5COI
 
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | | Descriptor: | 1-({[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}methyl)cyclopentanecarboxylic acid, Bromodomain-containing protein 4 | | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | | Deposit date: | 2015-07-20 | | Release date: | 2016-01-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.62 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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4YO8
 | | Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with (((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)(hexyl)amino)methanol | | Descriptor: | Aminodeoxyfutalosine nucleosidase, ZINC ION, {[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl](hexyl)amino}methanol | | Authors: | Cameron, S.A, Wang, S, Almo, S.C, Schramm, V.L. | | Deposit date: | 2015-03-11 | | Release date: | 2015-11-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | New Antibiotic Candidates against Helicobacter pylori.
J.Am.Chem.Soc., 137, 2015
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4YU7
 | | Crystal structure of Piratoxin I (PrTX-I) complexed to caffeic acid | | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, Basic phospholipase A2 homolog piratoxin-1, CAFFEIC ACID, ... | | Authors: | Fernandes, C.A.H, Fontes, M.R.M. | | Deposit date: | 2015-03-18 | | Release date: | 2015-08-05 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.647 Å) | | Cite: | Structural Basis for the Inhibition of a Phospholipase A2-Like Toxin by Caffeic and Aristolochic Acids.
Plos One, 10, 2015
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5CG2
 | | Crystal structure of E. coli FabI bound to the thiocarbamoylated benzodiazaborine inhibitor 35b. | | Descriptor: | 1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carbothioamide, Enoyl-[acyl-carrier-protein] reductase [NADH] FabI, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Jordan, C.A, Vey, J.L. | | Deposit date: | 2015-07-09 | | Release date: | 2015-12-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Crystallographic insights into the structure-activity relationships of diazaborine enoyl-ACP reductase inhibitors.
Acta Crystallogr.,Sect.F, 71, 2015
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2NSX
 | | Structure of acid-beta-glucosidase with pharmacological chaperone provides insight into Gaucher disease | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, GLYCEROL, ... | | Authors: | Lieberman, R.L, Petsko, G.A, Ringe, D. | | Deposit date: | 2006-11-06 | | Release date: | 2006-12-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Structure of acid beta-glucosidase with pharmacological chaperone provides insight into Gaucher disease.
Nat.Chem.Biol., 3, 2007
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4YRL
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5CEQ
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2NW4
 | | Crystal Structure of the Rat Androgen Receptor Ligand Binding Domain Complex with BMS-564929 | | Descriptor: | 2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE, Androgen receptor | | Authors: | Ostrowski, J, Kuhns, J.E, Lupisella, J.A, Manfredi, M.C, Beehler, B.C, Krystek, S.R, Bi, Y, Sun, C, Seethala, R, Golla, R, Sleph, P.G, Fura, A, An, Y, Kish, K.F, Sack, J.S, Mookhtiar, K.A, Grover, G.J, Hamann, L.G. | | Deposit date: | 2006-11-14 | | Release date: | 2006-12-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Pharmacological and x-ray structural characterization of a novel selective androgen receptor modulator: potent hyperanabolic stimulation of skeletal muscle with hypostimulation of prostate in rats.
Endocrinology, 148, 2007
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4YSW
 | | Structure of rat xanthine oxidoreductase, C-terminal deletion protein variant, NADH bound form | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, BICARBONATE ION, CALCIUM ION, ... | | Authors: | Nishino, T, Okamoto, K, Kawaguchi, Y, Matsumura, T, Eger, B.T, Pai, E.F. | | Deposit date: | 2015-03-17 | | Release date: | 2015-04-22 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | The C-terminal peptide plays a role in the formation of an intermediate form during the transition between xanthine dehydrogenase and xanthine oxidase.
Febs J., 282, 2015
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4YTZ
 | | Rat xanthine oxidoreductase, C-terminal deletion protein variant, crystal grown without dithiothreitol | | Descriptor: | BICARBONATE ION, CALCIUM ION, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Nishino, T, Okamoto, K, Kawaguchi, Y, Matsumura, T, Eger, B.T, Pai, E.F, Nishino, T. | | Deposit date: | 2015-03-18 | | Release date: | 2015-04-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The C-terminal peptide plays a role in the formation of an intermediate form during the transition between xanthine dehydrogenase and xanthine oxidase
Febs J., 282, 2015
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4YUY
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5CPE
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-cycloheptyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide | | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | | Deposit date: | 2015-07-21 | | Release date: | 2016-01-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.62 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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5CFZ
 | | Crystal structure of E. coli FabI in apo form | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH] FabI | | Authors: | Jordan, C.A, Vey, J.L. | | Deposit date: | 2015-07-08 | | Release date: | 2015-12-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Crystallographic insights into the structure-activity relationships of diazaborine enoyl-ACP reductase inhibitors.
