6F2Q
| Neutron crystal structure of perdeuterated galectin-3C in the ligand-free form | Descriptor: | Galectin-3 | Authors: | Manzoni, F, Blakeley, M.P, Oksanen, E, Logan, D.T. | Deposit date: | 2017-11-27 | Release date: | 2018-05-02 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (1.03 Å), X-RAY DIFFRACTION | Cite: | Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design. J. Med. Chem., 61, 2018
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5CCD
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5CCE
| Joint X-ray/neutron structure of wild type MTAN complexed with SRH and adenine | Descriptor: | 5'-Methylthioadenosine Nucleosidase, ADENINE, S-ribosylhomocysteine, ... | Authors: | Banco, M.T, Kovalevsky, A.Y, Ronning, D.R. | Deposit date: | 2015-07-02 | Release date: | 2016-11-16 | Last modified: | 2023-09-27 | Method: | NEUTRON DIFFRACTION (2.5 Å), X-RAY DIFFRACTION | Cite: | Neutron structures of the Helicobacter pylori 5'-methylthioadenosine nucleosidase highlight proton sharing and protonation states. Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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4S2G
| Joint X-ray/neutron structure of Trichoderma reesei xylanase II at pH 5.8 | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | Authors: | Kovalevsky, A, Wan, Q, Langan, P. | Deposit date: | 2015-01-20 | Release date: | 2015-09-23 | Last modified: | 2019-12-25 | Method: | NEUTRON DIFFRACTION (1.6 Å), X-RAY DIFFRACTION | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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4S2F
| Joint X-ray/neutron structure of Trichoderma reesei xylanase II at pH 4.4 | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | Authors: | Kovalevsky, A, Wan, Q, Langan, P. | Deposit date: | 2015-01-20 | Release date: | 2015-09-23 | Last modified: | 2019-12-25 | Method: | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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4S2H
| Joint X-ray/neutron structure of Trichoderma reesei xylanase II at pH 8.5 | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | Authors: | Kovalevsky, A, Wan, Q, Langan, P. | Deposit date: | 2015-01-20 | Release date: | 2015-09-23 | Last modified: | 2019-12-25 | Method: | NEUTRON DIFFRACTION (1.6 Å), X-RAY DIFFRACTION | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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4S2D
| Joint X-ray/neutron structure of Trichoderma reesei xylanase II in complex with MES at pH 5.7 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Endo-1,4-beta-xylanase 2, IODIDE ION | Authors: | Kovalevsky, A.Y, Wan, Q, Langan, P. | Deposit date: | 2015-01-20 | Release date: | 2015-09-23 | Last modified: | 2019-12-25 | Method: | NEUTRON DIFFRACTION (1.6 Å), X-RAY DIFFRACTION | Cite: | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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5MNA
| Cationic trypsin in complex with aniline (deuterated sample at 295 K) | Descriptor: | ANILINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.441 Å) | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin. Angew. Chem. Int. Ed. Engl., 56, 2017
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5MN1
| Cationic trypsin in complex with 2-aminopyridine (deuterated sample at 100 K) | Descriptor: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-12 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.79 Å) | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin. Angew. Chem. Int. Ed. Engl., 56, 2017
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5MNB
| Cationic trypsin in complex with 2-aminopyridine (deuterated sample at 295 K) | Descriptor: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.939 Å) | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin. Angew. Chem. Int. Ed. Engl., 56, 2017
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5MNC
| Cationic trypsin in complex with aniline (deuterated sample at 100 K) | Descriptor: | ANILINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.916 Å) | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin. Angew. Chem. Int. Ed. Engl., 56, 2017
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5MNG
| Cationic trypsin in complex with benzamidine (deuterated sample at 100 K) | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.86 Å) | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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5MNH
| Cationic trypsin in complex with benzamidine (deuterated sample at 295 K) | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.93 Å) | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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5MNO
| Cationic trypsin in complex with N-amidinopiperidine (deuterated sample at 295 K) | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.96 Å) | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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5MNF
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5MNE
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5MNN
| Cationic trypsin in complex with N-amidinopiperidine (deuterated sample at 100 K) | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.859 Å) | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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5MNQ
| Cationic trypsin in complex with a derivative of N-amidinopiperidine | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.337 Å) | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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1WQ2
| Neutron Crystal Structure Of Dissimilatory Sulfite Reductase D (DsrD) | Descriptor: | Protein dsvD, SULFATE ION | Authors: | Chatake, T, Mizuno, N, Voordouw, G, Higuchi, Y, Arai, S, Tanaka, I, Niimura, N. | Deposit date: | 2004-09-19 | Release date: | 2005-09-19 | Last modified: | 2023-10-25 | Method: | NEUTRON DIFFRACTION (2.4 Å) | Cite: | Crystallization and preliminary neutron analysis of the dissimilatory sulfite reductase D (DsrD) protein from the sulfate-reducing bacterium Desulfovibrio vulgaris. Acta Crystallogr.,Sect.D, 59, 2003
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6FFT
| Neutron structure of human transthyretin (TTR) S52P mutant in complex with tafamidis at room temperature to 2A resolution (quasi-Laue) | Descriptor: | 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid, Transthyretin | Authors: | Yee, A.W, Moulin, M, Blakeley, M.P, Haertlein, M, Mitchell, E.P, Forsyth, V.T. | Deposit date: | 2018-01-09 | Release date: | 2019-01-02 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | Cite: | A molecular mechanism for transthyretin amyloidogenesis. Nat Commun, 10, 2019
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6FJJ
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6FJI
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6GCY
| Joint neutron and x-ray crystal structure of human carbonic anhydrase IX mimic (saccharin-sugar conjugate complex) | Descriptor: | Carbonic anhydrase 2, ZINC ION, [1-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]methyl alpha-L-idopyranoside | Authors: | Fisher, S.Z, Koruza, K. | Deposit date: | 2018-04-20 | Release date: | 2019-02-06 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (1.3 Å), X-RAY DIFFRACTION | Cite: | Using neutron crystallography to elucidate the basis of selective inhibition of carbonic anhydrase by saccharin and a derivative. J. Struct. Biol., 205, 2019
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5ZN4
| X-ray structure of protein kinase ck2 alpha subunit H148N mutant | Descriptor: | Casein kinase II subunit alpha, SULFATE ION | Authors: | Shibazaki, C, Arai, S, Shimizu, R, Kinoshita, T, Kuroki, R, Adachi, M. | Deposit date: | 2018-04-07 | Release date: | 2018-11-21 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.651 Å) | Cite: | Hydration Structures of the Human Protein Kinase CK2 alpha Clarified by Joint Neutron and X-ray Crystallography. J. Mol. Biol., 430, 2018
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5ZN1
| X-ray structure of protein kinase ck2 alpha subunit in D2O | Descriptor: | Casein kinase II subunit alpha, SULFATE ION | Authors: | Shibazaki, C, Arai, S, Shimizu, R, Kinoshita, T, Kuroki, R, Adachi, M. | Deposit date: | 2018-04-07 | Release date: | 2018-11-21 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Hydration Structures of the Human Protein Kinase CK2 alpha Clarified by Joint Neutron and X-ray Crystallography. J. Mol. Biol., 430, 2018
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