5ARC
| Cooperative bio-metallic selectivity in a tailored protease enables creation of a C-C cross-coupling Heckase | Descriptor: | 5-methyl-2-(5-methylpyridin-2-yl)pyridine, CALCIUM ION, GLYCEROL, ... | Authors: | Sharma, M, Diaz-Rodriguez, A, Offen, W.A, Palm-Espling, M.E, Pordea, A, Wormald, M.R, Mcdonough, M, Davies, G.J, Davis, B.G. | Deposit date: | 2015-09-24 | Release date: | 2016-09-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Cooperative Bio-Metallic Selectivity in a Tailored Protease Enables Creation of a C-C Cross-Coupling Heckase To be Published
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5ARB
| Cooperative bio-metallic selectivity in a tailored protease enables creation of a C-C cross-coupling Heckase | Descriptor: | 5-methyl-2-(5-methylpyridin-2-yl)pyridine, CALCIUM ION, CHLORIDE ION, ... | Authors: | Sharma, M, Diaz-Rodriguez, A, Offen, W.A, Palm-Espling, M.E, Pordea, A, Wormald, M.R, Mcdonough, M, Davies, G.J, Davis, B.G. | Deposit date: | 2015-09-24 | Release date: | 2016-09-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Cooperative Bio-Metallic Selectivity in a Tailored Protease Enables Creation of a C-C Cross-Coupling Heckase To be Published
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5AQE
| Cooperative bio-metallic selectivity in a tailored protease enables creation of a C-C cross-coupling Heckase | Descriptor: | (4-VINYLPHENYL)METHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | Authors: | Sharma, M, Diaz-Rodriguez, A, Offen, W.A, Palm-Espling, M.E, Pordea, A, Wormald, M.R, Mcdonough, M, Davies, G.J, Davis, B.G. | Deposit date: | 2015-09-22 | Release date: | 2015-10-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Bisubstrate Localisation by a Tailored Serine Protease Allows Creation of a Heck-Ase To be Published
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5ARD
| Cooperative bio-metallic selectivity in a tailored protease enables creation of a C-C cross-coupling Heckase | Descriptor: | 5-methyl-2-(5-methylpyridin-2-yl)pyridine, CALCIUM ION, GLYCEROL, ... | Authors: | Sharma, M, Diaz-Rodriguez, A, Offen, W.A, Palm-Espling, M.E, Pordea, A, Wormald, M.R, Mcdonough, M, Davies, G.J, Davis, B.G. | Deposit date: | 2015-09-24 | Release date: | 2016-09-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Cooperative Bio-Metallic Selectivity in a Tailored Protease Enables Creation of a C-C Cross-Coupling Heckase To be Published
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5YGY
| Crystal Structure of BACE1 in complex with (S)-N-(3-(2-amino-6-(fluoromethyl)-4 -methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | Authors: | Fuchino, K, Mitsuoka, Y, Masui, M, Kurose, N, Yoshida, S, Komano, K, Yamamoto, T, Ogawa, M, Unemura, C, Hosono, M, Ito, H, Sakaguchi, G, Ando, S, Ohnishi, S, Kido, Y, Fukushima, T, Miyajima, H, Hiroyama, S, Koyabu, K, Dhuyvetter, D, Borghys, H, Gijsen, H, Yamano, Y, Iso, Y, Kusakabe, K. | Deposit date: | 2017-09-27 | Release date: | 2018-05-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rational Design of Novel 1,3-Oxazine Based beta-Secretase (BACE1) Inhibitors: Incorporation of a Double Bond To Reduce P-gp Efflux Leading to Robust A beta Reduction in the Brain J. Med. Chem., 61, 2018
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5YGX
| Structure of BACE1 in complex with N-(3-((4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Nakahara, K, Fuchino, K, Komano, K, Asada, N, Tadano, G, Hasegawa, T, Yamamoto, T, Sako, Y, Ogawa, M, Unemura, C, Hosono, M, Sakaguchi, G, Ando, S, Ohnishi, S, Kido, Y, Fukushima, T, Dhuyvetter, D, Borghys, H, Gijsen, H, Yamano, Y, Iso, Y, Kusakabe, K. | Deposit date: | 2017-09-27 | Release date: | 2018-08-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of Potent and Centrally Active 6-Substituted 5-Fluoro-1,3-dihydro-oxazine beta-Secretase (BACE1) Inhibitors via Active Conformation Stabilization J. Med. Chem., 61, 2018
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6O0Y
| Conformational states of Cas9-sgRNA-DNA ternary complex in the presence of magnesium | Descriptor: | 3' product of target strand DNA, 5' product of target strand DNA, CRISPR-associated endonuclease Cas9/Csn1, ... | Authors: | Zhu, X, Clarke, R, Puppala, A.K, Chittori, S, Merk, A, Merrill, B.J, Simonovic, M, Subramaniam, S. | Deposit date: | 2019-02-17 | Release date: | 2019-07-10 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.37 Å) | Cite: | Cryo-EM structures reveal coordinated domain motions that govern DNA cleavage by Cas9. Nat.Struct.Mol.Biol., 26, 2019
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5IZL
