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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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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2Z7K
 | | tRNA-Guanine transglycosylase (TGT) in complex with 2-Amino-lin-Benzoguanine | | Descriptor: | 2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Ritschel, T, Heine, A, Klebe, G. | | Deposit date: | 2007-08-24 | | Release date: | 2008-08-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Crystal structure analysis and in silico pKa calculations suggest strong pKa shifts of ligands as driving force for high-affinity binding to TGT
Chembiochem, 10, 2009
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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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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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5MNF
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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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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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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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5MNL
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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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5MZL
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5N4O
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5N4U
 | | Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and fragment like molekule 5-(2-amino-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2-one | | Descriptor: | 5-(2-azanyl-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2-one, Pimtide, Serine/threonine-protein kinase pim-1 | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-11 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.202 Å) | | Cite: | A crystallographic fragment study with human Pim-1 kinase
to be published
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5N5M
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5N52
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3DN5
 | | Aldose Reductase in complex with novel biarylic inhibitor | | Descriptor: | 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Steuber, H, Klebe, G. | | Deposit date: | 2008-07-01 | | Release date: | 2009-04-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure-Based Optimization of Aldose Reductase Inhibitors Originating from Virtual Screening
Chemmedchem, 4, 2009
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5N50
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5N4R
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5N4Z
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5N4N
 | | Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 3,4-dimethyl-5-(1H-1,2,4-triazol-3-yl)thiophene-2-carbonitrile | | Descriptor: | 3,4-dimethyl-5-(1~{H}-1,2,4-triazol-3-yl)thiophene-2-carbonitrile, Pimtide, Serine/threonine-protein kinase pim-1 | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-11 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | A crystallographic fragment study with human Pim-1 kinase
to be published
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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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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: | 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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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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