5RT2
 
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000008652361 | | Descriptor: | 2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanoic acid, Non-structural protein 3 | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-09-28 | | Release date: | 2020-12-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5VP1
 | | Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders | | Descriptor: | MAGNESIUM ION, N-{(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl}-6-methyl-5-(3-methyl-1H-1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide, ZINC ION, ... | | Authors: | Hoffman, I.D. | | Deposit date: | 2017-05-03 | | Release date: | 2017-12-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Discovery of a Novel Series of Pyrazolo[1,5-a]pyrimidine-Based Phosphodiesterase 2A Inhibitors Structurally Different from N-((1S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), for the Treatment of Cognitive Disorders.
Chem. Pharm. Bull., 65, 2017
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5RTG
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000395673 | | Descriptor: | 3-HYDROXYPHENYLACETATE, Non-structural protein 3 | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-09-28 | | Release date: | 2020-12-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5RTW
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000164777 | | Descriptor: | (2-HYDROXYPHENYL)ACETIC ACID, Non-structural protein 3 | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-09-28 | | Release date: | 2020-12-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5RUC
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000005878 | | Descriptor: | NICOTINAMIDE, Non-structural protein 3 | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-09-28 | | Release date: | 2020-12-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5RUR
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000017744334 | | Descriptor: | 6-fluoro-1,3-benzothiazol-2-amine, Non-structural protein 3 | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-09-28 | | Release date: | 2020-12-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5RV7
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000003954002 | | Descriptor: | 1H-indazol-3-amine, Non-structural protein 3 | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-09-28 | | Release date: | 2020-12-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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2MW3
 | | Solution NMR structure of the lasso peptide streptomonomicin | | Descriptor: | Lasso peptide | | Authors: | Tietz, J.I, Zhu, L, Mitchell, D.A, Metelev, M, Melby, J.O, Blair, P.M, Livnat, I, Severinov, K. | | Deposit date: | 2014-10-24 | | Release date: | 2015-01-28 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Structure, bioactivity, and resistance mechanism of streptomonomicin, an unusual lasso Peptide from an understudied halophilic actinomycete.
Chem.Biol., 22, 2015
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5RVN
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332748 | | Descriptor: | 4-METHOXYBENZOIC ACID, Non-structural protein 3 | | Authors: | Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-10-02 | | Release date: | 2020-12-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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6D3A
 | | Structure of human ARH3 D314E bound to ADP-ribose and magnesium | | Descriptor: | MAGNESIUM ION, Poly(ADP-ribose) glycohydrolase ARH3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | | Authors: | Pourfarjam, Y, Ventura, J, Kurinov, I, Kim, I.K. | | Deposit date: | 2018-04-15 | | Release date: | 2018-06-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.60001016 Å) | | Cite: | Structure of human ADP-ribosyl-acceptor hydrolase 3 bound to ADP-ribose reveals a conformational switch that enables specific substrate recognition.
J.Biol.Chem., 293, 2018
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6RHF
 | | Structure of Chloroflexus aggregans Cagg_3753 LOV domain C85A variant (CagFbFP) | | Descriptor: | FLAVIN MONONUCLEOTIDE, GLYCEROL, Multi-sensor hybrid histidine kinase | | Authors: | Nazarenko, V.V, Remeeva, A, Yudenko, A, Kovalev, K, Gordeliy, V, Gushchin, I. | | Deposit date: | 2019-04-19 | | Release date: | 2019-05-15 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | A thermostable flavin-based fluorescent protein from Chloroflexus aggregans: a framework for ultra-high resolution structural studies.
Photochem. Photobiol. Sci., 18, 2019
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2FR9
 | | NMR structure of the alpha-conotoxin GI (SER12)-benzoylphenylalanine derivative | | Descriptor: | Alpha-conotoxin GI | | Authors: | Pashkov, V.S, Maslennikov, I.V, Kasheverov, I.E, Zhmak, M.N, Utkin, Y.N, Tsetlin, V.I, Arseniev, A.S. | | Deposit date: | 2006-01-19 | | Release date: | 2006-05-30 | | Last modified: | 2023-11-15 | | Method: | SOLUTION NMR | | Cite: | Alpha-Conotoxin GI benzoylphenylalanine derivatives. (1)H-NMR structures and photoaffinity labeling of the Torpedo californica nicotinic acetylcholine receptor.
