7SS8
| Human P300 complexed with a proline-based inhibitor | Descriptor: | 1,2-ETHANEDIOL, 1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-{[3-(methylcarbamoyl)phenyl]methyl}-D-prolinamide, Histone acetyltransferase p300, ... | Authors: | Shewchuk, L.M, Reid, R.A. | Deposit date: | 2021-11-10 | Release date: | 2022-11-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of Proline-Based p300/CBP Inhibitors Using DNA-Encoded Library Technology in Combination with High-Throughput Screening. J.Med.Chem., 65, 2022
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4H3G
| Structure of BACE Bound to 2-((7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-2-imino-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-6(2H)-yl)nicotinonitrile | Descriptor: | 2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | Authors: | Strickland, C, Mandal, M. | Deposit date: | 2012-09-13 | Release date: | 2012-11-07 | Last modified: | 2012-11-21 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. J.Med.Chem., 55, 2012
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4HA5
| Structure of BACE Bound to (S)-3-(5-(2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl)thiophen-3-yl)benzonitrile | Descriptor: | 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | Authors: | Strickland, C, Mandal, M. | Deposit date: | 2012-09-25 | Release date: | 2012-10-17 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. J.Med.Chem., 55, 2012
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4H1E
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4IM2
| Structure of Tank-Binding Kinase 1 | Descriptor: | CHLORIDE ION, N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide, Serine/threonine-protein kinase TBK1 | Authors: | Tu, D, Eck, M.J. | Deposit date: | 2013-01-01 | Release date: | 2013-03-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5001 Å) | Cite: | Structure and ubiquitination-dependent activation of TANK-binding kinase 1. Cell Rep, 3, 2013
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4IM0
| Structure of Tank-Binding Kinase 1 | Descriptor: | N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide, Serine/threonine-protein kinase TBK1 | Authors: | Tu, D, Eck, M.J. | Deposit date: | 2013-01-01 | Release date: | 2013-03-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4001 Å) | Cite: | Structure and ubiquitination-dependent activation of TANK-binding kinase 1. Cell Rep, 3, 2013
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4IM3
| Structure of Tank-Binding Kinase 1 | Descriptor: | CHLORIDE ION, MERCURY (II) ION, N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide, ... | Authors: | Tu, D, Eck, M.J. | Deposit date: | 2013-01-01 | Release date: | 2013-03-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.342 Å) | Cite: | Structure and ubiquitination-dependent activation of TANK-binding kinase 1. Cell Rep, 3, 2013
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4H3J
| Structure of BACE Bound to 2-fluoro-5-(5-(2-imino-3-methyl-4-oxo-6-phenyloctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl)benzonitrile | Descriptor: | 2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-phenyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | Authors: | Strickland, C, Mandal, M. | Deposit date: | 2012-09-13 | Release date: | 2012-10-17 | Last modified: | 2012-11-21 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. J.Med.Chem., 55, 2012
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7V5Y
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7V6W
| Crystal structure of heterohexameric Sa2YoeB-Sa2YefM complex bound to 26bp-DNA | Descriptor: | Antitoxin, DNA (25-MER), DNA (26-MER), ... | Authors: | Xue, L, Khan, M.H, Yue, J. | Deposit date: | 2021-08-20 | Release date: | 2021-12-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | The two paralogous copies of the YoeB-YefM toxin-antitoxin module in Staphylococcus aureus differ in DNA binding and recognition patterns. J.Biol.Chem., 298, 2022
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4H3F
| Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile | Descriptor: | 3-{5-[(2E,4aR,7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | Authors: | Strickland, C, Mandal, M. | Deposit date: | 2012-09-13 | Release date: | 2012-11-07 | Last modified: | 2012-11-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. J.Med.Chem., 55, 2012
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7V5Z
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4H3I
| Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile | Descriptor: | 3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | Authors: | Strickland, C, Mandal, M. | Deposit date: | 2012-09-13 | Release date: | 2012-11-07 | Last modified: | 2012-11-21 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. J.Med.Chem., 55, 2012
