4CVI
 
 | | Neutron Structure of Ferric Cytochrome c Peroxidase - Deuterium exchanged at room temperature | | Descriptor: | CYTOCHROME C PEROXIDASE, MITOCHONDRIAL, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Casadei, C.M, Gumiero, A, Blakeley, M.P, Ostermann, A, Raven, E.L, Moody, P.C.E. | | Deposit date: | 2014-03-27 | | Release date: | 2014-07-16 | | Last modified: | 2024-05-08 | | Method: | NEUTRON DIFFRACTION (2.1 Å), X-RAY DIFFRACTION | | Cite: | Neutron Cryo-Crystallography Captures the Protonation State of Ferryl Heme in a Peroxidase
Science, 345, 2014
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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 | | Last modified: | 2024-05-01 | | 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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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: | 2024-05-01 | | 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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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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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: | 2024-05-01 | | 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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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: | 2024-05-01 | | 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: | 2024-05-01 | | 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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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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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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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: | 2024-05-01 | | 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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6XV4
 | | Neutron structure of ferric ascorbate peroxidase-ascorbate complex | | Descriptor: | ASCORBIC ACID, Ascorbate peroxidase, POTASSIUM ION, ... | | Authors: | Kwon, H, Basran, J, Devos, J.M, Schrader, T.E, Ostermann, A, Blakeley, M.P, Raven, E.L, Moody, P.C.E. | | Deposit date: | 2020-01-21 | | Release date: | 2020-03-18 | | Last modified: | 2024-05-01 | | Method: | NEUTRON DIFFRACTION (1.9 Å), X-RAY DIFFRACTION | | Cite: | Visualizing the protons in a metalloenzyme electron proton transfer pathway.
Proc.Natl.Acad.Sci.USA, 117, 2020
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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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3FE0
 | | X-ray crystal structure of wild type human lysozyme in D2O | | Descriptor: | Lysozyme C | | Authors: | Chiba-Kamoshida, K, Matsui, T, Chatake, T, Ohhara, T, Ostermann, A, Tanaka, I, Yutani, K, Niimura, N. | | Deposit date: | 2008-11-27 | | Release date: | 2009-12-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Site-specific softening of peptide bonds by localized deuterium observed by neutron crystallography of human lysozyme hydrogen
To be Published
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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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6TAE
 | | Neutron structure of ferric ascorbate peroxidase | | Descriptor: | Ascorbate peroxidase, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Kwon, H, Basran, J, Devos, J.M, Schrader, T.E, Ostermann, A, Blakeley, M.P, Raven, E.L, Moody, P.C.E. | | Deposit date: | 2019-10-29 | | Release date: | 2020-03-18 | | Last modified: | 2024-05-01 | | Method: | NEUTRON DIFFRACTION (1.9 Å), X-RAY DIFFRACTION | | Cite: | Visualizing the protons in a metalloenzyme electron proton transfer pathway.
Proc.Natl.Acad.Sci.USA, 117, 2020
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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: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Ligand Migration and Protein Fluctuations in Myoglobin Mutant L29W
Biochemistry, 44, 2005
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4BD0
 | | X-ray structure of a perdeuterated Toho-1 R274N R276N double mutant Beta-lactamase in complex with a fully deuterated boronic acid (BZB) | | Descriptor: | BENZO[B]THIOPHENE-2-BORONIC ACID, BETA-LACTAMASE TOHO-1, SULFATE ION | | Authors: | Tomanicek, S.J, Weiss, K.L, Standaert, R.F, Ostermann, A, Schrader, T.E, Ng, J.D, Coates, L. | | Deposit date: | 2012-10-04 | | Release date: | 2013-01-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.207 Å) | | Cite: | Neutron and X-Ray Crystal Structures of a Perdeuterated Enzyme Inhibitor Complex Reveal the Catalytic Proton Network of the Toho-1 Beta-Lactamase for the Acylation Reaction.
J.Biol.Chem., 288, 2013
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5A91
 | | 15K X-ray ligand free: Exploring the Mechanism of beta-Lactam Ring Protonation in the Class A beta-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography | | Descriptor: | Beta-lactamase Toho-1, SULFATE ION | | Authors: | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | | Deposit date: | 2015-07-17 | | Release date: | 2015-12-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography.
J.Med.Chem., 59, 2016
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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: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Ligand Migration and Protein Fluctuations in Myoglobin Mutant L29W
Biochemistry, 44, 2005
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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: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Ligand Migration and Protein Fluctuations in Myoglobin Mutant L29W
Biochemistry, 44, 2005
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4C3Q
 | | Neutron structure of a perdeuterated Toho-1 R274N R276N double mutant Beta-lactamase in complex with a fully deuterated boronic acid (BZB) at 100K | | Descriptor: | BENZO[B]THIOPHENE-2-BORONIC ACID, BETA-LACTAMASE TOHO-1 | | Authors: | Coates, L, Tomanicek, S.J, Schrader, T, Weiss, K.L, Ng, J.D, Ostermann, A. | | Deposit date: | 2013-08-26 | | Release date: | 2014-07-09 | | Last modified: | 2017-03-22 | | Method: | NEUTRON DIFFRACTION (2.2 Å) | | Cite: | Cryogenic Neutron Protein Crystallography: Routine Methods and Potential Benefits
J.Appl.Crystallogr., 47, 2014
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5A92
 | | 15K X-ray structure with Cefotaxime: Exploring the Mechanism of beta- Lactam Ring Protonation in the Class A beta-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography | | Descriptor: | BETA-LACTAMASE CTX-M-97, CEFOTAXIME, C3' cleaved, ... | | Authors: | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | | Deposit date: | 2015-07-17 | | Release date: | 2015-12-16 | | Last modified: | 2018-10-03 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography.
J.Med.Chem., 59, 2016
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4BD1
 | | Neutron structure of a perdeuterated Toho-1 R274N R276N double mutant Beta-lactamase in complex with a fully deuterated boronic acid (BZB) | | Descriptor: | BENZO[B]THIOPHENE-2-BORONIC ACID, TOHO-1 BETA-LACTAMASE | | Authors: | Tomanicek, S.J, Weiss, K.L, Standaert, R.F, Ostermann, A, Schrader, T.E, Ng, J.D, Coates, L. | | Deposit date: | 2012-10-04 | | Release date: | 2013-01-16 | | Last modified: | 2017-03-22 | | Method: | NEUTRON DIFFRACTION (2.002 Å) | | Cite: | Neutron and X-Ray Crystal Structures of a Perdeuterated Enzyme Inhibitor Complex Reveal the Catalytic Proton Network of the Toho-1 Beta-Lactamase for the Acylation Reaction.
J.Biol.Chem., 288, 2013
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