Febs J., 273, 2006
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2BXU
 | | Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker | | Descriptor: | 1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL)-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL, ALPHA THROMBIN, HIRUDIN | | Authors: | Bulat, S, Bosio, S, Grabowski, E, Papadopoulos, M.A, Cerezo-Galvez, S, Rosenbaum, C, Matassa, V.G, Ott, I, Metz, G, Schamberger, J, Sekul, R, Feurer, A. | | Deposit date: | 2005-07-27 | | Release date: | 2006-10-26 | | Last modified: | 2016-12-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Design and Discovery of Novel, Potent Pyrazinone-Based Thrombin Inhibitors with a Solubilizing P1-P2-Linker
Lett.Drug Des.Discovery, 3, 2006
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6S19
 | | Structure of thaumatin determined at SwissFEL using native-SAD at 4.57 keV from all available diffraction patterns | | Descriptor: | L(+)-TARTARIC ACID, Thaumatin-1 | | Authors: | Nass, K, Cheng, R, Vera, L, Mozzanica, A, Redford, S, Ozerov, D, Basu, S, James, D, Knopp, G, Cirelli, C, Martiel, I, Casadei, C, Weinert, T, Nogly, P, Skopintsev, P, Usov, I, Leonarski, F, Geng, T, Rappas, M, Dore, A.S, Cooke, R, Nasrollahi Shirazi, S, Dworkowski, F, Sharpe, M, Olieric, N, Steinmetz, M.O, Schertler, G, Abela, R, Patthey, L, Schmitt, B, Hennig, M, Standfuss, J, Wang, M, Milne, J.Ch. | | Deposit date: | 2019-06-18 | | Release date: | 2020-07-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Advances in long-wavelength native phasing at X-ray free-electron lasers.
Iucrj, 7, 2020
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7LHE
 | | Structure of full-length IP3R1 channel reconstituted into lipid nanodisc in the apo-state | | Descriptor: | (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, Inositol 1,4,5-trisphosphate receptor type 1, ZINC ION | | Authors: | Baker, M.R, Fan, G, Baker, M.L, Serysheva, I.I. | | Deposit date: | 2021-01-22 | | Release date: | 2021-06-02 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Cryo-EM structure of type 1 IP3R channel in a lipid bilayer
Commun Biol, 4, 2021
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6S1D
 | | Structure of thaumatin determined at SwissFEL using native-SAD at 4.57 keV from 20,000 diffraction patterns | | Descriptor: | L(+)-TARTARIC ACID, Thaumatin-1 | | Authors: | Nass, K, Cheng, R, Vera, L, Mozzanica, A, Redford, S, Ozerov, D, Basu, S, James, D, Knopp, G, Cirelli, C, Martiel, I, Casadei, C, Weinert, T, Nogly, P, Skopintsev, P, Usov, I, Leonarski, F, Geng, T, Rappas, M, Dore, A.S, Cooke, R, Nasrollahi Shirazi, S, Dworkowski, F, Sharpe, M, Olieric, N, Steinmetz, M.O, Schertler, G, Abela, R, Patthey, L, Schmitt, B, Hennig, M, Standfuss, J, Wang, M, Milne, J.C. | | Deposit date: | 2019-06-18 | | Release date: | 2020-07-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Advances in long-wavelength native phasing at X-ray free-electron lasers.
Iucrj, 7, 2020
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7LHF
 | | Structure of full-length IP3R1 channel solubilized in LNMG & lipid in the apo-state | | Descriptor: | (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, Inositol 1,4,5-trisphosphate receptor type 1, ZINC ION | | Authors: | Baker, M.R, Fan, G, Baker, M.L, Serysheva, I.I. | | Deposit date: | 2021-01-22 | | Release date: | 2021-06-02 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (2.96 Å) | | Cite: | Cryo-EM structure of type 1 IP3R channel in a lipid bilayer
Commun Biol, 4, 2021
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6S1G
 | | Structure of thaumatin determined at SwissFEL using native-SAD at 6.06 keV from 50,000 diffraction patterns. | | Descriptor: | L(+)-TARTARIC ACID, Thaumatin-1 | | Authors: | Nass, K, Cheng, R, Vera, L, Mozzanica, A, Redford, S, Ozerov, D, Basu, S, James, D, Knopp, G, Cirelli, C, Martiel, I, Casadei, C, Weinert, T, Nogly, P, Skopintsev, P, Usov, I, Leonarski, F, Geng, T, Rappas, M, Dore, A.S, Cooke, R, Nasrollahi Shirazi, S, Dworkowski, F, Sharpe, M, Olieric, N, Steinmetz, M.O, Schertler, G, Abela, R, Patthey, L, Schmitt, B, Hennig, M, Standfuss, J, Wang, M, Milne, J.C. | | Deposit date: | 2019-06-18 | | Release date: | 2020-07-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Advances in long-wavelength native phasing at X-ray free-electron lasers.
