5WBQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5wbq by Molmil](/molmil-images/mine/5wbq) | Structure of human Ketohexokinase complexed with hits from fragment screening | Descriptor: | 2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile, CHLORIDE ION, Ketohexokinase, ... | Authors: | Pandit, J. | Deposit date: | 2017-06-29 | Release date: | 2017-09-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK). J. Med. Chem., 60, 2017
|
|
5HZD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5hzd by Molmil](/molmil-images/mine/5hzd) | RNA Editing TUTase 1 from Trypanosoma brucei | Descriptor: | 3' terminal uridylyl transferase, CHLORIDE ION, SULFATE ION, ... | Authors: | Thore, S, Rajappa, L.T. | Deposit date: | 2016-02-02 | Release date: | 2016-10-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | RNA Editing TUTase 1: structural foundation of substrate recognition, complex interactions and drug targeting. Nucleic Acids Res., 44, 2016
|
|
1WZ5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1wz5 by Molmil](/molmil-images/mine/1wz5) | Solution structure of Pi1-3p | Descriptor: | Potassium channel blocking toxin 1 | Authors: | Ferrat, G. | Deposit date: | 2005-02-24 | Release date: | 2005-04-19 | Last modified: | 2022-03-02 | Method: | SOLUTION NMR | Cite: | The impact of the fourth disulfide bridge in scorpion toxins of the alpha-KTx6 subfamily Proteins, 61, 2005
|
|
5IDO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ido by Molmil](/molmil-images/mine/5ido) | RNA Editing TUTase 1 from Trypanosoma brucei in complex with UTP | Descriptor: | 3' terminal uridylyl transferase, MAGNESIUM ION, URIDINE 5'-TRIPHOSPHATE, ... | Authors: | Thore, S, Rajappa, L.T. | Deposit date: | 2016-02-24 | Release date: | 2016-10-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | RNA Editing TUTase 1: structural foundation of substrate recognition, complex interactions and drug targeting. Nucleic Acids Res., 44, 2016
|
|
6B5X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b5x by Molmil](/molmil-images/mine/6b5x) | Beta-Lactamase, unmixed shards crystal form | Descriptor: | Beta-lactamase, PHOSPHATE ION | Authors: | Pandey, S. | Deposit date: | 2017-09-29 | Release date: | 2018-06-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Enzyme intermediates captured "on the fly" by mix-and-inject serial crystallography. BMC Biol., 16, 2018
|
|
6B6F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b6f by Molmil](/molmil-images/mine/6b6f) | |
6B69
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b69 by Molmil](/molmil-images/mine/6b69) | Beta-Lactamase, 500ms timepoint, mixed, shards crystal form | Descriptor: | (2R)-2-[(1S)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-hydroxyethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, (2R)-2-[(S)-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-(hydroxymethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, ... | Authors: | Pandey, S, Schmidt, M. | Deposit date: | 2017-10-01 | Release date: | 2018-06-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Enzyme intermediates captured "on the fly" by mix-and-inject serial crystallography. BMC Biol., 16, 2018
|
|
6B6D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b6d by Molmil](/molmil-images/mine/6b6d) | Beta-Lactamase, mixed with Ceftriaxone, needles crystal form, 100ms | Descriptor: | (2R)-2-[(1S)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-hydroxyethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, Ceftriaxone | Authors: | Pandey, S, Schmidt, M. | Deposit date: | 2017-10-01 | Release date: | 2018-06-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Enzyme intermediates captured "on the fly" by mix-and-inject serial crystallography. BMC Biol., 16, 2018
|
|
5KAL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kal by Molmil](/molmil-images/mine/5kal) | Terminal uridylyl transferase 4 from Trypanosoma brucei with bound UTP and UpU | Descriptor: | MAGNESIUM ION, RNA (5'-R(*UP*U)-3'), RNA uridylyltransferase 4, ... | Authors: | Stagno, J.R, Luecke, H, Afasizhev, R. | Deposit date: | 2016-06-01 | Release date: | 2016-10-26 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | RNA Editing TUTase 1: structural foundation of substrate recognition, complex interactions and drug targeting. Nucleic Acids Res., 44, 2016
|
|
