3R4M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3r4m by Molmil](/molmil-images/mine/3r4m) | Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | Descriptor: | 4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE, Heat shock protein HSP 90-alpha | Authors: | Almassy, R.J. | Deposit date: | 2011-03-17 | Release date: | 2011-04-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide. J.Med.Chem., 54, 2011
|
|
6X3N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6x3n by Molmil](/molmil-images/mine/6x3n) | Co-structure of BTK kinase domain with L-005085737 inhibitor | Descriptor: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | Authors: | Fischmann, T.O. | Deposit date: | 2020-05-21 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes. Bioorg.Med.Chem.Lett., 30, 2020
|
|
4M38
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4m38 by Molmil](/molmil-images/mine/4m38) | |
6X3O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6x3o by Molmil](/molmil-images/mine/6x3o) | Co-structure of BTK kinase domain with L-005191930 inhibitor | Descriptor: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxo-3,5,6,7,8,8a-hexahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | Authors: | Fischmann, T.O. | Deposit date: | 2020-05-21 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes. Bioorg.Med.Chem.Lett., 30, 2020
|
|
6WWA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wwa by Molmil](/molmil-images/mine/6wwa) | Crystal structure of human SHLD2-SHLD3-REV7 complex | Descriptor: | Mitotic spindle assembly checkpoint protein MAD2B, Shieldin complex subunit 2,Shieldin complex subunit 3 chimera | Authors: | Xie, W, Patel, D.J. | Deposit date: | 2020-05-08 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Molecular mechanisms of assembly and TRIP13-mediated remodeling of the human Shieldin complex. Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
6WW9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ww9 by Molmil](/molmil-images/mine/6ww9) | Crystal structure of human REV7(R124A)-SHLD3(35-58) complex | Descriptor: | Mitotic spindle assembly checkpoint protein MAD2B, Shieldin complex subunit 3 | Authors: | Xie, W, Patel, D.J. | Deposit date: | 2020-05-08 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Molecular mechanisms of assembly and TRIP13-mediated remodeling of the human Shieldin complex. Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
4I5S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4i5s by Molmil](/molmil-images/mine/4i5s) | Structure and function of sensor histidine kinase | Descriptor: | Putative histidine kinase CovS; VicK-like protein | Authors: | Cai, Y. | Deposit date: | 2012-11-28 | Release date: | 2013-03-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Mechanistic insights revealed by the crystal structure of a histidine kinase with signal transducer and sensor domains Plos Biol., 11, 2013
|
|
5CEO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ceo by Molmil](/molmil-images/mine/5ceo) | DLK in complex with inhibitor 2-((6-(3,3-difluoropyrrolidin-1-yl)-4-(1-(oxetan-3-yl)piperidin-4-yl)pyridin-2-yl)amino)isonicotinonitrile | Descriptor: | 2-[[6-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile, Mitogen-activated protein kinase kinase kinase 12 | Authors: | HARRIS, S.F, YIN, J. | Deposit date: | 2015-07-07 | Release date: | 2015-10-14 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12). J.Med.Chem., 58, 2015
|
|
5CEN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5cen by Molmil](/molmil-images/mine/5cen) | Crystal structure of DLK (kinase domain) | Descriptor: | Mitogen-activated protein kinase kinase kinase 12 | Authors: | HARRIS, S.F, YIN, J. | Deposit date: | 2015-07-07 | Release date: | 2015-10-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12). J.Med.Chem., 58, 2015
|
|
5CEP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5cep by Molmil](/molmil-images/mine/5cep) | |
5CEQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ceq by Molmil](/molmil-images/mine/5ceq) | |
6X3P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6x3p by Molmil](/molmil-images/mine/6x3p) | Co-structure of BTK kinase domain with L-005298385 inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-{8-amino-3-[(6R,8aS)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-(cyclopropyloxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, ... | Authors: | Fischmann, T.O. | Deposit date: | 2020-05-21 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes. Bioorg.Med.Chem.Lett., 30, 2020
|
|
6XNV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xnv by Molmil](/molmil-images/mine/6xnv) | CRYSTAL STRUCTURE OF LISTERIA MONOCYTOGENES CBPB PROTEIN (LMO1009) IN COMPLEX WITH C-DI-AMP | Descriptor: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide, CBS domain-containing protein | Authors: | Luo, S, Tong, L. | Deposit date: | 2020-07-04 | Release date: | 2020-09-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | (p)ppGpp and c-di-AMP Homeostasis Is Controlled by CbpB in Listeria monocytogenes. Mbio, 11, 2020
|
|
6XNU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xnu by Molmil](/molmil-images/mine/6xnu) | |
8HKX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hkx by Molmil](/molmil-images/mine/8hkx) | |
8HKY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hky by Molmil](/molmil-images/mine/8hky) | |
8HKZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hkz by Molmil](/molmil-images/mine/8hkz) | |
8HKU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hku by Molmil](/molmil-images/mine/8hku) | |
8HKV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hkv by Molmil](/molmil-images/mine/8hkv) | |
6J1L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6j1l by Molmil](/molmil-images/mine/6j1l) | Crystal Structure Analysis of the ROR gamma(C455E) | Descriptor: | 2-[4-(ethylsulfonyl)phenyl]-N-[2'-fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)[1,1'-biphenyl]-4-yl]acetamide, Nuclear receptor ROR-gamma | Authors: | zhang, Y, Li, C.C, wu, X.S. | Deposit date: | 2018-12-28 | Release date: | 2019-05-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery and Characterization of XY101, a Potent, Selective, and Orally Bioavailable ROR gamma Inverse Agonist for Treatment of Castration-Resistant Prostate Cancer. J.Med.Chem., 62, 2019
|
|
8HL2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hl2 by Molmil](/molmil-images/mine/8hl2) | |
8HL3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hl3 by Molmil](/molmil-images/mine/8hl3) | |
8HL5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hl5 by Molmil](/molmil-images/mine/8hl5) | |
8HFQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hfq by Molmil](/molmil-images/mine/8hfq) | Cryo-EM structure of CpcL-PBS from cyanobacterium Synechocystis sp. PCC 6803 | Descriptor: | C-phycocyanin alpha subunit, C-phycocyanin beta subunit, Ferredoxin--NADP reductase, ... | Authors: | Zheng, L, Zhang, Z, Wang, H, Zheng, Z, Gao, N, Zhao, J. | Deposit date: | 2022-11-11 | Release date: | 2023-11-08 | Method: | ELECTRON MICROSCOPY (2.64 Å) | Cite: | Cryo-EM and femtosecond spectroscopic studies provide mechanistic insight into the energy transfer in CpcL-phycobilisomes. Nat Commun, 14, 2023
|
|
8HL4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hl4 by Molmil](/molmil-images/mine/8hl4) | |