4F6W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4f6w by Molmil](/molmil-images/mine/4f6w) | Crystal structure of human CDK8/CYCC in complex with compound 1 (N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-4-[2-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)ethyl]piperazine-1-carboxamide) | Descriptor: | 1,2-ETHANEDIOL, Cyclin-C, Cyclin-dependent kinase 8, ... | Authors: | Schneider, E.V, Boettcher, J, Huber, R, Maskos, K. | Deposit date: | 2012-05-15 | Release date: | 2013-05-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Structure-kinetic relationship study of CDK8/CycC specific compounds. Proc.Natl.Acad.Sci.USA, 110, 2013
|
|
5ISK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5isk by Molmil](/molmil-images/mine/5isk) | |
5IS4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5is4 by Molmil](/molmil-images/mine/5is4) | |
5HCO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5hco by Molmil](/molmil-images/mine/5hco) | Endothiapepsin in complex with hydrazide | Descriptor: | 4-(dimethylamino)benzohydrazide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2016-01-04 | Release date: | 2017-01-11 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
5J25
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5j25 by Molmil](/molmil-images/mine/5j25) | Endothiapepsin in complex with fragment 158 | Descriptor: | 2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide, ACETATE ION, Endothiapepsin, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2016-03-29 | Release date: | 2017-04-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
5ISJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5isj by Molmil](/molmil-images/mine/5isj) | |
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
|
|
3PBD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3pbd by Molmil](/molmil-images/mine/3pbd) | Endothiapepsin in complex with a fragment | Descriptor: | 1H-isoindol-3-amine, Endothiapepsin, GLYCEROL | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-10-20 | Release date: | 2011-10-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.7 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
|
|
3PBZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3pbz by Molmil](/molmil-images/mine/3pbz) | Endothiapepsin in complex with a fragment | Descriptor: | 4-(diethylamino)benzohydrazide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-10-21 | Release date: | 2011-10-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.48 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
|
|
3PCW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3pcw by Molmil](/molmil-images/mine/3pcw) | Endothiapepsin in complex with a fragment | Descriptor: | 4-(trifluoromethyl)benzenecarboximidamide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-10-22 | Release date: | 2011-10-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.25 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
|
|
3PM4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3pm4 by Molmil](/molmil-images/mine/3pm4) | Endothiapepsin in complex with a fragment | Descriptor: | 2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide, Endothiapepsin, GLYCEROL | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-11-16 | Release date: | 2011-11-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.68 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
|
|
3PGI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3pgi by Molmil](/molmil-images/mine/3pgi) | Endothiapepsin in complex with a fragment | Descriptor: | Endothiapepsin, GLYCEROL, N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-11-02 | Release date: | 2011-10-26 | Last modified: | 2023-09-06 | 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
|
|
3PI0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3pi0 by Molmil](/molmil-images/mine/3pi0) | Endothiapepsin in complex with a fragment | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-11-05 | Release date: | 2011-11-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.64 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
|
|
5DR1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dr1 by Molmil](/molmil-images/mine/5dr1) | |
5DR0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dr0 by Molmil](/molmil-images/mine/5dr0) | Endothiapepsin in complex with fragment 203 | Descriptor: | 1,2-ETHANEDIOL, 5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
5DQ4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dq4 by Molmil](/molmil-images/mine/5dq4) | |
5DQ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dq1 by Molmil](/molmil-images/mine/5dq1) | Endothiapepsin in complex with fragment 34 | Descriptor: | 1,2-ETHANEDIOL, 3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one, Endothiapepsin, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G. | Deposit date: | 2015-09-14 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.489 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
5DR8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dr8 by Molmil](/molmil-images/mine/5dr8) | Endothiapepsin in complex with fragment 330 | Descriptor: | 2-chlorobenzohydrazide, ACETATE ION, Endothiapepsin, ... | Authors: | Heine, A, Knoerlein, A, Schiebel, J, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
5DR3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dr3 by Molmil](/molmil-images/mine/5dr3) | Endothiapepsin in complex with fragment 333 | Descriptor: | 1,2-ETHANEDIOL, 4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
5DQ2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dq2 by Molmil](/molmil-images/mine/5dq2) | Endothiapepsin in complex with fragment 48 | Descriptor: | 1,2-ETHANEDIOL, Endothiapepsin, GLYCEROL, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G. | Deposit date: | 2015-09-14 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.514 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
5DR4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dr4 by Molmil](/molmil-images/mine/5dr4) | Endothiapepsin in complex with fragment 231 | Descriptor: | 7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
4Y37
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4y37 by Molmil](/molmil-images/mine/4y37) | Endothiapepsin in complex with fragement 305 | Descriptor: | 4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol, ACETATE ION, Endothiapepsin, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
4Y35
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4y35 by Molmil](/molmil-images/mine/4y35) | |
4Y3A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4y3a by Molmil](/molmil-images/mine/4y3a) | Endothiapepsin in complex with fragment 181 | Descriptor: | 1,2-ETHANEDIOL, 6-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine, ACETATE ION, ... | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Crystallographic Fragment Sreening of an Entire Library To Be Published
|
|
4Y39
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4y39 by Molmil](/molmil-images/mine/4y39) | Endothiapepsin in complex with fragment 75 | Descriptor: | 1,2-ETHANEDIOL, 4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|