5D3J
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![BU of 5d3j by Molmil](/molmil-images/mine/5d3j) | First bromodomain of BRD4 bound to inhibitor XD33 | Descriptor: | 4-acetyl-N-[3-(diethylsulfamoyl)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4 | Authors: | Wohlwend, D, Huegle, M. | Deposit date: | 2015-08-06 | Release date: | 2016-01-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1). J.Med.Chem., 59, 2016
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5D3R
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![BU of 5d3r by Molmil](/molmil-images/mine/5d3r) | First bromodomain of BRD4 bound to inhibitor XD42 | Descriptor: | 4-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4 | Authors: | Wohlwend, D, Huegle, M. | Deposit date: | 2015-08-06 | Release date: | 2016-01-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1). J.Med.Chem., 59, 2016
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5D41
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![BU of 5d41 by Molmil](/molmil-images/mine/5d41) | EGFR kinase domain in complex with mutant selective allosteric inhibitor | Descriptor: | (2R)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ... | Authors: | Yun, C.-H, Park, E, Eck, M.J. | Deposit date: | 2015-08-07 | Release date: | 2016-06-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Overcoming EGFR(T790M) and EGFR(C797S) resistance with mutant-selective allosteric inhibitors. Nature, 534, 2016
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4X1T
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![BU of 4x1t by Molmil](/molmil-images/mine/4x1t) | The crystal structure of Arabidopsis thaliana galactolipid synthase MGD1 in complex with UDP | Descriptor: | 1,2-ETHANEDIOL, Monogalactosyldiacylglycerol synthase 1, chloroplastic, ... | Authors: | Rocha, J, Breton, C. | Deposit date: | 2014-11-25 | Release date: | 2016-02-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural insights and membrane binding properties of MGD1, the major galactolipid synthase in plants. Plant J., 85, 2016
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5CTL
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![BU of 5ctl by Molmil](/molmil-images/mine/5ctl) | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | Descriptor: | Bromodomain-containing protein 4, N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)benzenesulfonamide | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | Deposit date: | 2015-07-24 | Release date: | 2016-01-13 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.51 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
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2OV8
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![BU of 2ov8 by Molmil](/molmil-images/mine/2ov8) | |
4WEL
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![BU of 4wel by Molmil](/molmil-images/mine/4wel) | Crystal structure of Pseudomonas aeruginosa PBP3 with SMC-3176 | Descriptor: | (3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-3,10,10-trimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid, Penicillin-binding protein 3 | Authors: | Ferguson, A.D. | Deposit date: | 2014-09-10 | Release date: | 2015-04-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | SAR and Structural Analysis of Siderophore-Conjugated Monocarbam Inhibitors of Pseudomonas aeruginosa PBP3. Acs Med.Chem.Lett., 6, 2015
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4AF0
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![BU of 4af0 by Molmil](/molmil-images/mine/4af0) | Crystal structure of cryptococcal inosine monophosphate dehydrogenase | Descriptor: | INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE, INOSINIC ACID, MYCOPHENOLIC ACID, ... | Authors: | Valkov, E, Stamp, A, Morrow, C.A, Kobe, B, Fraser, J.A. | Deposit date: | 2012-01-15 | Release date: | 2012-10-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | De Novo GTP Biosynthesis is Critical for Virulence of the Fungal Pathogen Cryptococcus Neoformans Plos Pathog., 8, 2012
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4WTU
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![BU of 4wtu by Molmil](/molmil-images/mine/4wtu) | Crystal structure of BACE1 in complex with 2-aminooxazoline 3-aza-4-fluoro-xanthene inhibitor 22 | Descriptor: | (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2014-10-30 | Release date: | 2015-03-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | An Orally Available BACE1 Inhibitor That Affords Robust CNS A beta Reduction without Cardiovascular Liabilities. Acs Med.Chem.Lett., 6, 2015
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4ABV
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![BU of 4abv by Molmil](/molmil-images/mine/4abv) | CRYSTAL STRUCTURE OF TRANSTHYRETIN IN COMPLEX WITH LIGAND C-3 | Descriptor: | 5-(chloromethyl)-2-(2,4-dichlorophenoxy)phenol, TRANSTHYRETIN | Authors: | Tomar, D, Khan, T, Singh, R.R, Mishra, S, Gupta, S, Surolia, A, Salunke, D.M. | Deposit date: | 2011-12-11 | Release date: | 2012-09-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystallographic Study of Novel Transthyretin Ligands Exhibiting Negative-Cooperativity between Two Thyroxine Binding Sites. Plos One, 7, 2012
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2P1U
