5DR1
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5DR0
| Endothiapepsin in complex with fragment 203 | Descriptor: | 1,2-ETHANEDIOL, 5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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5DR4
| Endothiapepsin in complex with fragment 231 | Descriptor: | 7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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5DR3
| Endothiapepsin in complex with fragment 333 | Descriptor: | 1,2-ETHANEDIOL, 4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y39
| Endothiapepsin in complex with fragment 75 | Descriptor: | 1,2-ETHANEDIOL, 4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y3M
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4Y41
| Endothiapepsin in complex with fragment 112 | Descriptor: | (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.403 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y4T
| Endothiapepsin in complex with fragment 114 | Descriptor: | 1,2-ETHANEDIOL, 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.301 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y3Q
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4Y4Z
| Endothiapepsin in complex with fragment 73 | Descriptor: | (1Z)-N,N-diethylethanimidamide, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y3F
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4Y5L
| Endothiapepsin in its apo form | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (0.99 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y50
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4Y4W
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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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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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5MNP
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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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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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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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5MN1
| Cationic trypsin in complex with 2-aminopyridine (deuterated sample at 100 K) | Descriptor: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-12 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.79 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
| 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
| 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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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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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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