, Wang, C, Song, M. | | Deposit date: | 2017-07-04 | | Release date: | 2018-06-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Discovery and optimization of 1-(1H-indol-1-yl)ethanone derivatives as CBP/EP300 bromodomain inhibitors for the treatment of castration-resistant prostate cancer.
Eur J Med Chem, 147, 2018
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7P3J
 | | EED in complex with compound 4 | | Descriptor: | 8-[6-[(dimethylamino)methyl]-2-methyl-pyridin-3-yl]-5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one, MAGNESIUM ION, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | | Authors: | Read, J.A. | | Deposit date: | 2021-07-07 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase.
J.Med.Chem., 64, 2021
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7P3C
 | | EED in complex with compound 4 | | Descriptor: | N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, N-[5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide, Polycomb protein EED | | Authors: | Read, J.A. | | Deposit date: | 2021-07-07 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase.
J.Med.Chem., 64, 2021
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7P3G
 | | EED in complex with compound 4 | | Descriptor: | N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, N5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-N8-methyl-N8-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine, Polycomb protein EED | | Authors: | Read, J.A. | | Deposit date: | 2021-07-07 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase.
J.Med.Chem., 64, 2021
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8DNJ
 | | Crystal structure of human KRAS G12C covalently bound with AstraZeneca WO2020/178282A1 compound 76 | | Descriptor: | 1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Mohr, C. | | Deposit date: | 2022-07-11 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors.
J.Comput.Aided Mol.Des., 36, 2022
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8DNI
 | | Crystal structure of human KRAS G12C covalently bound with Araxes WO2020/028706A1 compound I-1 | | Descriptor: | (4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Mohr, C. | | Deposit date: | 2022-07-11 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors.
J.Comput.Aided Mol.Des., 36, 2022
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8DNK
 | | Crystal structure of human KRAS G12C covalently bound with Taiho WO2020/085493A1 compound 6 | | Descriptor: | 2-{[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl}-4-chloro-1-methyl-N-(1-propanoylazetidin-3-yl)-1H-imidazole-5-carboxamide, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Mohr, C. | | Deposit date: | 2022-07-11 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors.
J.Comput.Aided Mol.Des., 36, 2022
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7AQE
 | | Structure of SARS-CoV-2 Main Protease bound to UNC-2327 | | Descriptor: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Guenther, S, Reinke, P, Meents, A. | | Deposit date: | 2020-10-21 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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6L8Q
 | | Complex structure of bat CD26 and MERS-RBD | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ... | | Authors: | Yuan, Y. | | Deposit date: | 2019-11-07 | | Release date: | 2019-12-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Molecular Basis of Binding between Middle East Respiratory Syndrome Coronavirus and CD26 from Seven Bat Species.
J.Virol., 94, 2020
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6ZHW
 | | Ultrafast Structural Response to Charge Redistribution Within a Photosynthetic Reaction Centre - 1 ps structure | | Descriptor: | 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL B, BACTERIOPHEOPHYTIN B, ... | | Authors: | Baath, P, Dods, R, Branden, G, Neutze, R. | | Deposit date: | 2020-06-23 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Ultrafast structural changes within a photosynthetic reaction centre.
Nature, 589, 2021
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6ZI6
 | | Ultrafast Structural Response to Charge Redistribution Within a Photosynthetic Reaction Centre - 20 ps structure | | Descriptor: | 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL B, BACTERIOPHEOPHYTIN B, ... | | Authors: | Baath, P, Dods, R, Braenden, G, Neutze, R. | | Deposit date: | 2020-06-24 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Ultrafast structural changes within a photosynthetic reaction centre.
Nature, 589, 2021
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6ZI9
 | | Ultrafast Structural Response to Charge Redistribution Within a Photosynthetic Reaction Centre - 300 ps (b) structure | | Descriptor: | 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL B, BACTERIOPHEOPHYTIN B, ... | | Authors: | Baath, P, Dods, R, Braenden, G, Neutze, R. | | Deposit date: | 2020-06-25 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Ultrafast structural changes within a photosynthetic reaction centre.
Nature, 589, 2021
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6ZID
 | | Ultrafast Structural Response to Charge Redistribution Within a Photosynthetic Reaction Centre - 5 ps (b) structure | | Descriptor: | 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL B, BACTERIOPHEOPHYTIN B, ... | | Authors: | Baath, P, Dods, R, Braenden, G, Neutze, R. | | Deposit date: | 2020-06-25 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Ultrafast structural changes within a photosynthetic reaction centre.
Nature, 589, 2021
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6ZI4
 | | Ultrafast Structural Response to Charge Redistribution Within a Photosynthetic Reaction Centre - 5 ps (a) structure | | Descriptor: | 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL B, BACTERIOPHEOPHYTIN B, ... | | Authors: | Baath, P, Dods, R, Braenden, G, Neutze, R. | | Deposit date: | 2020-06-24 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Ultrafast structural changes within a photosynthetic reaction centre.
Nature, 589, 2021
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6ZI5
 | | Ultrafast Structural Response to Charge Redistribution Within a Photosynthetic Reaction Centre - 300 ps (a) structure | | Descriptor: | 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL B, BACTERIOPHEOPHYTIN B, ... | | Authors: | Baath, P, Dods, R, Braenden, G, Neutze, R. | | Deposit date: | 2020-06-24 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Ultrafast structural changes within a photosynthetic reaction centre.
Nature, 589, 2021
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6ZIA
 | | Ultrafast Structural Response to Charge Redistribution Within a Photosynthetic Reaction Centre - 8 us structure | | Descriptor: | 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL B, BACTERIOPHEOPHYTIN B, ... | | Authors: | Baath, P, Dods, R, Braenden, G, Neutze, R. | | Deposit date: | 2020-06-25 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Ultrafast structural changes within a photosynthetic reaction centre.
Nature, 589, 2021
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