7DJ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dj1 by Molmil](/molmil-images/mine/7dj1) | Crystal structure of the G26C mutant of LeuT | Descriptor: | LEUCINE, Na(+):neurotransmitter symporter (Snf family), SODIUM ION | Authors: | Fan, J, Xiao, Y, Sun, Z, Zhou, X. | Deposit date: | 2020-11-19 | Release date: | 2021-04-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.528 Å) | Cite: | Crystal structures of LeuT reveal conformational dynamics in the outward-facing states. J.Biol.Chem., 296, 2021
|
|
7DII
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dii by Molmil](/molmil-images/mine/7dii) | Crystal structure of LeuT in lipidic cubic phase at pH 7 | Descriptor: | LEUCINE, Na(+):neurotransmitter symporter (Snf family), SODIUM ION | Authors: | Fan, J, Xiao, Y, Sun, Z, Zhou, X. | Deposit date: | 2020-11-19 | Release date: | 2021-04-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.403 Å) | Cite: | Crystal structures of LeuT reveal conformational dynamics in the outward-facing states. J.Biol.Chem., 296, 2021
|
|
6XX0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xx0 by Molmil](/molmil-images/mine/6xx0) | Crystal structure of NEMO in complex with Ubv-LIN | Descriptor: | Inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase gamma, isoform CRA_b, ... | Authors: | Akutsu, M, Skenderovic, A, Garcia-Pardo, J, Maculins, T, Dikic, I. | Deposit date: | 2020-01-26 | Release date: | 2021-02-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of Protein-Protein Interaction Inhibitors by Integrating Protein Engineering and Chemical Screening Platforms. Cell Chem Biol, 27, 2020
|
|
7DIX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dix by Molmil](/molmil-images/mine/7dix) | Crystal structure of LeuT in lipidic cubic phase at pH 5 | Descriptor: | Na(+):neurotransmitter symporter (Snf family), SELENOMETHIONINE, SODIUM ION | Authors: | Fan, J, Xiao, Y, Sun, Z, Zhou, X. | Deposit date: | 2020-11-19 | Release date: | 2021-04-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.49 Å) | Cite: | Crystal structures of LeuT reveal conformational dynamics in the outward-facing states. J.Biol.Chem., 296, 2021
|
|
6XZ9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xz9 by Molmil](/molmil-images/mine/6xz9) | Structure of aldosterone synthase (CYP11B2) in complex with 5-chloro-3,3-dimethyl-2-[5-[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxy-3-pyridyl]isoindolin-1-one | Descriptor: | 5-chloranyl-3,3-dimethyl-2-[5-[1-(1-methylpyrazol-4-yl)carbonylazetidin-3-yl]oxypyridin-3-yl]isoindol-1-one, Cytochrome P450 11B2, mitochondrial, ... | Authors: | Kuglstatter, A, Joseph, C, Benz, J. | Deposit date: | 2020-02-03 | Release date: | 2020-06-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Discovery of 3-Pyridyl Isoindolin-1-one Derivatives as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors. J.Med.Chem., 63, 2020
|
|
7DJ2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dj2 by Molmil](/molmil-images/mine/7dj2) | Crystal structure of the G26C/E290S mutant of LeuT | Descriptor: | LEUCINE, Na(+):neurotransmitter symporter (Snf family), SODIUM ION, ... | Authors: | Fan, J, Xiao, Y, Sun, Z, Zhou, X. | Deposit date: | 2020-11-19 | Release date: | 2021-04-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structures of LeuT reveal conformational dynamics in the outward-facing states. J.Biol.Chem., 296, 2021
|
|
5ADE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ade by Molmil](/molmil-images/mine/5ade) | Structure of rat neuronal nitric oxide synthase M336V D597N mutant heme domain in complex with 7-((4-Chloro-3-((methylamino)methyl) phenoxy)methyl)quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[4-chloranyl-3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2015-08-20 | Release date: | 2015-10-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015
|
|