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7XHF
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7XHG
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5ZM6
| Crystal structure of ORP1-ORD in complex with PI(4,5)P2 | Descriptor: | ACETATE ION, Oxysterol-binding protein-related protein 1, [(2~{S})-1-octadecanoyloxy-3-[oxidanyl-[(1~{R},2~{R},3~{S},4~{S},5~{S},6~{S})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] icosa-5,8,11,14-tetraenoate | Authors: | Dong, J, Wang, J, Luo, Z, Wu, J.W. | Deposit date: | 2018-04-01 | Release date: | 2019-02-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Allosteric enhancement of ORP1-mediated cholesterol transport by PI(4,5)P2/PI(3,4)P2. Nat Commun, 10, 2019
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8IGN
| Crystal structure of SARS-CoV-2 main protease in complex with RAY1216 | Descriptor: | (3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S})-4-(cyclopentylamino)-3,4-bis(oxidanylidene)-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide, 3C-like proteinase nsp5 | Authors: | Huang, X, Zhou, B, Xu, J, Yang, Z, Zhong, N, Xiong, X. | Deposit date: | 2023-02-21 | Release date: | 2023-04-05 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir. Nat Microbiol, 9, 2024
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8IGO
| Crystal structure of apo SARS-CoV-2 main protease | Descriptor: | 3C-like proteinase nsp5 | Authors: | Huang, X, Zhou, B, Xu, J, Yang, Z, Zhong, N, Xiong, X. | Deposit date: | 2023-02-21 | Release date: | 2023-04-05 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir. Nat Microbiol, 9, 2024
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8I3G
| Crystal structure of Eaf3-Eaf7 complex | Descriptor: | Chromatin modification-related protein EAF3, Chromatin modification-related protein EAF7 | Authors: | Chen, Z, Xu, C. | Deposit date: | 2023-01-17 | Release date: | 2023-05-31 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Molecular basis for Eaf3-mediated assembly of Rpd3S and NuA4. Cell Discov, 9, 2023
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8I3F
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7NHX
| 1918 H1N1 Viral influenza polymerase heterotrimer - full transcriptase (Class1) | Descriptor: | Polymerase acidic protein, Polymerase basic protein 2,Immunoglobulin G-binding protein A, RNA (5'-R(P*AP*GP*UP*AP*GP*AP*AP*AP*CP*AP*AP*GP*GP*CP*C)-3'), ... | Authors: | Keown, J.R, Carrique, L, Fodor, E, Grimes, J.M. | Deposit date: | 2021-02-11 | Release date: | 2021-12-01 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (3.23 Å) | Cite: | Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies. Nat Commun, 13, 2022
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7NIS
| 1918 H1N1 Viral influenza polymerase heterotrimer with Nb8192 core | Descriptor: | Nanobody8192 core, Polymerase acidic protein, Polymerase basic protein 2,Immunoglobulin G-binding protein A, ... | Authors: | Keown, J.R, Carrique, L, Fodor, E, Grimes, J.M. | Deposit date: | 2021-02-13 | Release date: | 2021-12-01 | Last modified: | 2022-02-09 | Method: | ELECTRON MICROSCOPY (5.96 Å) | Cite: | Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies. Nat Commun, 13, 2022
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7NK1
| 1918 Influenza virus polymerase heterotirmer in complex with vRNA promoters and Nb8201 | Descriptor: | Nanobody8201, Polymerase acidic protein, Polymerase basic protein 2,Immunoglobulin G-binding protein A, ... | Authors: | Keown, J.R, Carrique, L, Fodor, E, Grimes, J.M. | Deposit date: | 2021-02-17 | Release date: | 2021-12-01 | Last modified: | 2022-02-09 | Method: | ELECTRON MICROSCOPY (4.22 Å) | Cite: | Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies. Nat Commun, 13, 2022
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7NKI
| 1918 H1N1 Viral influenza polymerase heterotrimer with Nb8209 core | Descriptor: | Nb8209, Polymerase acidic protein, Polymerase basic protein 2,Polymerase basic protein 2, ... | Authors: | Keown, J.R, Carrique, L, Fodor, E, Grimes, J.M. | Deposit date: | 2021-02-18 | Release date: | 2021-12-01 | Last modified: | 2022-02-09 | Method: | ELECTRON MICROSCOPY (4.67 Å) | Cite: | Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies. Nat Commun, 13, 2022
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7NKR
| 1918 H1N1 Viral influenza polymerase heterotrimer with Nb8210 | Descriptor: | Nb8210, Polymerase acidic protein, Polymerase basic protein 2,Polymerase basic protein 2, ... | Authors: | Keown, J.R, Carrique, L, Fodor, E, Grimes, J.M. | Deposit date: | 2021-02-18 | Release date: | 2021-12-01 | Last modified: | 2022-02-09 | Method: | ELECTRON MICROSCOPY (5.6 Å) | Cite: | Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies. Nat Commun, 13, 2022
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