Iucrj, 7, 2020
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5RVL
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000149580 | | Descriptor: | 4-METHYLPYRIDIN-2-AMINE, Non-structural protein 3 | | Authors: | Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-10-02 | | Release date: | 2020-12-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5RVS
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000159004 | | Descriptor: | 5-phenylpyridine-3-carboxylic acid, Non-structural protein 3 | | Authors: | Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-10-02 | | Release date: | 2020-12-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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8BDB
 | | Ribulose-1,5-bisphosphate carboxylase/oxygenase from Griffithsia monilis | | Descriptor: | 1,2-ETHANEDIOL, 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE, BICARBONATE ION, ... | | Authors: | Andersson, I, Gunn, L.H. | | Deposit date: | 2022-10-19 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Grafting Rhodobacter sphaeroides with red algae Rubisco to accelerate catalysis and plant growth.
Nat.Plants, 9, 2023
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6GN3
 | | Racemic crystal structure of A-DNA duplex formed from d(CCCGGG) in space group P21/n | | Descriptor: | CHLORIDE ION, COBALT (II) ION, DNA (5'-D(*CP*CP*CP*GP*GP*G)-3'), ... | | Authors: | Mandal, P.K, Collie, G.W, Kauffmann, B, Huc, I. | | Deposit date: | 2018-05-29 | | Release date: | 2019-09-11 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Racemic crystal structures of A-DNA duplexes.
Acta Crystallogr D Struct Biol, 78, 2022
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5JJF
 | | Structure of the SRII/HtrII Complex in I212121 space group ("U" shape) - M state | | Descriptor: | EICOSANE, RETINAL, Sensory rhodopsin II transducer, ... | | Authors: | Ishchenko, A, Round, E, Borshchevskiy, V, Grudinin, S, Gushchin, I, Klare, J, Remeeva, A, Polovinkin, V, Utrobin, P, Balandin, T, Engelhard, M, Bueldt, G, Gordeliy, V. | | Deposit date: | 2016-04-23 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | New Insights on Signal Propagation by Sensory Rhodopsin II/Transducer Complex.
Sci Rep, 7, 2017
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6RHG
 | | Structure of Chloroflexus aggregans Cagg_3753 LOV domain | | Descriptor: | FLAVIN MONONUCLEOTIDE, GLYCEROL, Multi-sensor hybrid histidine kinase | | Authors: | Nazarenko, V.V, Remeeva, A, Yudenko, A, Kovalev, K, Gordeliy, V, Gushchin, I. | | Deposit date: | 2019-04-19 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | A thermostable flavin-based fluorescent protein from Chloroflexus aggregans: a framework for ultra-high resolution structural studies.
Photochem. Photobiol. Sci., 18, 2019
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1I79
 | | HUMAN S-ADENOSYLMETHIONINE DECARBOXYLASE WITH COVALENTLY BOUND PYRUVOYL GROUP AND COVALENTLY BOUND 5'-DEOXY-5'-[(3-HYDRAZINOPROPYL)METHYLAMINO]ADENOSINE | | Descriptor: | 1,4-DIAMINOBUTANE, 5'-DEOXY-5'-[(3-HYDRAZINOPROPYL)METHYLAMINO]ADENOSINE, S-ADENOSYLMETHIONINE DECARBOXYLASE ALPHA CHAIN, ... | | Authors: | Tolbert, W.D, Ekstrom, J.L, Mathews, I.I, Secrist III, J.A, Pegg, A.E, Ealick, S.E. | | Deposit date: | 2001-03-08 | | Release date: | 2001-08-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | The structural basis for substrate specificity and inhibition of human S-adenosylmethionine decarboxylase.
Biochemistry, 40, 2001
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