5MLS
 
 | | Thrombin Mutant A190S in complex with (S)-1-(D-phenylalanyl)-N-(3-chlorobenzyl)pyrrolidine-2-carboxamide | | Descriptor: | D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Marca, A, Sandner, A, Heine, A, Klebe, G. | | Deposit date: | 2016-12-07 | | Release date: | 2017-12-20 | | Last modified: | 2018-06-13 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Thrombin Mutante A190S in complex with (S)-1-((R)-2-amino-3,3-diphenylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide
to be published
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6RSV
 | | Endothiapepsin in complex with 017 | | Descriptor: | 1~{H}-1,2,3,4-tetrazol-5-ylmethyldiazane, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Magari, F, Heine, A, Klebe, G. | | Deposit date: | 2019-05-22 | | Release date: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Endothiapepsin in complex with 017
To Be Published
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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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5M6Y
 | | Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2016-10-26 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.367 Å) | | Cite: | Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with differently methylated Fasudil-derived ligands
To be Published
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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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5M75
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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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5MNK
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5MNM
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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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6SDP
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6SE2
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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: | 2024-01-17 | | 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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6SF9
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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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6SDO
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6SDN
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6SCV
 | | Endothiapepsin in complex with ligand 69 | | Descriptor: | Endothiapepsin, GLYCEROL, [(~{R})-cyclohexyl-[1-(2-phenylethyl)-1,2,3,4-tetrazol-5-yl]methyl]diazane | | Authors: | Magari, F, Heine, A, Klebe, G. | | Deposit date: | 2019-07-25 | | Release date: | 2020-08-26 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Endothiapepsin in complex with ligand 69
To Be Published
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6SDQ
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5N3B
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5N3N
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule [(2R)-2,4-dihydroxy-4-oxobutyl]-trimethylazanium | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CARNITINE, DIMETHYL SULFOXIDE, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.224 Å) | | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A
To be Published
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5N1O
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5N3J
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Nitrobenzoic acid | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-NITROBENZOIC ACID, DIMETHYL SULFOXIDE, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 2020
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5N6F
 | | Crystal structure of TGT in complex with guanine fragment | | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, GUANINE, ... | | Authors: | Hassaan, E, Heine, A, Klebe, G. | | Deposit date: | 2017-02-15 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.11909521 Å) | | Cite: | Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies.
Chemmedchem, 15, 2020
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