6LXY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lxy by Molmil](/molmil-images/mine/6lxy) | IRAK4 in complex with inhibitor | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide, SULFATE ION | Authors: | Ghosh, K, Bose, S. | Deposit date: | 2020-02-12 | Release date: | 2020-11-25 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Optimization of Nicotinamides as Potent and Selective IRAK4 Inhibitors with Efficacy in a Murine Model of Psoriasis. Acs Med.Chem.Lett., 11, 2020
|
|
6X85
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6x85 by Molmil](/molmil-images/mine/6x85) | Crystal Structure of TNFalpha with indolinone compound 9 | Descriptor: | 1-{[2-(difluoromethoxy)phenyl]methyl}-2,2-dimethyl-1,2-dihydro-3H-indol-3-one, Tumor necrosis factor | Authors: | Longenecker, K.L, Stoll, V.S. | Deposit date: | 2020-06-01 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design. J.Med.Chem., 64, 2021
|
|
6EPV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6epv by Molmil](/molmil-images/mine/6epv) | The ATAD2 bromodomain in complex with compound 5 | Descriptor: | (2~{R})-2-azanyl-~{N}-(4-oxidanylidene-6,7-dihydro-5~{H}-1,3-benzothiazol-2-yl)propanamide, ATPase family AAA domain-containing protein 2, SULFATE ION | Authors: | Sledz, P, Caflisch, A. | Deposit date: | 2017-10-12 | Release date: | 2018-10-31 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.793 Å) | Cite: | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers. Acs Med.Chem.Lett., 11, 2020
|
|
7DJC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7djc by Molmil](/molmil-images/mine/7djc) | Crystal structure of the G26C/Q250A mutant of LeuT | Descriptor: | LEUCINE, Na(+):neurotransmitter symporter (Snf family), SODIUM ION, ... | Authors: | Fan, J, Xiao, Y, Sun, Z, Zhou, X. | Deposit date: | 2020-11-20 | Release date: | 2021-04-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.701 Å) | Cite: | Crystal structures of LeuT reveal conformational dynamics in the outward-facing states. J.Biol.Chem., 296, 2021
|
|
6EPX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6epx by Molmil](/molmil-images/mine/6epx) | The ATAD2 bromodomain in complex with compound 3 | Descriptor: | (2~{R})-2-carbamimidamido-~{N}-(4-ethanoyl-1,3-thiazolidin-2-yl)propanamide, ATPase family AAA domain-containing protein 2, SULFATE ION | Authors: | Sledz, P, Caflisch, A. | Deposit date: | 2017-10-12 | Release date: | 2018-10-31 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers. Acs Med.Chem.Lett., 11, 2020
|
|
6X8F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6x8f by Molmil](/molmil-images/mine/6x8f) | Crystal structure of TYK2 with Compound 11 | Descriptor: | Non-receptor tyrosine-protein kinase TYK2, [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile | Authors: | Vajdos, F.F, Knafels, J.D. | Deposit date: | 2020-06-01 | Release date: | 2020-11-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases. J.Med.Chem., 63, 2020
|
|
6L7Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6l7y by Molmil](/molmil-images/mine/6l7y) | Crystal structure of Cet1 from Trypanosoma cruzi in complex with #466 ligand. | Descriptor: | 3,4,6,7-tetrahydroacridine-1,8(2H,5H)-dione, SULFATE ION, mRNA_triPase domain-containing protein | Authors: | Kuwabara, N, Ho, K. | Deposit date: | 2019-11-03 | Release date: | 2020-06-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Crystal structures of the RNA triphosphatase fromTrypanosoma cruziprovide insights into how it recognizes the 5'-end of the RNA substrate. J.Biol.Chem., 295, 2020
|
|
7DLA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dla by Molmil](/molmil-images/mine/7dla) | |
