5N5U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n5u by Molmil](/molmil-images/mine/5n5u) | |
4YCY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ycy by Molmil](/molmil-images/mine/4ycy) | |
4YD6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yd6 by Molmil](/molmil-images/mine/4yd6) | |
4Y47
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4y47 by Molmil](/molmil-images/mine/4y47) | Endothiapepsin in complex with fragment 162 | Descriptor: | 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide, ACETATE ION, Endothiapepsin, ... | Authors: | Krimmer, S.G, Krug, M, Uehlein, M, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
4YD4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yd4 by Molmil](/molmil-images/mine/4yd4) | |
4YCK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yck by Molmil](/molmil-images/mine/4yck) | |
5V82
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5v82 by Molmil](/molmil-images/mine/5v82) | PIM1 kinase in complex with Cpd17 (1-(6-(4,4-difluoropiperidin-3-yl)pyridin-2-yl)-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine) | Descriptor: | 1-{6-[(3R)-4,4-difluoropiperidin-3-yl]pyridin-2-yl}-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine, Serine/threonine-protein kinase pim-1 | Authors: | Murray, J.M, Wallweber, H. | Deposit date: | 2017-03-21 | Release date: | 2017-05-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.888 Å) | Cite: | Discovery of 5-Azaindazole (GNE-955) as a Potent Pan-Pim Inhibitor with Optimized Bioavailability. J. Med. Chem., 60, 2017
|
|
4YD5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yd5 by Molmil](/molmil-images/mine/4yd5) | Endothiapepsin in complex with fragment 236 | Descriptor: | 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Stieler, M, Heine, A, Klebe, G. | Deposit date: | 2015-02-20 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.209 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
4YD7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yd7 by Molmil](/molmil-images/mine/4yd7) | Endothiapepsin in complex with fragment 255 | Descriptor: | 2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide, ACETATE ION, Endothiapepsin, ... | Authors: | Stieler, M, Heine, A, Klebe, G. | Deposit date: | 2015-02-21 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.419 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
5V80
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5v80 by Molmil](/molmil-images/mine/5v80) | |
4YCT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yct by Molmil](/molmil-images/mine/4yct) | |
4YD3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yd3 by Molmil](/molmil-images/mine/4yd3) | Endothiapepsin in complex with fragment 224 | Descriptor: | 2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Stieler, M, Heine, A, Klebe, G. | Deposit date: | 2015-02-20 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.248 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
3FCO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3fco by Molmil](/molmil-images/mine/3fco) | Crystal Structure of 11beta-Hydroxysteroid Dehydrogenase 1 (11b-HSD1) in Complex with Benzamide Inhibitor | Descriptor: | Corticosteroid 11-beta-dehydrogenase isozyme 1, N-cyclopropyl-N-(cis-4-cyclopropyl-4-hydroxycyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Wang, Z, Sudom, A, Walker, N.P. | Deposit date: | 2008-11-21 | Release date: | 2009-12-01 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Optimization of novel di-substituted cyclohexylbenzamide derivatives as potent 11 beta-HSD1 inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
|
|
2NVC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2nvc by Molmil](/molmil-images/mine/2nvc) | Human Aldose Reductase complexed with novel naphtho[1,2-d]isothiazole acetic acid derivative (3) | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID | Authors: | Steuber, H, Heine, A, Klebe, G. | Deposit date: | 2006-11-12 | Release date: | 2007-04-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Evidence for a novel binding site conformer of aldose reductase in ligand-bound state J.Mol.Biol., 369, 2007
|
|
2NVD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2nvd by Molmil](/molmil-images/mine/2nvd) | Human Aldose Reductase complexed with novel naphtho[1,2-d]isothiazole acetic acid derivative (2) | Descriptor: | 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Heine, A, Klebe, G. | Deposit date: | 2006-11-12 | Release date: | 2007-04-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Evidence for a novel binding site conformer of aldose reductase in ligand-bound state J.Mol.Biol., 369, 2007
|
|
2HV5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2hv5 by Molmil](/molmil-images/mine/2hv5) | Human Aldose Reductase complexed with inhibitor zopolrestat after three days soaking (3days_soaked_3) | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Heine, A, Klebe, G. | Deposit date: | 2006-07-27 | Release date: | 2006-10-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions. J.Mol.Biol., 363, 2006
|
|
2HVN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2hvn by Molmil](/molmil-images/mine/2hvn) | Human Aldose Reductase-zopolrestat complex obtained by cocrystallisation after one day (1day_cocryst) | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Heine, A, Klebe, G. | Deposit date: | 2006-07-29 | Release date: | 2006-10-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions. J.Mol.Biol., 363, 2006
|
|
2HVO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2hvo by Molmil](/molmil-images/mine/2hvo) | Human Aldose Reductase-zopolrestat complex obtained by cocrystallisation (10days_cocryst) | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Heine, A, Klebe, G. | Deposit date: | 2006-07-29 | Release date: | 2006-10-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions. J.Mol.Biol., 363, 2006
|
|
3PB5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3pb5 by Molmil](/molmil-images/mine/3pb5) | Endothiapepsin in complex with a fragment | Descriptor: | Endothiapepsin, GLYCEROL, N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-10-20 | Release date: | 2011-10-19 | Last modified: | 2018-03-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
|
|
4Y36
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4y36 by Molmil](/molmil-images/mine/4y36) | Endothiapepsin in complex with fragment 4 | Descriptor: | 1,2-ETHANEDIOL, 3-methylbenzohydrazide, Endothiapepsin, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
4Y3P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4y3p by Molmil](/molmil-images/mine/4y3p) | Endothiapepsin in complex with fragment 17 | Descriptor: | 1-(6-methylpyrimidin-4-yl)azepane, Endothiapepsin, GLYCEROL | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
4Y3E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4y3e by Molmil](/molmil-images/mine/4y3e) | Endothiapepsin in complex with fragment 5 | Descriptor: | 1H-isoindol-3-amine, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
4Y3W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4y3w by Molmil](/molmil-images/mine/4y3w) | Endothiapepsin in complex with fragment 35 | Descriptor: | (2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine, 1,2-ETHANEDIOL, Endothiapepsin, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
4Y3Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4y3z by Molmil](/molmil-images/mine/4y3z) | Endothiapepsin in complex with fragment 41 | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Endothiapepsin, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
4Y43
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4y43 by Molmil](/molmil-images/mine/4y43) | Endothiapepsin in complex with fragment 42 | Descriptor: | (1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine, 1,2-ETHANEDIOL, Endothiapepsin, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|