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![BU of 2p1u by Molmil](/molmil-images/mine/2p1u) | Crystal structure of the ligand binding domain of the retinoid X receptor alpha in complex with 3-(2'-ethoxy)-tetrahydronaphtyl cinnamic acid and a fragment of the coactivator TIF-2 | Descriptor: | (2E)-3-[3-(3-ETHOXY-5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)-4-HYDROXYPHENYL]ACRYLIC ACID, Nuclear receptor coactivator 2 peptide, Retinoic acid receptor RXR-alpha | Authors: | Bourguet, W, Nahoum, V. | Deposit date: | 2007-03-06 | Release date: | 2007-10-09 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Modulators of the structural dynamics of the retinoid X receptor to reveal receptor function. Proc.Natl.Acad.Sci.Usa, 104, 2007
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2P54
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![BU of 2p54 by Molmil](/molmil-images/mine/2p54) | a crystal structure of PPAR alpha bound with SRC1 peptide and GW735 | Descriptor: | 2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}PHENOXY)PROPANOIC ACID, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor alpha | Authors: | Xu, R.X, Xu, H.E, Sierra, M.L, Montana, V.G, Lambert, M.H, Pianetti, P.M. | Deposit date: | 2007-03-14 | Release date: | 2007-04-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Substituted 2-[(4-Aminomethyl)phenoxy]-2-methylpropionic Acid PPAR Agonists. 1.Discovery of a Novel Series of Potent HDLc Raising Agents. J.Med.Chem., 50, 2007
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5A6S
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![BU of 5a6s by Molmil](/molmil-images/mine/5a6s) | Crystal structure of the CTP1L endolysin reveals how its activity is regulated by a secondary translation product | Descriptor: | ENDOLYSIN, GLYCEROL, PENTAETHYLENE GLYCOL, ... | Authors: | Dunne, M, Leicht, S, Krichel, B, Mertens, H.D.T, Thompson, A, Krijgsveld, J, Svergun, D.I, GomezTorres, N, Garde, S, Uetrecht, C, Narbad, A, Mayer, M.J, Meijers, R. | Deposit date: | 2015-07-01 | Release date: | 2015-12-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structure of the Ctp1L Endolysin Reveals How its Activity is Regulated by a Secondary Translation Product. J.Biol.Chem., 291, 2016
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5AAV
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![BU of 5aav by Molmil](/molmil-images/mine/5aav) | Optimization of a novel binding motif to to (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H- pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid (AZD9496), a potent and orally bioavailable selective estrogen receptor downregulator and antagonist | Descriptor: | (2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRYLIC ACID, ESTROGEN RECEPTOR | Authors: | Norman, R.A, Bradbury, R.H, de Almeida, C, Andrews, D.M, Ballard, P, Buttar, D, Callis, R.J, Currie, G.S, Curwen, J.O, Davies, C.D, de Savi, C, Donald, C.S, Feron, L.J.L, Glossop, S.C, Hayter, B.R, Karoutchi, G, Lamont, S.G, MacFaul, P, Moss, T, Pearson, S.E, Rabow, A.A, Tonge, M, Walker, G.E, Weir, H.M, Wilson, Z. | Deposit date: | 2015-07-29 | Release date: | 2015-10-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist. J.Med.Chem., 58, 2015
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5AGU
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![BU of 5agu by Molmil](/molmil-images/mine/5agu) | The sliding clamp of Mycobacterium tuberculosis in complex with a natural product. | Descriptor: | (R,R)-2,3-BUTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DNA POLYMERASE III SUBUNIT BETA, ... | Authors: | Lukat, P, Kling, A, Heinz, D.W, Mueller, R. | Deposit date: | 2015-02-03 | Release date: | 2015-06-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.173 Å) | Cite: | Antibiotics. Targeting Dnan for Tuberculosis Therapy Using Novel Griselimycins. Science, 348, 2015
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4WTB
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![BU of 4wtb by Molmil](/molmil-images/mine/4wtb) | BthTX-I, a svPLA2s-like toxin, complexed with zinc ions | Descriptor: | Basic phospholipase A2 homolog bothropstoxin-1, CHLORIDE ION, SULFATE ION, ... | Authors: | Borges, R.J, Fontes, M.R.M. | Deposit date: | 2014-10-29 | Release date: | 2015-11-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Functional and structural studies of a Phospholipase A2-like protein complexed to zinc ions: Insights on its myotoxicity and inhibition mechanism. Biochim. Biophys. Acta, 1861, 2017
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4WTD
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![BU of 4wtd by Molmil](/molmil-images/mine/4wtd) | CRYSTAL STRUCTURE OF HCV NS5B GENOTYPE 2A JFH-1 ISOLATE WITH S15G E86Q E87Q C223H V321I MUTATIONS AND DELTA8 BETA HAIRPIN LOOP DELETION IN COMPLEX WITH ADP, MN2+ AND SYMMETRICAL PRIMER TEMPLATE 5'-AUAAAUUU | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, MANGANESE (II) ION, ... | Authors: | Edwards, T.E, Fox III, D, Appleby, T.C. | Deposit date: | 2014-10-29 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural basis for RNA replication by the hepatitis C virus polymerase. Science, 347, 2015
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4WTF
