5CG6
 
 | | Neutron crystal structure of human farnesyl pyrophosphate synthase in complex with risedronate and isopentenyl pyrophosphate | | 分子名称: | 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID, 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Farnesyl pyrophosphate synthase, ... | | 著者 | Yokoyama, T, Mizuguchi, M, Ostermann, A, Kusaka, K, Niimura, N, Schrader, T.E, Tanaka, I. | | 登録日 | 2015-07-09 | | 公開日 | 2015-10-14 | | 最終更新日 | 2024-04-03 | | 実験手法 | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | | 主引用文献 | 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 | | 分子名称: | BENZO[B]THIOPHENE-2-BORONIC ACID, BETA-LACTAMASE TOHO-1 | | 著者 | Coates, L, Tomanicek, S.J, Schrader, T, Weiss, K.L, Ng, J.D, Ostermann, A. | | 登録日 | 2013-08-26 | | 公開日 | 2014-07-09 | | 最終更新日 | 2017-03-22 | | 実験手法 | NEUTRON DIFFRACTION (2.2 Å) | | 主引用文献 | 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) | | 分子名称: | BENZO[B]THIOPHENE-2-BORONIC ACID, TOHO-1 BETA-LACTAMASE | | 著者 | Tomanicek, S.J, Weiss, K.L, Standaert, R.F, Ostermann, A, Schrader, T.E, Ng, J.D, Coates, L. | | 登録日 | 2012-10-04 | | 公開日 | 2013-01-16 | | 最終更新日 | 2017-03-22 | | 実験手法 | NEUTRON DIFFRACTION (2.002 Å) | | 主引用文献 | 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) | | 分子名称: | BENZO[B]THIOPHENE-2-BORONIC ACID, BETA-LACTAMASE TOHO-1, SULFATE ION | | 著者 | Tomanicek, S.J, Weiss, K.L, Standaert, R.F, Ostermann, A, Schrader, T.E, Ng, J.D, Coates, L. | | 登録日 | 2012-10-04 | | 公開日 | 2013-01-09 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.207 Å) | | 主引用文献 | 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 | | 分子名称: | GLYCEROL, Galectin-3 | | 著者 | Manzoni, F, Schrader, T.E, Ostermann, A, Oksanen, E, Logan, D.T. | | 登録日 | 2017-11-10 | | 公開日 | 2018-09-12 | | 最終更新日 | 2024-05-01 | | 実験手法 | NEUTRON DIFFRACTION (1.1 Å), X-RAY DIFFRACTION | | 主引用文献 | 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 | | 分子名称: | MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Nienhaus, K, Ostermann, A, Nienhaus, G.U, Parak, F.G, Schmidt, M. | | 登録日 | 2005-03-04 | | 公開日 | 2005-04-06 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | 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 | | 分子名称: | MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Nienhaus, K, Ostermann, A, Nienhaus, G.U, Parak, F.G, Schmidt, M. | | 登録日 | 2005-03-04 | | 公開日 | 2005-04-06 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | Ligand Migration and Protein Fluctuations in Myoglobin Mutant L29W
Biochemistry, 44, 2005
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2BLJ
 | | Structure of L29W MbCO | | 分子名称: | CARBON MONOXIDE, MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Nienhaus, K, Ostermann, A, Nienhaus, G.U, Parak, F.G, Schmidt, M. | | 登録日 | 2005-03-04 | | 公開日 | 2005-04-06 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | 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 | | 分子名称: | CALCIUM ION, Cationic trypsin, phenylazanium | | 著者 | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | 登録日 | 2016-12-13 | | 公開日 | 2017-05-24 | | 最終更新日 | 2024-01-17 | | 実験手法 | NEUTRON DIFFRACTION (1.43 Å) | | 主引用文献 | 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 | | 分子名称: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | | 著者 | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | 登録日 | 2016-12-14 | | 公開日 | 2017-05-24 | | 最終更新日 | 2024-05-01 | | 実験手法 | NEUTRON DIFFRACTION (1.441 Å), X-RAY DIFFRACTION | | 主引用文献 | 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 | | 分子名称: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | | 著者 | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | 登録日 | 2016-12-14 | | 公開日 | 2017-05-24 | | 最終更新日 | 2024-05-01 | | 実験手法 | NEUTRON DIFFRACTION (0.939 Å), X-RAY DIFFRACTION | | 主引用文献 | 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 | | 分子名称: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin | | 著者 | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | 登録日 | 2016-12-13 | | 公開日 | 2017-05-24 | | 最終更新日 | 2024-01-17 | | 実験手法 | NEUTRON DIFFRACTION (1.42 Å) | | 主引用文献 | 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 | | 分子名称: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | 著者 | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | 登録日 | 2016-12-14 | | 公開日 | 2018-02-28 | | 最終更新日 | 2024-05-01 | | 実験手法 | NEUTRON DIFFRACTION (0.93 Å), X-RAY DIFFRACTION | | 主引用文献 | 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 | | 分子名称: | CALCIUM ION, Cationic trypsin, SULFATE ION | | 著者 | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | 登録日 | 2016-12-14 | | 公開日 | 2018-01-17 | | 最終更新日 | 2024-05-01 | | 実験手法 | NEUTRON DIFFRACTION (0.99 Å), X-RAY DIFFRACTION | | 主引用文献 | 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 | | 分子名称: | CALCIUM ION, Cationic trypsin | | 著者 | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | 登録日 | 2016-12-13 | | 公開日 | 2018-01-17 | | 最終更新日 | 2024-01-17 | | 実験手法 | NEUTRON DIFFRACTION (1.45 Å) | | 主引用文献 | 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 | | 分子名称: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | | 著者 | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | 登録日 | 2016-12-14 | | 公開日 | 2018-02-28 | | 最終更新日 | 2024-05-01 | | 実験手法 | NEUTRON DIFFRACTION (0.96 Å), X-RAY DIFFRACTION | | 主引用文献 | 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 | | 分子名称: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | | 著者 | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | 登録日 | 2016-12-13 | | 公開日 | 2018-02-28 | | 最終更新日 | 2024-01-17 | | 実験手法 | NEUTRON DIFFRACTION (1.5 Å) | | 主引用文献 | 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 | | 分子名称: | BENZAMIDINE, CALCIUM ION, Cationic trypsin | | 著者 | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | 登録日 | 2016-12-13 | | 公開日 | 2018-02-28 | | 最終更新日 | 2024-01-17 | | 実験手法 | NEUTRON DIFFRACTION (1.502 Å) | | 主引用文献 | 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 | | 分子名称: | Transthyretin | | 著者 | Yee, A.W, Moulin, M, Blakeley, M.P, Ostermann, A, Cooper, J.B, Haertlein, M, Mitchell, E.P, Forsyth, V.T. | | 登録日 | 2017-03-14 | | 公開日 | 2019-01-02 | | 最終更新日 | 2024-05-01 | | 実験手法 | NEUTRON DIFFRACTION (1.853 Å), X-RAY DIFFRACTION | | 主引用文献 | 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 | | 分子名称: | Endo-1,4-beta-xylanase 2, IODIDE ION | | 著者 | Kovalevsky, A, Wan, Q, Langan, P. | | 登録日 | 2015-01-20 | | 公開日 | 2015-09-23 | | 最終更新日 | 2019-12-25 | | 実験手法 | NEUTRON DIFFRACTION (1.6 Å), X-RAY DIFFRACTION | | 主引用文献 | 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 | | 分子名称: | Endo-1,4-beta-xylanase 2, IODIDE ION | | 著者 | Kovalevsky, A, Wan, Q, Langan, P. | | 登録日 | 2015-01-20 | | 公開日 | 2015-09-23 | | 最終更新日 | 2019-12-25 | | 実験手法 | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | | 主引用文献 | 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 | | 分子名称: | Endo-1,4-beta-xylanase 2, IODIDE ION | | 著者 | Kovalevsky, A, Wan, Q, Langan, P. | | 登録日 | 2015-01-20 | | 公開日 | 2015-09-23 | | 最終更新日 | 2019-12-25 | | 実験手法 | NEUTRON DIFFRACTION (1.6 Å), X-RAY DIFFRACTION | | 主引用文献 | 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 | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Endo-1,4-beta-xylanase 2, IODIDE ION | | 著者 | Kovalevsky, A.Y, Wan, Q, Langan, P. | | 登録日 | 2015-01-20 | | 公開日 | 2015-09-23 | | 最終更新日 | 2019-12-25 | | 実験手法 | NEUTRON DIFFRACTION (1.6 Å), X-RAY DIFFRACTION | | 主引用文献 | 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 | | 分子名称: | 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 | | 著者 | Unno, M, Igarashi, K. | | 登録日 | 2022-07-22 | | 公開日 | 2023-01-25 | | 最終更新日 | 2024-04-03 | | 実験手法 | NEUTRON DIFFRACTION (1.9 Å), X-RAY DIFFRACTION | | 主引用文献 | 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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