3ZG3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zg3 by Molmil](/molmil-images/mine/3zg3) | STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH THE PYRIDINE INHIBITOR N-(1-(5-(trifluoromethyl)(pyridin-2-yl)) piperidin-4yl)-N-(4-(trifluoromethyl)phenyl)pyridin-3-amine (EPL- BS967, UDD) | Descriptor: | N-[4-(trifluoromethyl)phenyl]-N-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | Authors: | Hargrove, T.Y, Wawrzak, Z, Keenan, M, Chatelain, E, Lepesheva, G.I. | Deposit date: | 2012-12-14 | Release date: | 2013-09-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Complexes of Trypanosoma Cruzi Sterol 14Alpha-Demethylase (Cyp51) with Two Pyridine-Based Drug Candidates for Chagas Disease: Structural Basis for Pathogen-Selectivity J.Biol.Chem., 288, 2013
|
|
5DX4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dx4 by Molmil](/molmil-images/mine/5dx4) | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-methoxybenzenesulfonamide, Bromodomain-containing protein 4, ... | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | Deposit date: | 2015-09-23 | Release date: | 2016-01-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation J.Med.Chem., 59, 2016
|
|
3ZOO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zoo by Molmil](/molmil-images/mine/3zoo) | |
2PJA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2pja by Molmil](/molmil-images/mine/2pja) | |
3ZK6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zk6 by Molmil](/molmil-images/mine/3zk6) | Crystal structure of Bcl-xL in complex with inhibitor (Compound 2). | Descriptor: | BCL-2-LIKE PROTEIN 1, N-(3-(5-(1-(2-(benzo[d]thiazol-2-yl)hydrazono)ethyl)furan-2-yl)phenylsulfonyl)-6-phenylhexanamide | Authors: | Czabotar, P.E, Lessene, G.L, Smith, B.J, Colman, P.M. | Deposit date: | 2013-01-22 | Release date: | 2013-04-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Structure-Guided Design of a Selective Bcl-Xl Inhibitor Nat.Chem.Biol., 9, 2013
|
|
3ZBL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zbl by Molmil](/molmil-images/mine/3zbl) | Crystal structure of SCP2 thiolase from Leishmania mexicana: The C123S mutant. | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-KETOACYL-COA THIOLASE-LIKE PROTEIN, CHLORIDE ION, ... | Authors: | Harijan, R.K, Kiema, T.-R, Weiss, M.S, Michels, P.A.M, Wierenga, R.K. | Deposit date: | 2012-11-10 | Release date: | 2013-08-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structures of Scp2-Thiolases of Trypanosomatidae, Human Pathogens Causing Widespread Tropical Diseases: The Importance for Catalysis of the Cysteine of the Unique Hdcf Loop. Biochem.J., 455, 2013
|
|
4ZHX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zhx by Molmil](/molmil-images/mine/4zhx) | Novel binding site for allosteric activation of AMPK | Descriptor: | (5S,6R,7R,9R,13cR,14R,16aS)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,14,15,16,16a-octahydro-5H,13cH-5,9-epoxy-4b,9a,1 5-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-ol, 3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile, 5'-AMP-activated protein kinase catalytic subunit alpha-2, ... | Authors: | Langendorf, C.G, Ngoei, K.R, Issa, S.M.A, Ling, N, Gorman, M.A, Parker, M.W, Sakamoto, K, Scott, J.W, Oakhill, J.S, Kemp, B.E. | Deposit date: | 2015-04-27 | Release date: | 2016-03-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Structural basis of allosteric and synergistic activation of AMPK by furan-2-phosphonic derivative C2 binding. Nat Commun, 7, 2016
|
|
3ZJG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zjg by Molmil](/molmil-images/mine/3zjg) | A20 OTU domain with irreversibly oxidised Cys103 from 60 min H2O2 soak. | Descriptor: | CHLORIDE ION, TUMOR NECROSIS FACTOR ALPHA-INDUCED PROTEIN 3 | Authors: | Kulathu, Y, Garcia, F.J, Mevissen, T.E.T, Busch, M, Arnaudo, N, Carroll, K.S, Barford, D, Komander, D. | Deposit date: | 2013-01-17 | Release date: | 2013-03-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Regulation of A20 and Other Otu Deubiquitinases by Reversible Oxidation Nat.Commun., 4, 2013
|
|
5E1S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5e1s by Molmil](/molmil-images/mine/5e1s) | The Crystal structure of INSR Tyrosine Kinase in complex with the Inhibitor BI 885578 | Descriptor: | (5R)-N-(1-{2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl}-1H-pyrazol-3-yl)-5,8-dimethyl-9-phenyl-6,8-dihydro-5H-pyrazolo[3,4-h]quinazolin-2-amine, Insulin receptor | Authors: | Kessler, D, Zahn, S, Sanderson, M, Wolkerstorfer, B. | Deposit date: | 2015-09-30 | Release date: | 2015-10-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.264 Å) | Cite: | BI 885578, a Novel IGF1R/INSR Tyrosine Kinase Inhibitor with Pharmacokinetic Properties That Dissociate Antitumor Efficacy and Perturbation of Glucose Homeostasis. Mol.Cancer Ther., 14, 2015
