5MNC
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![BU of 5mnc by Molmil](/molmil-images/mine/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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5ZO0
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![BU of 5zo0 by Molmil](/molmil-images/mine/5zo0) | Neutron structure of xylanase at pD5.4 | Descriptor: | Endo-1,4-beta-xylanase 2 | Authors: | Wan, Q, Li, Z.H. | Deposit date: | 2018-04-12 | Release date: | 2019-05-15 | Last modified: | 2023-11-22 | Method: | NEUTRON DIFFRACTION (1.648 Å) | Cite: | Neutron structure of xylanase at pD5.4 To be published
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5ZKZ
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![BU of 5zkz by Molmil](/molmil-images/mine/5zkz) | |
5ZIW
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![BU of 5ziw by Molmil](/molmil-images/mine/5ziw) | |
5ZII
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![BU of 5zii by Molmil](/molmil-images/mine/5zii) | |
5MNA
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![BU of 5mna by Molmil](/molmil-images/mine/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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5MNH
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![BU of 5mnh by Molmil](/molmil-images/mine/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
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![BU of 5mno by Molmil](/molmil-images/mine/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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![BU of 5mnf by Molmil](/molmil-images/mine/5mnf) | |
5MNG
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![BU of 5mng by Molmil](/molmil-images/mine/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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5MNE
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![BU of 5mne by Molmil](/molmil-images/mine/5mne) | |
5MNN
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![BU of 5mnn by Molmil](/molmil-images/mine/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
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![BU of 5mnq by Molmil](/molmil-images/mine/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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6FFT
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![BU of 6fft by Molmil](/molmil-images/mine/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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![BU of 6fjj by Molmil](/molmil-images/mine/6fjj) | |
6FJI
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![BU of 6fji by Molmil](/molmil-images/mine/6fji) | |
6GCY
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![BU of 6gcy by Molmil](/molmil-images/mine/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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5NFW
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![BU of 5nfw by Molmil](/molmil-images/mine/5nfw) | Neutron structure of human transthyretin (TTR) S52P mutant at room temperature to 1.8A resolution (quasi-Laue) | Descriptor: | Transthyretin | Authors: | Yee, A.W, Moulin, M, Blakeley, M.P, Cooper, J.B, Haertlein, M, Mitchell, E.P, Forsyth, V.T. | Deposit date: | 2017-03-16 | Release date: | 2019-01-02 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | Cite: | A molecular mechanism for transthyretin amyloidogenesis. Nat Commun, 10, 2019
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5MO1
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![BU of 5mo1 by Molmil](/molmil-images/mine/5mo1) | Neutron structure of cationic trypsin in complex with benzylamine | Descriptor: | (phenylmethyl)azanium, 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 (1.491 Å) | Cite: | Neutron structure of cationic trypsin in complex with benzylamine to be published
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5MOR
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![BU of 5mor by Molmil](/molmil-images/mine/5mor) | Joint X-ray/neutron structure of cationic trypsin in complex with benzylamine | Descriptor: | (phenylmethyl)azanium, 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 (0.98 Å), X-RAY DIFFRACTION | Cite: | Joint X-ray/neutron structure of cationic trypsin in complex with benzylamine to be published
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