2OBO
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![BU of 2obo by Molmil](/molmil-images/mine/2obo) | Structure of HEPATITIS C VIRAL NS3 protease domain complexed with NS4A peptide and ketoamide SCH476776 | Descriptor: | BETA-MERCAPTOETHANOL, HCV NS3 protease, HCV NS4A peptide, ... | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-19 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
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3NV0
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![BU of 3nv0 by Molmil](/molmil-images/mine/3nv0) | Crystal structure and mutational analysis of the NXF2/NXT1 heterodimeric complex from caenorhabditis elegans at 1.84 A resolution | Descriptor: | 1,2-ETHANEDIOL, BETA-MERCAPTOETHANOL, DI(HYDROXYETHYL)ETHER, ... | Authors: | Kerkow, D.E, Carmel, A.B, Williamson, J.R. | Deposit date: | 2010-07-07 | Release date: | 2011-07-20 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | The structure of the NXF2/NXT1 heterodimeric complex reveals the combined specificity and versatility of the NTF2-like fold. J.Mol.Biol., 415, 2012
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5O0H
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![BU of 5o0h by Molmil](/molmil-images/mine/5o0h) | Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 2-(4-Chloro-3-nitrobenzoyl)benzoic acid (Fragment 6) | Descriptor: | 2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid, Phosphopantetheine adenylyltransferase | Authors: | Thomas, S.E, Kim, S.Y, Mendes, V, Blaszczyk, M, Blundell, T.L. | Deposit date: | 2017-05-16 | Release date: | 2017-06-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.599 Å) | Cite: | Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew. J. Mol. Biol., 429, 2017
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1HF2
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8SZE
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![BU of 8sze by Molmil](/molmil-images/mine/8sze) | Crystal structure of Yersinia pestis dihydrofolate reductase in complex with Trimethoprim | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Dihydrofolate reductase, ... | Authors: | Shaw, G.X, Cherry, S, Tropea, J.E, Waugh, D.S, Ji, X. | Deposit date: | 2023-05-29 | Release date: | 2023-06-07 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of Yersinia pestis dihydrofolate reductase in complex with Trimethoprim To be published
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5O06
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![BU of 5o06 by Molmil](/molmil-images/mine/5o06) | Crystal structure of APO form of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus | Descriptor: | 1,2-ETHANEDIOL, Phosphopantetheine adenylyltransferase | Authors: | Thomas, S.E, Kim, S.Y, Mendes, V, Blaszczyk, M, Blundell, T.L. | Deposit date: | 2017-05-16 | Release date: | 2017-06-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.547 Å) | Cite: | Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew. J. Mol. Biol., 429, 2017
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5O0B
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![BU of 5o0b by Molmil](/molmil-images/mine/5o0b) | Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 3-Bromo-1H-indazole-5-carboxylic acid (Fragment 2) | Descriptor: | 3-bromanyl-1~{H}-indazole-5-carboxylic acid, Phosphopantetheine adenylyltransferase | Authors: | Thomas, S.E, Kim, S.Y, Mendes, V, Blaszczyk, M, Blundell, T.L. | Deposit date: | 2017-05-16 | Release date: | 2017-06-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.735 Å) | Cite: | Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew. J. Mol. Biol., 429, 2017
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6CD5
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![BU of 6cd5 by Molmil](/molmil-images/mine/6cd5) | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD17-26 | Descriptor: | 1,2-ETHANEDIOL, 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, Bromodomain-containing protein 4, ... | Authors: | Xu, X, Blacklow, S.C. | Deposit date: | 2018-02-08 | Release date: | 2019-01-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains. ACS Chem. Biol., 13, 2018
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1GRH
