6TD8
 
 | | Human Aldose Reductase Mutant L301A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid) | | Descriptor: | Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Hubert, L.-S, Ley, M, Heine, A, Klebe, G. | | Deposit date: | 2019-11-08 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.97 Å) | | Cite: | Human Aldose Reductase Mutant L301A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
To Be Published
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6T52
 | | Thrombin in Complex with a D-Phe-Pro-imidazole derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Ngo, K, Abazi, N, Heine, A, Klebe, G. | | Deposit date: | 2019-10-15 | | Release date: | 2020-11-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Thrombin in Complex with a D-Phe-Pro-imidazole derivative
To Be Published
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5MB5
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5MB3
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5MB7
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5MB6
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5MB0
 | | Cocktail experiment A: fragments 63, 267, and 291 in complex with Endothiapepsin | | Descriptor: | 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Radeva, N, Heine, A, Klebe, G. | | Deposit date: | 2016-11-07 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.149 Å) | | Cite: | Comparison of cocktail versus single soaking experimets
To Be Published
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5MHM
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5MHO
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5MHN
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5MHL
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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: | 2024-10-09 | | 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: | 2024-11-06 | | 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: | 2024-10-16 | | 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: | 2024-11-06 | | 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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5MNB
 | | Cationic trypsin in complex with 2-aminopyridine (deuterated sample at 295 K) | | Descriptor: | 2-AMINOPYRIDINE, 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 (0.939 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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5MJT
 | | Thrombin Mutant A190S in complex with (S) -1 - ((R) -2-amino-3,3-diphenylpropanoyl) -N- (3-chlorobenzyl) pyrrolidine-2-carboxamide | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Hirudin variant-2, ... | | Authors: | Marca, A, Sandner, A, Heine, A, Klebe, G. | | Deposit date: | 2016-12-01 | | Release date: | 2017-12-20 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Thrombin Mutant A190S in complex with (S) -1 - ((R) -2-amino-3,3-diphenylpropanoyl) -N- (3-chlorobenzyl) pyrrolidine-2-carboxamide
to be published
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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: | 2024-10-23 | | 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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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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5MNE
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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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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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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: | 2024-10-16 | | 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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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: | 2024-10-23 | | 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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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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