| The crystal structure of human eEFSec in complex with GDPCP | Descriptor: | MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER, Selenocysteine-specific elongation factor | Authors: | Dobosz-Bartoszek, M, Simonovic, M. | Deposit date: | 2016-03-25 | Release date: | 2016-10-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Crystal structures of the human elongation factor eEFSec suggest a non-canonical mechanism for selenocysteine incorporation. Nat Commun, 7, 2016
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5IZM
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5IZK
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7L1T
| Crystal structure of human holo SepSecS | Descriptor: | (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, O-phosphoseryl-tRNA(Sec) selenium transferase, PHOSPHATE ION | Authors: | Puppala, A, Castillo Suchkou, J, Simonovic, M. | Deposit date: | 2020-12-15 | Release date: | 2022-02-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural basis for the tRNA-dependent activation of the terminal complex of selenocysteine synthesis in humans. Nucleic Acids Res., 2023
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4WYP
| The crystal structure of the A109G mutant of RNase A in complex with 5'AMP | Descriptor: | ADENOSINE MONOPHOSPHATE, Ribonuclease pancreatic | Authors: | French, R.L, Gagne, D, Doucet, N, Simonovic, M. | Deposit date: | 2014-11-17 | Release date: | 2015-11-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.502 Å) | Cite: | Perturbation of the Conformational Dynamics of an Active-Site Loop Alters Enzyme Activity. Structure, 23, 2015
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4WYN
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7ZJX
| Rabbit 80S ribosome programmed with SECIS and SBP2 | Descriptor: | 18S rRNA, 28S rRNA, 40S Ribosomal protein eS19, ... | Authors: | Hilal, T, Simonovic, M, Spahn, C.M.T. | Deposit date: | 2022-04-12 | Release date: | 2022-09-07 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structure of the mammalian ribosome as it decodes the selenocysteine UGA codon. Science, 376, 2022
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7ZJW
| Rabbit 80S ribosome as it decodes the Sec-UGA codon | Descriptor: | 18S rRNA, 28S rRNA, 40S Ribosomal protein eS19, ... | Authors: | Hilal, T, Simonovic, M, Spahn, C.M.T. | Deposit date: | 2022-04-12 | Release date: | 2022-10-19 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Structure of the mammalian ribosome as it decodes the selenocysteine UGA codon. Science, 376, 2022
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4YE6
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4YE9
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4YE8
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4YYE
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8G9Z
| High-resolution crystal structure of the human selenomethionine-derived SepSecS-tRNASec complex | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, O-phosphoseryl-tRNA(Sec) selenium transferase, ... | Authors: | Puppala, A, Simonovic, M, Castillo Suchkou, J. | Deposit date: | 2023-02-22 | Release date: | 2023-04-05 | Last modified: | 2023-05-17 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Structural basis for the tRNA-dependent activation of the terminal complex of selenocysteine synthesis in humans. Nucleic Acids Res., 51, 2023
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4ZDO
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4ZDL
| The crystal structure of the T325S mutant of the human holo SepSecS | Descriptor: | (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, CITRATE ANION, O-phosphoseryl-tRNA(Sec) selenium transferase | Authors: | French, R.L, Simonovic, M. | Deposit date: | 2015-04-17 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Structural basis for early-onset neurological disorders caused by mutations in human selenocysteine synthase. Sci Rep, 6, 2016
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6SZF
| Solution structure of the amyloid beta-peptide (1-42) | Descriptor: | Amyloid-beta precursor protein | Authors: | Grimaldi, M, Santoro, A, Stillitano, I, Buonocore, M, D'Ursi, A.M. | Deposit date: | 2019-10-02 | Release date: | 2020-10-14 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | Exploring the Early Stages of the Amyloid A beta (1-42) Peptide Aggregation Process: An NMR Study. Pharmaceuticals, 14, 2021
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4WYZ
| The crystal structure of the A109G mutant of RNase A in complex with 3'UMP | Descriptor: | 3'-URIDINEMONOPHOSPHATE, Ribonuclease pancreatic | Authors: | French, R.L, Gagne, D, Doucet, N, Simonovic, M. | Deposit date: | 2014-11-18 | Release date: | 2015-11-18 | Last modified: | 2019-12-25 | Method: | X-RAY DIFFRACTION (1.449 Å) | Cite: | Perturbation of the Conformational Dynamics of an Active-Site Loop Alters Enzyme Activity. Structure, 23, 2015
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4ZDP
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