5N1N
 
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6Y9H
 | | Thrombin in complex with D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2), DIMETHYL SULFOXIDE, ... | | Authors: | Sandner, A, Heine, A, Klebe, G, Abazi, N. | | Deposit date: | 2020-03-09 | | Release date: | 2021-03-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Thrombin in complex with D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2)
To be published
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5N3C
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule Thiophene-3-Carboximidamide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, [azanyl(thiophen-3-yl)methylidene]azanium, cAMP dependent protein kinase inhibitor alpha-like protein, ... | | 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 (1.772 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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5N3Q
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-Aminobenzamide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-aminobenzamide, 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 (1.31 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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6Y4I
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6YB6
 | | Thrombin in complex with D-Phe-Pro-3-chloro-1,3-dihydroxybenzylamide derivative (13c) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-Phe-Pro-3-chloro-1,3-dihydroxybenzylamide derivative, DIMETHYL SULFOXIDE, ... | | Authors: | Sandner, A, Heine, A, Klebe, G, Abazi, N. | | Deposit date: | 2020-03-16 | | Release date: | 2021-03-31 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Thrombin in complex with D-Phe-Pro-3-chloro-1,3-dihydroxybenzylamide derivative (13c)
To be published
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5N1H
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6YHG
 | | Thrombin in complex with D-Phe-Pro-m-methoxybenzylamide derivative (16a) | | Descriptor: | 1-(3-methoxyphenyl)methanamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, D-PHENYLALANINE, ... | | Authors: | Sandner, A, Heine, A, Klebe, G, Collins, C. | | Deposit date: | 2020-03-29 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Thrombin in complex with D-Phe-Pro-m-methoxybenzylamide derivative (16a)
To be published
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6YI6
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6YHJ
 | | Thrombin in complex with D-Phe-Pro-2-chlorothiophen derivative (16e) | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Sandner, A, Heine, A, Klebe, G, Collins, C. | | Deposit date: | 2020-03-30 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Thrombin in complex with D-Phe-Pro-2-chlorothiophen derivative (16e)
To be published
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6YMS
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6YN3
 | | Thrombin in complex with 4-hydroxybenzamide (j89) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-HYDROXYBENZAMIDE, DIMETHYL SULFOXIDE, ... | | Authors: | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | | Deposit date: | 2020-04-10 | | Release date: | 2021-04-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Thrombin in complex with 4-hydroxybenzamide (j89)
To be published
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6YMP
 | | Thrombin in complex with 3-((5-(tert-butyl)isoxazol-3-yl)methyl)oxetan-3-amine (j54) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxetan-3-amine, DIMETHYL SULFOXIDE, ... | | Authors: | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | | Deposit date: | 2020-04-09 | | Release date: | 2021-04-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Thrombin in complex with 3-((5-(tert-butyl)isoxazol-3-yl)methyl)oxetan-3-amine (j54)
To be published
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6YMR
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6YQV
 | | Thrombin in complex with 5-chlorothiophene-2-sulfonamide (j94) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-chloranylthiophene-2-sulfonamide, DIMETHYL SULFOXIDE, ... | | Authors: | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | | Deposit date: | 2020-04-18 | | Release date: | 2021-04-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Thrombin in complex with 5-chlorothiophene-2-sulfonamide (j94)
To be published
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6ZFK
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6ZFJ
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5QY3
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry B03a | | Descriptor: | 2-[(1~{S})-1-azanylpropyl]phenol, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5QY2
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry A12b | | Descriptor: | 3-(propan-2-yl)-1,2,4-oxadiazol-5(4H)-one, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5QY4
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry B08a | | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, R-1,2-PROPANEDIOL, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5N3L
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, Noradrenaline, ... | | 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 (1.38 Å) | | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
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5QY6
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry C05a | | Descriptor: | 2-methoxy-4-[[(4~{S},5~{S})-2,4,5-tris(2-methoxypyridin-4-yl)imidazolidin-1-yl]methyl]pyridine, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5QY5
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry C02a | | Descriptor: | 2,4,5-tris(fluoranyl)-3-methoxy-benzoic acid, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5QY1
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry A07a | | Descriptor: | (2-aminopyridin-3-yl)methanol, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5QY7
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry C08a | | Descriptor: | (1S,3S)-2-methyl-2,3-dihydro-1H-isoindole-1,3-diol, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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