5TBE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5tbe by Molmil](/molmil-images/mine/5tbe) | Human p38alpha MAP Kinase in Complex with Dibenzosuberone Compound 2 | Descriptor: | Mitogen-activated protein kinase 14, ~{N}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylcarbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-2-carboxamide | Authors: | Buehrmann, M, Rauh, D. | Deposit date: | 2016-09-12 | Release date: | 2017-04-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Optimized Target Residence Time: Type I1/2 Inhibitors for p38 alpha MAP Kinase with Improved Binding Kinetics through Direct Interaction with the R-Spine. Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
1KS0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ks0 by Molmil](/molmil-images/mine/1ks0) | The First Fibronectin Type II Module from Human Matrix Metalloproteinase 2 | Descriptor: | Matrix Metalloproteinase 2 | Authors: | Gehrmann, M, Briknarova, K, Banyai, L, Patthy, L, Llinas, M. | Deposit date: | 2002-01-10 | Release date: | 2002-02-20 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | The col-1 module of human matrix metalloproteinase-2 (MMP-2): structural/functional relatedness between gelatin-binding fibronectin type II modules and lysine-binding kringle domains. Biol.Chem., 383, 2002
|
|
5ML5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ml5 by Molmil](/molmil-images/mine/5ml5) | Human p38alpha MAPK in complex with imidazolyl pyridine inhibitor 11b | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Buehrmann, M, Rauh, D. | Deposit date: | 2016-12-06 | Release date: | 2017-04-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Optimized 4,5-Diarylimidazoles as Potent/Selective Inhibitors of Protein Kinase CK1 delta and Their Structural Relation to p38 alpha MAPK. Molecules, 22, 2017
|
|
5MTX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mtx by Molmil](/molmil-images/mine/5mtx) | Dibenzooxepinone inhibitor 12b in complex with p38 MAPK | Descriptor: | 3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-6~{H}-benzo[c][1]benzoxepine-9-carboxamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Buehrmann, M, Rauh, D. | Deposit date: | 2017-01-11 | Release date: | 2017-09-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design, Synthesis, and Biological Evaluation of Novel Type I(1)/2 p38 alpha MAP Kinase Inhibitors with Excellent Selectivity, High Potency, and Prolonged Target Residence Time by Interfering with the R-Spine. J. Med. Chem., 60, 2017
|
|
5N65
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n65 by Molmil](/molmil-images/mine/5n65) | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9h | Descriptor: | 2-phenyl-~{N}4-(2-thiophen-2-ylethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 | Authors: | Buehrmann, M, Mueller, M.P, Wiedemann, B, Rauh, D. | Deposit date: | 2017-02-14 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK. PLoS ONE, 12, 2017
|
|
5N64
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n64 by Molmil](/molmil-images/mine/5n64) | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9g | Descriptor: | 2-phenyl-~{N}4-(thiophen-2-ylmethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 | Authors: | Buehrmann, M, Mueller, M.P, Wiedemann, B, Rauh, D. | Deposit date: | 2017-02-14 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK. PLoS ONE, 12, 2017
|
|
5N66
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n66 by Molmil](/molmil-images/mine/5n66) | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9j | Descriptor: | 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA, Mitogen-activated protein kinase 14, ~{N}4-[[4-(cyclopropylmethyl)furan-2-yl]methyl]-2-phenyl-quinazoline-4,7-diamine | Authors: | Buehrmann, M, Mueller, M.P, Wiedemann, B, Rauh, D. | Deposit date: | 2017-02-14 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK. PLoS ONE, 12, 2017
|
|
5MTY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mty by Molmil](/molmil-images/mine/5mty) | Dibenzosuberone inhibitor 8e in complex with p38 MAPK | Descriptor: | Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside, ~{N}-[2,4-bis(fluoranyl)-5-[[14-(2-hydroxyethylcarbamoyl)-2-oxidanylidene-6-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]amino]phenyl]thiophene-2-carboxamide | Authors: | Buehrmann, M, Rauh, D. | Deposit date: | 2017-01-11 | Release date: | 2017-09-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Design, Synthesis, and Biological Evaluation of Novel Type I(1)/2 p38 alpha MAP Kinase Inhibitors with Excellent Selectivity, High Potency, and Prolonged Target Residence Time by Interfering with the R-Spine. J. Med. Chem., 60, 2017
|
|
5N67
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n67 by Molmil](/molmil-images/mine/5n67) | |
5N68
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n68 by Molmil](/molmil-images/mine/5n68) | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9m | Descriptor: | 2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 | Authors: | Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2017-02-14 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK. PLoS ONE, 12, 2017
|
|
5N63
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n63 by Molmil](/molmil-images/mine/5n63) | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9c | Descriptor: | Mitogen-activated protein kinase 14, ~{N}4-[(4-fluorophenyl)methyl]-2-phenyl-quinazoline-4,7-diamine | Authors: | Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2017-02-14 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK. PLoS ONE, 12, 2017
