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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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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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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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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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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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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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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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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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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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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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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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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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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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: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (1.853 Å), X-RAY DIFFRACTION | Cite: | A molecular mechanism for transthyretin amyloidogenesis. Nat Commun, 10, 2019
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4Y0J
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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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7YK9
| Neutron Structure of PcyA I86D Mutant Complexed with Biliverdin at Room Temperature | Descriptor: | 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid, Phycocyanobilin:ferredoxin oxidoreductase | Authors: | Unno, M, Igarashi, K. | Deposit date: | 2022-07-22 | Release date: | 2023-01-25 | Last modified: | 2024-04-03 | Method: | NEUTRON DIFFRACTION (1.9 Å), X-RAY DIFFRACTION | Cite: | Neutron crystallography and quantum chemical analysis of bilin reductase PcyA mutants reveal substrate and catalytic residue protonation states. J.Biol.Chem., 299, 2022
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