6EXY
| Neutron crystal structure of perdeuterated galectin-3C in complex with glycerol | Descriptor: | GLYCEROL, Galectin-3 | Authors: | Manzoni, F, Schrader, T.E, Ostermann, A, Oksanen, E, Logan, D.T. | Deposit date: | 2017-11-10 | Release date: | 2018-09-12 | Method: | NEUTRON DIFFRACTION (1.1 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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2BLJ
| Structure of L29W MbCO | Descriptor: | CARBON MONOXIDE, MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Nienhaus, K, Ostermann, A, Nienhaus, G.U, Parak, F.G, Schmidt, M. | Deposit date: | 2005-03-04 | Release date: | 2005-04-06 | Last modified: | 2019-11-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Ligand Migration and Protein Fluctuations in Myoglobin Mutant L29W Biochemistry, 44, 2005
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2BLH
| Ligand Migration and Protein Fluctuations in Myoglobin Mutant L29W | Descriptor: | MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Nienhaus, K, Ostermann, A, Nienhaus, G.U, Parak, F.G, Schmidt, M. | Deposit date: | 2005-03-04 | Release date: | 2005-04-06 | Last modified: | 2017-06-28 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Ligand Migration and Protein Fluctuations in Myoglobin Mutant L29W Biochemistry, 44, 2005
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2BLI
| L29W Mb deoxy | Descriptor: | MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Nienhaus, K, Ostermann, A, Nienhaus, G.U, Parak, F.G, Schmidt, M. | Deposit date: | 2005-03-04 | Release date: | 2005-04-06 | Last modified: | 2017-06-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Ligand Migration and Protein Fluctuations in Myoglobin Mutant L29W Biochemistry, 44, 2005
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5CG5
| Neutron crystal structure of human farnesyl pyrophosphate synthase in complex with risedronate | Descriptor: | 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID, Farnesyl pyrophosphate synthase, MAGNESIUM ION | Authors: | Yokoyama, T, Mizuguchi, M, Ostermann, A, Kusaka, K, Niimura, N, Schrader, T.E, Tanaka, I. | Deposit date: | 2015-07-09 | Release date: | 2015-10-14 | Last modified: | 2024-04-03 | Method: | NEUTRON DIFFRACTION (1.402 Å), X-RAY DIFFRACTION | Cite: | Protonation State and Hydration of Bisphosphonate Bound to Farnesyl Pyrophosphate Synthase J.Med.Chem., 58, 2015
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5CG6
| Neutron crystal structure of human farnesyl pyrophosphate synthase in complex with risedronate and isopentenyl pyrophosphate | Descriptor: | 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID, 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Farnesyl pyrophosphate synthase, ... | Authors: | Yokoyama, T, Mizuguchi, M, Ostermann, A, Kusaka, K, Niimura, N, Schrader, T.E, Tanaka, I. | Deposit date: | 2015-07-09 | Release date: | 2015-10-14 | Last modified: | 2024-04-03 | Method: | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | Cite: | Protonation State and Hydration of Bisphosphonate Bound to Farnesyl Pyrophosphate Synthase J.Med.Chem., 58, 2015
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5ZN0
| Joint X-ray/neutron structure of protein kinase ck2 alpha subunit | Descriptor: | Casein kinase II subunit alpha, SULFATE ION | Authors: | Shibazaki, C, Arai, S, Shimizu, R, Kinoshita, T, Ostermann, A, Schrader, T.E, Sunami, T, Kuroki, R, Adachi, M. | Deposit date: | 2018-04-07 | Release date: | 2018-11-21 | Last modified: | 2024-04-03 | Method: | NEUTRON DIFFRACTION (1.1 Å), X-RAY DIFFRACTION | 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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6AJZ
| Joint nentron and X-ray structure of BRD4 in complex with colchicin | Descriptor: | Bromodomain-containing protein 4, N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide, SODIUM ION | Authors: | Yokoyama, T, Ostermann, A, Schrader, T.E, Nabeshima, Y, Mizuguchi, M. | Deposit date: | 2018-08-28 | Release date: | 2019-06-12 | Last modified: | 2024-03-27 | Method: | NEUTRON DIFFRACTION (1.301 Å), X-RAY DIFFRACTION | Cite: | Structural and thermodynamic characterization of the binding of isoliquiritigenin to the first bromodomain of BRD4. Febs J., 286, 2019
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5MON
| Joint X-ray/neutron structure of cationic trypsin in complex with 2-aminopyridine | Descriptor: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-14 | Release date: | 2017-05-24 | Last modified: | 2018-11-14 | Method: | NEUTRON DIFFRACTION (0.939 Å), X-RAY DIFFRACTION | 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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5MNY