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![BU of 1grh by Molmil](/molmil-images/mine/1grh) | INHIBITION OF HUMAN GLUTATHIONE REDUCTASE BY THE NITROSOUREA DRUGS 1,3-BIS(2-CHLOROETHYL)-1-NITROSOUREA AND 1-(2-CHLOROETHYL)-3-(2-HYDROXYETHYL)-1-NITROSOUREA | Descriptor: | ETHANOL, FLAVIN-ADENINE DINUCLEOTIDE, GLUTATHIONE REDUCTASE, ... | Authors: | Karplus, P.A, Schulz, G.E. | Deposit date: | 1992-12-15 | Release date: | 1994-01-31 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Inhibition of human glutathione reductase by the nitrosourea drugs 1,3-bis(2-chloroethyl)-1-nitrosourea and 1-(2-chloroethyl)-3-(2-hydroxyethyl)-1-nitrosourea. A crystallographic analysis. Eur.J.Biochem., 171, 1988
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5O2Z
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![BU of 5o2z by Molmil](/molmil-images/mine/5o2z) | Domain swap dimer of the G167R variant of gelsolin second domain | Descriptor: | ACETATE ION, CALCIUM ION, CITRATE ANION, ... | Authors: | Boni, F, Milani, M, Mastrangelo, E, de Rosa, M. | Deposit date: | 2017-05-23 | Release date: | 2017-11-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Gelsolin pathogenic Gly167Arg mutation promotes domain-swap dimerization of the protein. Hum. Mol. Genet., 27, 2018
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8SZD
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![BU of 8szd by Molmil](/molmil-images/mine/8szd) | Crystal structure of Yersinia pestis dihydrofolate reductase at 1.25-A resolution | Descriptor: | CHLORIDE ION, Dihydrofolate reductase, MAGNESIUM ION, ... | Authors: | Shaw, G.X, Cherry, S, Tropea, J.E, Waugh, D.S, Ji, X. | Deposit date: | 2023-05-29 | Release date: | 2023-06-07 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Crystal structure of Yersinia pestis dihydrofolate reductase at 1.25-A resolution To be published
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2H50
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![BU of 2h50 by Molmil](/molmil-images/mine/2h50) | Multiple distinct assemblies reveal conformational flexibility in the small heat shock protein Hsp26 | Descriptor: | small heat shock protein Hsp26 | Authors: | White, H.E, Orlova, E.V, Chen, S, Wang, L, Ignatiou, A, Gowen, B, Stromer, T, Franzmann, T.M, Haslbeck, M, Buchner, J, Saibil, H.R. | Deposit date: | 2006-05-25 | Release date: | 2006-08-01 | Last modified: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (10.8 Å) | Cite: | Multiple distinct assemblies reveal conformational flexibility in the small heat shock protein hsp26 Structure, 14, 2006
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5O86
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5NS8
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![BU of 5ns8 by Molmil](/molmil-images/mine/5ns8) | Crystal structure of beta-glucosidase BglM-G1 mutant H75R from marine metagenome in complex with inhibitor 1-Deoxynojirimycin | Descriptor: | 1-DEOXYNOJIRIMYCIN, GLYCEROL, SULFATE ION, ... | Authors: | Mhaindarkar, D.C, Gasper, R, Lupilova, N, Leichert, L.I, Hofmann, E. | Deposit date: | 2017-04-25 | Release date: | 2018-08-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Loss of a conserved salt bridge in bacterial glycosyl hydrolase BgIM-G1 improves substrate binding in temperate environments. Commun Biol, 1, 2018
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8SCX
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1H30
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![BU of 1h30 by Molmil](/molmil-images/mine/1h30) | C-terminal LG domain pair of human Gas6 | Descriptor: | CALCIUM ION, GROWTH-ARREST-SPECIFIC PROTEIN, SULFATE ION | Authors: | Sasaki, T, Knyazev, P.G, Cheburkin, Y, Gohring, W, Tisi, D, Ullrich, A, Timpl, R, Hohenester, E. | Deposit date: | 2002-08-21 | Release date: | 2003-01-30 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal Structure of a Carboxy-Terminal Fragment of Growth-Arrest-Specific Protein Gas6: Receptor Tyrosine Kinase Activation by Laminin G-Like Domains J.Biol.Chem., 277, 2002
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1GZT
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6CJ1
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![BU of 6cj1 by Molmil](/molmil-images/mine/6cj1) | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG071 | Descriptor: | 1,2-ETHANEDIOL, 11-[(2R)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, 11-[(2S)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, ... | Authors: | Xu, X, Blacklow, S.C. | Deposit date: | 2018-02-25 | Release date: | 2018-08-29 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains. ACS Chem. Biol., 13, 2018