6B5Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b5y by Molmil](/molmil-images/mine/6b5y) | Beta-lactamase, mixed with Ceftriaxone, 30ms time point, Shards crystal form | Descriptor: | Beta-lactamase, Ceftriaxone, PHOSPHATE ION | Authors: | Pandey, S, Schmidt, M. | Deposit date: | 2017-09-29 | Release date: | 2018-06-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Enzyme intermediates captured "on the fly" by mix-and-inject serial crystallography. BMC Biol., 16, 2018
|
|
6B6B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b6b by Molmil](/molmil-images/mine/6b6b) | |
6B6A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b6a by Molmil](/molmil-images/mine/6b6a) | Beta-Lactamase, 2secs timepoint, mixed, shards crystal form | Descriptor: | (2R)-2-[(1S)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-hydroxyethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, Ceftriaxone, ... | Authors: | Pandey, S, Schmidt, M. | Deposit date: | 2017-10-01 | Release date: | 2018-06-27 | Last modified: | 2020-01-15 | Method: | X-RAY DIFFRACTION (2.298 Å) | Cite: | Enzyme intermediates captured "on the fly" by mix-and-inject serial crystallography. BMC Biol., 16, 2018
|
|
6B6C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b6c by Molmil](/molmil-images/mine/6b6c) | |
6B6E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b6e by Molmil](/molmil-images/mine/6b6e) | Beta-Lactamase, mixed with Ceftriaxone, needles crystal form, 500ms | Descriptor: | (2R)-2-[(1S)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-hydroxyethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, Ceftriaxone | Authors: | Pandey, S, Schmidt, M. | Deposit date: | 2017-10-01 | Release date: | 2018-06-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.901 Å) | Cite: | Enzyme intermediates captured "on the fly" by mix-and-inject serial crystallography. BMC Biol., 16, 2018
|
|
6B68
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b68 by Molmil](/molmil-images/mine/6b68) | Beta-Lactamase, 100ms timepoint, mixed, shards crystal form | Descriptor: | (2R)-2-[(1S)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-hydroxyethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, Ceftriaxone, ... | Authors: | Pandey, S, Schmidt, M. | Deposit date: | 2017-10-01 | Release date: | 2018-06-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Enzyme intermediates captured "on the fly" by mix-and-inject serial crystallography. BMC Biol., 16, 2018
|
|
5QY3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qy3 by Molmil](/molmil-images/mine/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
|
|
5QY4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qy4 by Molmil](/molmil-images/mine/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
|
|
5QY6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qy6 by Molmil](/molmil-images/mine/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
|
|
5QY5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qy5 by Molmil](/molmil-images/mine/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
|
|
5QY1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qy1 by Molmil](/molmil-images/mine/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
|
|
5QY7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qy7 by Molmil](/molmil-images/mine/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
|
|
5QY9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qy9 by Molmil](/molmil-images/mine/5qy9) | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry C11b | Descriptor: | A1 cistron-splicing factor AAR2, N-ethyl-N-(thiophene-2-carbonyl)-beta-alanine, 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 (1.4 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
|
|
5QY8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qy8 by Molmil](/molmil-images/mine/5qy8) | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry C10a | Descriptor: | 1,3-benzodioxole-5-carbothioamide, 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 (1.59 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
|
|
5QYC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qyc by Molmil](/molmil-images/mine/5qyc) | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry D07a | Descriptor: | 2-fluoranyl-~{N}-(furan-2-ylmethyl)benzenesulfonamide, 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 (1.7 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
|
|
5QYD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qyd by Molmil](/molmil-images/mine/5qyd) | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry E05a | Descriptor: | 2-(2-methylphenyl)acetamide, 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
|
|