4DJX
 
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4DJU
 | | Structure of BACE Bound to 2-imino-3-methyl-5,5-diphenylimidazolidin-4-one | | Descriptor: | (2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Strickland, C, Cumming, J. | | Deposit date: | 2012-02-02 | | Release date: | 2012-03-21 | | Last modified: | 2012-04-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
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7D8F
 | | The crystal structure of ScNTM1 in complex with SAH | | Descriptor: | Alpha N-terminal protein methyltransferase 1, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Zhang, H.Y, Yue, J, Zhu, Z.L. | | Deposit date: | 2020-10-08 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Structural Basis for Peptide Binding of Alpha-N Terminal Methyltransferase from Saccharomyces cerevisiae
Crystallography Reports, 66, 2021
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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: | 2023-06-14 | | 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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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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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: | 2024-04-17 | | 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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4FRS
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7NPL
 | | ALPHA-1 ANTITRYPSIN (C232S) COMPLEXED WITH cmpd 11 | | Descriptor: | Alpha-1-antitrypsin, GLYCEROL, N-((1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl)-2-oxoindoline-4-carboxamide | | Authors: | Chung, C. | | Deposit date: | 2021-02-27 | | Release date: | 2021-04-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | The development of highly potent and selective small molecule correctors of Z alpha 1 -antitrypsin misfolding.
Bioorg.Med.Chem.Lett., 41, 2021
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7NPK
 | | ALPHA-1 ANTITRYPSIN C232S COMPLEXED WITH CMPD3 | | Descriptor: | Alpha-1-antitrypsin, GLYCEROL, N-((1S,2R)-1-hydroxy-1-(o-tolyl)pentan-2-yl)-2-oxo-2,3-dihydrobenzo[d]oxazole-5-carboxamide | | Authors: | Chung, C. | | Deposit date: | 2021-02-27 | | Release date: | 2021-04-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | The development of highly potent and selective small molecule correctors of Z alpha 1 -antitrypsin misfolding.
Bioorg.Med.Chem.Lett., 41, 2021
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4H1E
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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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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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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: | 2012-11-21 | | 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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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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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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4L0K
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4LG8
 | | Crystal structure of PRPF19 WD40 repeats | | Descriptor: | Pre-mRNA-processing factor 19, SODIUM ION, UNKNOWN ATOM OR ION | | Authors: | Xu, C, Tempel, W, He, H, Dobrovetsky, E, Seitova, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-06-27 | | Release date: | 2013-08-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystal structure of the WD40 domain of human PRPF19.
Biochem. Biophys. Res. Commun., 493, 2017
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4NRY
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4NRX
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4NRZ
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8IMY
 | | Cryo-EM structure of GPI-T (inactive mutant) with GPI and proULBP2, a proprotein substrate | | Descriptor: | 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Li, T, Xu, Y, Qu, Q, Li, D. | | Deposit date: | 2023-03-07 | | Release date: | 2023-08-16 | | Last modified: | 2023-11-01 | | Method: | ELECTRON MICROSCOPY (3.22 Å) | | Cite: | Structures of liganded glycosylphosphatidylinositol transamidase illuminate GPI-AP biogenesis.
Nat Commun, 14, 2023
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