4ZT3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zt3 by Molmil](/molmil-images/mine/4zt3) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor N-(3,5-dichlorobenzyl)-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (Chem 1614) | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, METHIONINE, ... | Authors: | Koh, C.-Y, Hol, W.G.J. | Deposit date: | 2015-05-14 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 5-Fluoroimidazo[4,5-b]pyridine Is a Privileged Fragment That Conveys Bioavailability to Potent Trypanosomal Methionyl-tRNA Synthetase Inhibitors. Acs Infect Dis., 2, 2016
|
|
6L8E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6l8e by Molmil](/molmil-images/mine/6l8e) | Crystal structure of heterohexameric YoeB-YefM complex bound to 26bp-DNA | Descriptor: | DNA (26-mer), YefM Antitoxin, YoeB toxin | Authors: | Yue, J, Xue, L. | Deposit date: | 2019-11-06 | Release date: | 2020-09-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Distinct oligomeric structures of the YoeB-YefM complex provide insights into the conditional cooperativity of type II toxin-antitoxin system. Nucleic Acids Res., 48, 2020
|
|
6X8Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6x8z by Molmil](/molmil-images/mine/6x8z) | Crystal structure of N-truncated human B12 chaperone CblD(C262S)-thiolato-cob(III)alamin complex (108-296) | Descriptor: | COBALAMIN, Methylmalonic aciduria and homocystinuria type D protein, mitochondrial | Authors: | Mascarenhas, R, Li, Z, Koutmos, M, Banerjee, R. | Deposit date: | 2020-06-02 | Release date: | 2020-09-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | An Interprotein Co-S Coordination Complex in the B 12 -Trafficking Pathway. J.Am.Chem.Soc., 142, 2020
|
|
4ZUL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zul by Molmil](/molmil-images/mine/4zul) | Structure ALDH7A1 complexed with alpha-aminoadipate | Descriptor: | 2-AMINOHEXANEDIOIC ACID, Alpha-aminoadipic semialdehyde dehydrogenase, TETRAETHYLENE GLYCOL, ... | Authors: | Luo, M, Tanner, J.J. | Deposit date: | 2015-05-16 | Release date: | 2015-08-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Structural Basis of Substrate Recognition by Aldehyde Dehydrogenase 7A1. Biochemistry, 54, 2015
|
|
6X9D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6x9d by Molmil](/molmil-images/mine/6x9d) | |
6LI4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6li4 by Molmil](/molmil-images/mine/6li4) | Crystal structure of MCR-1-S | Descriptor: | Probable phosphatidylethanolamine transferase Mcr-1, ZINC ION | Authors: | Zhang, Q, Wang, M, Sun, H. | Deposit date: | 2019-12-10 | Release date: | 2020-09-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Resensitizing carbapenem- and colistin-resistant bacteria to antibiotics using auranofin. Nat Commun, 11, 2020
|
|
4ZX8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zx8 by Molmil](/molmil-images/mine/4zx8) | |
6L70
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6l70 by Molmil](/molmil-images/mine/6l70) | Complex structure of PEDV 3CLpro with GC376 | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, PEDV main protease | Authors: | Ye, G, Peng, G.Q. | Deposit date: | 2019-10-30 | Release date: | 2020-04-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Structural Basis for Inhibiting Porcine Epidemic Diarrhea Virus Replication with the 3C-Like Protease Inhibitor GC376. Viruses, 12, 2020
|
|
5A6Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5a6y by Molmil](/molmil-images/mine/5a6y) | Structure of the LecB lectin from Pseudomonas aeruginosa strain PA14 in complex with mannose-alpha1,3mannoside | Descriptor: | CALCIUM ION, FUCOSE-BINDING LECTIN PA-IIL, GLYCEROL, ... | Authors: | Sommer, R, Wagner, S, Varrot, A, Khaledi, A, Haussler, S, Imberty, A, Titz, A. | Deposit date: | 2015-07-02 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | The virulence factor LecB varies in clinical isolates: consequences for ligand binding and drug discovery. Chem Sci, 7, 2016
|
|
6XTQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xtq by Molmil](/molmil-images/mine/6xtq) | |