|
|
7OVM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ovm by Molmil](/molmil-images/mine/7ovm) | Protein kinase MKK7 in complex with cyclobutyl-substituted indazole | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 7, ~{N}-[(1-cyclobutyl-1,2,3-triazol-4-yl)methyl]-3-(1~{H}-indazol-3-yl)-5-(propanoylamino)benzamide | Authors: | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | Deposit date: | 2021-06-15 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries. J.Med.Chem., 65, 2022
|
|
7OVN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ovn by Molmil](/molmil-images/mine/7ovn) | Protein kinase MKK7 in complex with tolyl-substituted indazole | Descriptor: | 3-(1~{H}-indazol-3-yl)-~{N}-[[1-(2-methylphenyl)-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide, Dual specificity mitogen-activated protein kinase kinase 7 | Authors: | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | Deposit date: | 2021-06-15 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries. J.Med.Chem., 65, 2022
|
|
7OVL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ovl by Molmil](/molmil-images/mine/7ovl) | Protein kinase MKK7 in complex with methoxycyclohexyl-substituted indazole | Descriptor: | 3-(2~{H}-indazol-3-yl)-~{N}-[[1-[(1~{R},2~{R})-2-methoxycyclohexyl]-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide, Dual specificity mitogen-activated protein kinase kinase 7 | Authors: | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | Deposit date: | 2021-06-15 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries. J.Med.Chem., 65, 2022
|
|
5O8U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5o8u by Molmil](/molmil-images/mine/5o8u) | |
5O8V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5o8v by Molmil](/molmil-images/mine/5o8v) | |
5OMG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5omg by Molmil](/molmil-images/mine/5omg) | p38alpha in complex with pyrazolobenzothiazine inhibitor COXP4M12 | Descriptor: | 3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Buehrmann, M, Rauh, D. | Deposit date: | 2017-07-31 | Release date: | 2019-03-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Co-crystal structure determination and cellular evaluation of 1,4-dihydropyrazolo[4,3-c] [1,2] benzothiazine 5,5-dioxide p38 alpha MAPK inhibitors. Biochem.Biophys.Res.Commun., 511, 2019
|
|
5OMH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5omh by Molmil](/molmil-images/mine/5omh) | p38alpha in complex with pyrazolobenzothiazine inhibitor COXH11 | Descriptor: | 1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide, Mitogen-activated protein kinase 14 | Authors: | Buehrmann, M, Rauh, D. | Deposit date: | 2017-07-31 | Release date: | 2019-03-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Co-crystal structure determination and cellular evaluation of 1,4-dihydropyrazolo[4,3-c] [1,2] benzothiazine 5,5-dioxide p38 alpha MAPK inhibitors. Biochem.Biophys.Res.Commun., 511, 2019
|
|
3CS0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3cs0 by Molmil](/molmil-images/mine/3cs0) | Crystal structure of DegP24 | Descriptor: | Periplasmic serine endoprotease DegP, pentapeptide | Authors: | Krojer, T, Sawa, J, Schaefer, E, Saibil, H.R, Ehrmann, M, Clausen, T. | Deposit date: | 2008-04-08 | Release date: | 2008-05-27 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural basis for the regulated protease and chaperone function of DegP Nature, 453, 2008
|
|
1KY9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ky9 by Molmil](/molmil-images/mine/1ky9) | Crystal Structure of DegP (HtrA) | Descriptor: | PROTEASE DO | Authors: | Krojer, T, Garrido-Franco, M, Huber, R, Ehrmann, M, Clausen, T. | Deposit date: | 2002-02-04 | Release date: | 2002-04-03 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structure of DegP (HtrA) reveals a new protease-chaperone machine. Nature, 416, 2002
|
|
6Z0E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6z0e by Molmil](/molmil-images/mine/6z0e) | |
6Z0X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6z0x by Molmil](/molmil-images/mine/6z0x) | |
6Z0Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6z0y by Molmil](/molmil-images/mine/6z0y) | |
3NWU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3nwu by Molmil](/molmil-images/mine/3nwu) | Substrate induced remodeling of the active site regulates HtrA1 activity | Descriptor: | SULFATE ION, Serine protease HTRA1 | Authors: | Truebestein, L, Tennstaedt, A, Hauske, P, Krojer, T, Kaiser, M, Clausen, T, Ehrmann, M. | Deposit date: | 2010-07-11 | Release date: | 2011-02-23 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Substrate-induced remodeling of the active site regulates human HTRA1 activity. Nat.Struct.Mol.Biol., 18, 2011
|
|
3NZI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3nzi by Molmil](/molmil-images/mine/3nzi) | Substrate induced remodeling of the active site regulates HtrA1 activity | Descriptor: | Citrate synthase, Serine protease HTRA1 | Authors: | Truebestein, L, Tennstaedt, A, Hauske, P, Krojer, T, Kaiser, M, Clausen, T, Ehrmann, M. | Deposit date: | 2010-07-16 | Release date: | 2011-02-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Substrate-induced remodeling of the active site regulates human HTRA1 activity. Nat.Struct.Mol.Biol., 18, 2011
|
|