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1Q38
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![BU of 1q38 by Molmil](/molmil-images/mine/1q38) | Anastellin | Descriptor: | Fibronectin | Authors: | Briknarova, K, Akerman, M.E, Hoyt, D.W, Ruoslahti, E, Ely, K.R. | Deposit date: | 2003-07-28 | Release date: | 2003-11-04 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Anastellin, an FN3 fragment with fibronectin polymerization activity, resembles amyloid fibril precursors J.Mol.Biol., 332, 2003
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5NS2
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![BU of 5ns2 by Molmil](/molmil-images/mine/5ns2) | Cys-Gly dipeptidase GliJ in complex with Co2+ | Descriptor: | CHLORIDE ION, COBALT (II) ION, Dipeptidase gliJ, ... | Authors: | Groll, M, Huber, E.M. | Deposit date: | 2017-04-25 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Gliotoxin Biosynthesis: Structure, Mechanism, and Metal Promiscuity of Carboxypeptidase GliJ. ACS Chem. Biol., 12, 2017
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5BW6
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![BU of 5bw6 by Molmil](/molmil-images/mine/5bw6) | Tryptophan Synthase from Salmonella typhimurium in complex with a single molecule of 2-({[4-(trifluoromethoxy)phenyl]carbonyl}amino)ethyl dihydrogen phosphate (F6) in the alpha-site. | Descriptor: | 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ... | Authors: | Hilario, E, Caulkins, B.G, Young, R.P, Niks, D, Dunn, M.F, Mueller, L.J, Fan, L. | Deposit date: | 2015-06-06 | Release date: | 2016-02-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Visualizing the tunnel in tryptophan synthase with crystallography: Insights into a selective filter for accommodating indole and rejecting water. Biochim.Biophys.Acta, 1864, 2016
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5NSG
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![BU of 5nsg by Molmil](/molmil-images/mine/5nsg) | Fc DEDE homodimer variant | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, Putative uncharacterized protein DKFZp686C11235, ... | Authors: | De Nardis, C, Hendriks, L.J.A, Poirier, E, Arvinte, T, Gros, P, Bakker, A.B.H, de Kruif, J. | Deposit date: | 2017-04-26 | Release date: | 2017-07-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | A new approach for generating bispecific antibodies based on a common light chain format and the stable architecture of human immunoglobulin G1. J. Biol. Chem., 292, 2017
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4EJG
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![BU of 4ejg by Molmil](/molmil-images/mine/4ejg) | Human Cytochrome P450 2A13 in complex with Nicotine | Descriptor: | (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE, Cytochrome P450 2A13, GLYCEROL, ... | Authors: | DeVore, N.M, Scott, E.E. | Deposit date: | 2012-04-06 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Nicotine and 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone binding and access channel in human cytochrome P450 2A6 and 2A13 enzymes. J.Biol.Chem., 287, 2012
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5NYZ
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![BU of 5nyz by Molmil](/molmil-images/mine/5nyz) | Twist and induce: Dissecting the link between the enzymatic activity and the SaPI inducing capacity of the phage 80 dUTPase. D95E mutant from dUTPase 80alpha phage. | Descriptor: | 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE, DUTPase, MAGNESIUM ION | Authors: | Alite, C, Humphrey, S, Donderis, J, Maiques, E, Ciges-Tomas, J.R, Penades, J.R, Marina, A. | Deposit date: | 2017-05-12 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Dissecting the link between the enzymatic activity and the SaPI inducing capacity of the phage 80 alpha dUTPase. Sci Rep, 7, 2017
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8SW0
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![BU of 8sw0 by Molmil](/molmil-images/mine/8sw0) | Puromycin sensitive aminopeptidase | Descriptor: | 1,4-DIETHYLENE DIOXIDE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Puromycin-sensitive aminopeptidase, ... | Authors: | Rodgers, D.W, Sampath, S. | Deposit date: | 2023-05-17 | Release date: | 2023-07-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.301 Å) | Cite: | Structure of puromycin-sensitive aminopeptidase and polyglutamine binding. Plos One, 18, 2023
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