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![BU of 4wtf by Molmil](/molmil-images/mine/4wtf) | CRYSTAL STRUCTURE OF HCV NS5B GENOTYPE 2A JFH-1 ISOLATE WITH S15G E86Q E87Q C223H V321I MUTATIONS AND DELTA8 BETA HAIRPIN LOOP DELETION IN COMPLEX WITH GS-639475, MN2+ AND SYMMETRICAL PRIMER TEMPLATE 5'-CAAAAUUU | Descriptor: | 2'-C-methyluridine 5'-(trihydrogen diphosphate), CHLORIDE ION, MANGANESE (II) ION, ... | Authors: | Edwards, T.E, Appleby, T.C, Mcgrath, M.E. | Deposit date: | 2014-10-30 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structural basis for RNA replication by the hepatitis C virus polymerase. Science, 347, 2015
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4WTJ
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![BU of 4wtj by Molmil](/molmil-images/mine/4wtj) | CRYSTAL STRUCTURE OF HCV NS5B GENOTYPE 2A JFH-1 ISOLATE WITH S15G E86Q E87Q C223H V321I MUTATIONS IN COMPLEX WITH RNA TEMPLATE 5'-AUCC, RNA PRIMER 5'-PGG, MN2+, AND ADP | Descriptor: | 1,2-ETHANEDIOL, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Edwards, T.E, Appleby, T.C. | Deposit date: | 2014-10-30 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for RNA replication by the hepatitis C virus polymerase. Science, 347, 2015
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4WTM
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![BU of 4wtm by Molmil](/molmil-images/mine/4wtm) | CRYSTAL STRUCTURE OF HCV NS5B GENOTYPE 2A JFH-1 ISOLATE WITH S15G E86Q E87Q C223H V321I MUTATIONS IN COMPLEX WITH RNA TEMPLATE 5'-UAGG, RNA PRIMER 5'-PCC, MN2+, AND UDP | Descriptor: | CHLORIDE ION, MANGANESE (II) ION, RNA PRIMER CC, ... | Authors: | Edwards, T.E, Appleby, T.C, Fox III, D. | Deposit date: | 2014-10-30 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural basis for RNA replication by the hepatitis C virus polymerase. Science, 347, 2015
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5AJR
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![BU of 5ajr by Molmil](/molmil-images/mine/5ajr) | Sterol 14-alpha demethylase (CYP51) from Trypanosoma cruzi in complex with the 1-tetrazole derivative VT-1161 ((R)-2-(2,4-Difluorophenyl)-1, 1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl) pyridin-2-yl)propan-2-ol) | Descriptor: | (R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | Authors: | Wawrzak, Z, Hoekstra, W, I Lepesheva, G. | Deposit date: | 2015-02-26 | Release date: | 2015-12-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Clinical Candidate Vt-1161'S Antiparasitic Effect in Vitro, Activity in a Murine Model of Chagas Disease, and Structural Characterization in Complex with the Target Enzyme Cyp51 from Trypanosoma Cruzi. Antimicrob.Agents Chemother., 60, 2015
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4AL0
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![BU of 4al0 by Molmil](/molmil-images/mine/4al0) | Crystal structure of Human PS-1 | Descriptor: | GLUTATHIONE, PALMITIC ACID, PROSTAGLANDIN E SYNTHASE, ... | Authors: | Sjogren, T, Nord, J, Ek, M, Johansson, P, Liu, G, Geschwindner, S. | Deposit date: | 2012-02-29 | Release date: | 2013-02-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Crystal Structure of Microsomal Prostaglandin E2 Synthase Provides Insight Into Diversity in the Mapeg Superfamily. Proc.Natl.Acad.Sci.USA, 110, 2013
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4ACG
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![BU of 4acg by Molmil](/molmil-images/mine/4acg) | GSK3b in complex with inhibitor | Descriptor: | 2-AMINO-5-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-N-[4-(PYRROLIDIN-1-YLMETHYL)PYRIDIN-3-YL]PYRIDINE-3-CARBOXAMIDE, GLYCOGEN SYNTHASE KINASE-3 BETA | Authors: | Xue, Y, Ormo, M. | Deposit date: | 2011-12-15 | Release date: | 2012-05-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of novel potent and highly selective glycogen synthase kinase-3 beta (GSK3 beta ) inhibitors for Alzheimer's disease: design, synthesis, and characterization of pyrazines. J. Med. Chem., 55, 2012
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4A23
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![BU of 4a23 by Molmil](/molmil-images/mine/4a23) | Mus musculus Acetylcholinesterase in complex with racemic C5685 | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE, 4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE, ... | Authors: | Berg, L, Andersson, C.D, Artrursson, E, Hornberg, A, Tunemalm, A.K, Linusson, A, Ekstrom, F. | Deposit date: | 2011-09-22 | Release date: | 2011-12-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Targeting Acetylcholinesterase: Identification of Chemical Leads by High Throughput Screening, Structure Determination and Molecular Modeling. Plos One, 6, 2011
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5AH4
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![BU of 5ah4 by Molmil](/molmil-images/mine/5ah4) | The sliding clamp of Mycobacterium smegmatis in complex with a natural product. | Descriptor: | CYCLOHEXYL GRISELIMYCIN, DNA POLYMERASE III SUBUNIT BETA, SODIUM ION | Authors: | Lukat, P, Kling, A, Heinz, D.W, Mueller, R. | Deposit date: | 2015-02-04 | Release date: | 2015-06-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.313 Å) | Cite: | Antibiotics. Targeting Dnan for Tuberculosis Therapy Using Novel Griselimycins. Science, 348, 2015
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