| Neutron structure of cationic trypsin in complex with aniline | Descriptor: | CALCIUM ION, Cationic trypsin, phenylazanium | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | NEUTRON DIFFRACTION (1.43 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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5MNX
| Neutron structure of cationic trypsin in complex with 2-aminopyridine | Descriptor: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | NEUTRON DIFFRACTION (1.42 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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5MOO
| Joint X-ray/neutron structure of cationic trypsin in complex with aniline | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-14 | Release date: | 2017-05-24 | Last modified: | 2018-11-14 | Method: | NEUTRON DIFFRACTION (1.441 Å), X-RAY DIFFRACTION | 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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5MNZ
| Neutron structure of cationic trypsin in its apo form | Descriptor: | CALCIUM ION, Cationic trypsin | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | NEUTRON DIFFRACTION (1.45 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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5MOS
| Joint X-ray/neutron structure of cationic trypsin in complex with N-amidinopiperidine | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-14 | Release date: | 2018-02-28 | Last modified: | 2018-11-14 | Method: | NEUTRON DIFFRACTION (0.96 Å), X-RAY DIFFRACTION | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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5MOQ
| Joint X-ray/neutron structure of cationic trypsin in complex with benzamidine | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-14 | Release date: | 2018-02-28 | Last modified: | 2021-08-04 | Method: | NEUTRON DIFFRACTION (0.93 Å), X-RAY DIFFRACTION | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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5MOP
| Joint X-ray/neutron structure of cationic trypsin in its apo form | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-14 | Release date: | 2018-01-17 | Last modified: | 2018-11-14 | Method: | NEUTRON DIFFRACTION (0.99 Å), X-RAY DIFFRACTION | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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5MO2
| Neutron structure of cationic trypsin in complex with N-amidinopiperidine | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | NEUTRON DIFFRACTION (1.5 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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5MO0
| Neutron structure of cationic trypsin in complex with benzamidine | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | NEUTRON DIFFRACTION (1.502 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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5NFE
| Neutron structure of human transthyretin (TTR) T119M mutant at room temperature to 1.85A resolution | Descriptor: | Transthyretin | Authors: | Yee, A.W, Moulin, M, Blakeley, M.P, Ostermann, A, Cooper, J.B, Haertlein, M, Mitchell, E.P, Forsyth, V.T. | Deposit date: | 2017-03-14 | Release date: | 2019-01-02 | Last modified: | 2019-03-20 | Method: | NEUTRON DIFFRACTION (1.853 Å), X-RAY DIFFRACTION | Cite: | A molecular mechanism for transthyretin amyloidogenesis. Nat Commun, 10, 2019
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5JPC
| Joint X-ray/neutron structure of MTAN complex with Formycin A | Descriptor: | (1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol, Aminodeoxyfutalosine nucleosidase | Authors: | Banco, M.T, Kovalevsky, A.Y, Ronning, D.R. | Deposit date: | 2016-05-03 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | 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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5JPR
| Neutron Structure of Compound II of Ascorbate Peroxidase | Descriptor: | Ascorbate peroxidase, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Kwon, H, Blakeley, M.P, Raven, E.L, Moody, P.C.E. | Deposit date: | 2016-05-04 | Release date: | 2016-12-21 | Last modified: | 2019-10-16 | Method: | NEUTRON DIFFRACTION (1.806 Å), X-RAY DIFFRACTION | Cite: | Direct visualization of a Fe(IV)-OH intermediate in a heme enzyme. Nat Commun, 7, 2016
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5JQR
| The Structure of Ascorbate Peroxidase Compound II formed by reaction with m-CPBA | Descriptor: | Ascorbate peroxidase, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Kwon, H, Raven, E.L, Moody, P.C.E. | Deposit date: | 2016-05-05 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Direct visualization of a Fe(IV)-OH intermediate in a heme enzyme. Nat Commun, 7, 2016
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