|
|
2PRM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2prm by Molmil](/molmil-images/mine/2prm) | The structures of apo- and inhibitor bound human dihydroorotate dehydrogenase reveal conformational flexibility within the inhibitor binding site | Descriptor: | Dihydroorotate dehydrogenase, mitochondrial, FLAVIN MONONUCLEOTIDE, ... | Authors: | Walse, B, Dufe, V.T, Al-Karadaghi, S. | Deposit date: | 2007-05-04 | Release date: | 2008-05-20 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | The structures of human dihydroorotate dehydrogenase with and without inhibitor reveal conformational flexibility in the inhibitor and substrate binding sites Biochemistry, 47, 2008
|
|
3ZBK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zbk by Molmil](/molmil-images/mine/3zbk) | Crystal structure of SCP2 thiolase from Leishmania mexicana: The C123A mutant. | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-KETOACYL-COA THIOLASE-LIKE PROTEIN, CHLORIDE ION, ... | Authors: | Harijan, R.K, Kiema, T.-R, Weiss, M.S, Michels, P.A.M, Wierenga, R.K. | Deposit date: | 2012-11-10 | Release date: | 2013-08-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structures of Scp2-Thiolases of Trypanosomatidae, Human Pathogens Causing Widespread Tropical Diseases: The Importance for Catalysis of the Cysteine of the Unique Hdcf Loop. Biochem.J., 455, 2013
|
|
3ZCF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zcf by Molmil](/molmil-images/mine/3zcf) | Structure of recombinant human cytochrome c | Descriptor: | CYTOCHROME C, HEME C | Authors: | Rajagopal, B.S, Worrall, J.A.R, Hough, M.A. | Deposit date: | 2012-11-20 | Release date: | 2013-10-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | The Hydrogen Peroxide Induced Radical Behaviour in Human Cytochrome C Phospholipid Complexes: Implications for the Enhanced Pro-Apoptotic Activity of the G41S Mutant Biochem.J., 456, 2013
|
|
4ZDY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zdy by Molmil](/molmil-images/mine/4zdy) | Saccharomyces cerevisiae CYP51 (Lanosterol 14-alpha demethylase) Y140F mutant complexed with itraconazole | Descriptor: | 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sagatova, A, Keniya, M.V, Wilson, R.K, Tyndall, J.D.A, Monk, B.C. | Deposit date: | 2015-04-20 | Release date: | 2016-03-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Triazole resistance mediated by mutations of a conserved active site tyrosine in fungal lanosterol 14 alpha-demethylase. Sci Rep, 6, 2016
|
|
2Q80
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2q80 by Molmil](/molmil-images/mine/2q80) | Crystal structure of human geranylgeranyl pyrophosphate synthase bound to GGPP | Descriptor: | GERANYLGERANYL DIPHOSPHATE, Geranylgeranyl pyrophosphate synthetase, MAGNESIUM ION | Authors: | Kavanagh, K.L, Dunford, J.E, Bunkoczi, G, Smee, C, von Delft, F, Arrowsmith, C, Weigelt, J, Edwards, A, Sundstrom, M, Oppermann, U, Structural Genomics Consortium (SGC) | Deposit date: | 2007-06-08 | Release date: | 2007-06-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | The crystal structure of human geranylgeranyl pyrophosphate synthase reveals a novel hexameric arrangement and inhibitory product binding J.Biol.Chem., 281, 2006
|
|
5EAE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5eae by Molmil](/molmil-images/mine/5eae) | Saccharomyces cerevisiae CYP51 complexed with the plant pathogen inhibitor R-desthio-prothioconazole | Descriptor: | (2~{R})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Tyndall, J.D.A, Sabherwal, M, Sagatova, A.A, Keniya, M.V, Wilson, R.K, Woods, M.V, Monk, B.C. | Deposit date: | 2015-10-16 | Release date: | 2016-02-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Structural and Functional Elucidation of Yeast Lanosterol 14 alpha-Demethylase in Complex with Agrochemical Antifungals. PLoS ONE, 11, 2016
|
|
2Q6B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2q6b by Molmil](/molmil-images/mine/2q6b) | Design and synthesis of novel, conformationally restricted HMG-COA reductase inhibitors | Descriptor: | (3R,5R)-7-[3-(4-FLUOROPHENYL)-1-ISOPROPYL-8-OXO-7-PHENYL-1,4,5,6,7,8-HEXAHYDROPYRROLO[2,3-C]AZEPIN-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID, 3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION | Authors: | Pavlovsky, A, Pfefferkorn, J.A, Harris, M.S, Finzel, B.C. | Deposit date: | 2007-06-04 | Release date: | 2007-07-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and synthesis of novel, conformationally restricted HMG-CoA reductase inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
|
|
4B99
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4b99 by Molmil](/molmil-images/mine/4b99) | Crystal Structure of MAPK7 (ERK5) with inhibitor | Descriptor: | 11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one, MITOGEN-ACTIVATED PROTEIN KINASE 7 | Authors: | Elkins, J.M, Wang, J, Vollmar, M, Mahajan, P, Savitsky, P, Deng, X, Gray, N.S, Pike, A.C.W, von Delft, F, Bountra, C, Arrowsmith, C, Edwards, A, Knapp, S. | Deposit date: | 2012-09-03 | Release date: | 2012-09-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | X-Ray Crystal Structure of Erk5 (Mapk7) in Complex with a Specific Inhibitor. J.Med.Chem., 56, 2013
|
|
4B00
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4b00 by Molmil](/molmil-images/mine/4b00) | Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND (R)-41) | Descriptor: | 5-{(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-1H-isoindol-1-yl}-1-ethyl-3-methylpyridin-2(1H)-one, ACETATE ION, BETA-SECRETASE 1 | Authors: | Swahn, B.M, Kolmodin, K, Karlstrom, S, von Berg, S, Soderman, P, Holenz, J, Berg, S, Lindstrom, J, Sundstrom, M, Turek, D, Kihlstrom, J, Slivo, C, Andersson, L, Pyring, D, Ohberg, L, Kers, A, Bogar, K, Bergh, M, Olsson, L.L, Janson, J, Eketjall, S, Georgievska, B, Jeppsson, F, Falting, J. | Deposit date: | 2012-06-27 | Release date: | 2012-10-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Design and synthesis of beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors with in vivo brain reduction of beta-amyloid peptides. J. Med. Chem., 55, 2012
|
|
4B2F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4b2f by Molmil](/molmil-images/mine/4b2f) | |
5E94
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5e94 by Molmil](/molmil-images/mine/5e94) | |
4BL2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4bl2 by Molmil](/molmil-images/mine/4bl2) | |
5DJS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5djs by Molmil](/molmil-images/mine/5djs) | Thermobaculum terrenum O-GlcNAc transferase mutant - K341M | Descriptor: | Tetratricopeptide TPR_2 repeat protein, URIDINE-5'-DIPHOSPHATE | Authors: | Ostrowski, A, Gundogdu, M, Ferenbach, A.T, Lebedev, A, van Aalten, D.M.F. | Deposit date: | 2015-09-02 | Release date: | 2015-10-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Evidence for a Functional O-Linked N-Acetylglucosamine (O-GlcNAc) System in the Thermophilic Bacterium Thermobaculum terrenum. J.Biol.Chem., 290, 2015
|
|
2O9I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2o9i by Molmil](/molmil-images/mine/2o9i) | Crystal Structure of the Human Pregnane X Receptor LBD in complex with an SRC-1 coactivator peptide and T0901317 | Descriptor: | N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE, Nuclear Receptor Coactivator 1 isoform 3, Orphan nuclear receptor PXR | Authors: | Xue, Y, Redinbo, M.R. | Deposit date: | 2006-12-13 | Release date: | 2007-01-30 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structure of the PXR-T1317 complex provides a scaffold to examine the potential for receptor antagonism. Bioorg.Med.Chem., 15, 2007
|
|
2OAY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2oay by Molmil](/molmil-images/mine/2oay) | Crystal structure of latent human C1-inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Plasma protease C1 inhibitor | Authors: | Harmat, V, Beinrohr, L, Gal, P, Dobo, J. | Deposit date: | 2006-12-18 | Release date: | 2007-05-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | C1 inhibitor serpin domain structure reveals the likely mechanism of heparin potentiation and conformational disease J.Biol.Chem., 282, 2007
|
|
3ZWS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zws by Molmil](/molmil-images/mine/3zws) | Structure of Human Dihydroorotate Dehydrogenase with a Bound Inhibitor | Descriptor: | 2-[(2,5-DICHLOROBENZYL)SULFANYL]-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL, ACETATE ION, CHLORIDE ION, ... | Authors: | Acklam, P.A, Parsons, M.R. | Deposit date: | 2011-08-02 | Release date: | 2012-06-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Factors Influencing the Specificity of Inhibitor Binding to the Human and Malaria Parasite Dihydroorotate Dehydrogenases. J.Med.Chem., 55, 2012
|
|