Acta Crystallogr.,Sect.F, 71, 2015
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5CP5
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | | Descriptor: | 1,2-ETHANEDIOL, 1-ethyl-N-(4-fluorophenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide, Bromodomain-containing protein 4, ... | | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | | Deposit date: | 2015-07-21 | | Release date: | 2016-01-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.79 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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3ZUH
 | | Negative stain EM Map of the AAA protein CbbX, a red-type Rubisco activase from R. sphaeroides | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, PROTEIN CBBX, RIBULOSE-1,5-DIPHOSPHATE | | Authors: | Mueller-Cajar, O, Stotz, M, Wendler, P, Hartl, F.U, Bracher, A, Hayer-Hartl, M. | | Deposit date: | 2011-07-19 | | Release date: | 2011-11-09 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (21 Å) | | Cite: | Structure and Function of the Aaa+ Protein Cbbx, a Red-Type Rubisco Activase.
Nature, 479, 2011
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3ZJE
 | | A20 OTU domain in reversibly oxidised (SOH) state | | Descriptor: | 1,2-ETHANEDIOL, A20P50, CHLORIDE ION | | 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 (1.84 Å) | | Cite: | Regulation of A20 and Other Otu Deubiquitinases by Reversible Oxidation
Nat.Commun., 4, 2013
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4WX6
 | | Crystal structure of human adenovirus 8 protease with an irreversible vinyl sulfone inhibitor | | Descriptor: | N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide, PVI, Protease | | Authors: | Grosche, P, Sirockin, F, Mac Sweeney, A, Ramage, P, Erbel, P, Melkko, S, Bernardi, A, Hughes, N, Ellis, D, Combrink, K, Jarousse, N, Altmann, E. | | Deposit date: | 2014-11-13 | | Release date: | 2015-01-14 | | Last modified: | 2015-01-28 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-based design and optimization of potent inhibitors of the adenoviral protease.
Bioorg.Med.Chem.Lett., 25, 2015
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2OFV
 | | crystal structure of aminoquinazoline 1 bound to Lck | | Descriptor: | 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE, Proto-oncogene tyrosine-protein kinase LCK | | Authors: | Huang, X. | | Deposit date: | 2007-01-04 | | Release date: | 2007-02-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Aminoquinazolines as Potent, Orally Bioavailable Inhibitors of Lck: Synthesis, SAR, and in Vivo Anti-Inflammatory Activity
J.Med.Chem., 49, 2006
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3ZL1
 | | A thiazolyl-mannoside bound to FimH, monoclinic space group | | Descriptor: | CHLORIDE ION, N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-alpha-D-mannopyranosylamine, PROTEIN FIMH | | Authors: | Brument, S, Sivignon, A, Dumych, T.I, Moreau, N, Roos, G, Guerardel, Y, Chalopin, T, Deniaud, D, Bilyy, R.O, Darfeuille-Michaud, A, Bouckaert, J, Gouin, S.G. | | Deposit date: | 2013-01-27 | | Release date: | 2013-07-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.551 Å) | | Cite: | Thiazolylaminomannosides as Potent Antiadhesives of Type 1 Piliated Escherichia Coli Isolated from Crohn'S Disease Patients.
J.Med.Chem., 56, 2013
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5CS8
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GLYCEROL, ... | | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | | Deposit date: | 2015-07-23 | | Release date: | 2016-01-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.62 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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2O3M
 | | Monomeric G-DNA tetraplex from human C-kit promoter | | Descriptor: | 5'-D(*AP*GP*GP*GP*AP*GP*GP*GP*CP*GP*CP*TP*GP*GP*GP*AP*GP*GP*AP*GP*GP*G)-3' | | Authors: | Phan, A.T, Kuryavyi, V.V, Burge, S, Neidle, S, Patel, D.J. | | Deposit date: | 2006-12-01 | | Release date: | 2007-05-22 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Structure of an unprecedented G-quadruplex scaffold in the human c-kit promoter.
J.Am.Chem.Soc., 129, 2007
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4X5Z
 | | menin in complex with MI-136 | | Descriptor: | 1,2-ETHANEDIOL, 5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Pollock, J, Borkin, D, Cierpicki, T, Grembecka, J. | | Deposit date: | 2014-12-06 | | Release date: | 2015-04-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Pharmacologic Inhibition of the Menin-MLL Interaction Blocks Progression of MLL Leukemia In Vivo.
Cancer Cell, 27, 2015
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4AC2
 | | CRYSTAL STRUCTURE OF TRANSTHYRETIN IN COMPLEX WITH LIGAND C-7 | | Descriptor: | 2,4-DICHLORO-1-[4-(CHLOROMETHYL)-2-METHOXYPHENOXY]BENZENE, TRANSTHYRETIN | | Authors: | Tomar, D, Khan, T, Singh, R.R, Mishra, S, Gupta, S, Surolia, A, Salunke, D.M. | | Deposit date: | 2011-12-12 | | Release date: | 2012-09-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Crystallographic Study of Novel Transthyretin Ligands Exhibiting Negative-Cooperativity between Two Thyroxine Binding Sites.
Plos One, 7, 2012
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5D0C
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GLYCEROL, ... | | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | | Deposit date: | 2015-08-03 | | Release date: | 2016-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.49 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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2NT0
 | | Acid-beta-glucosidase low pH, glycerol bound | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Glucosylceramidase, ... | | Authors: | Lieberman, R.L, Petsko, G.A, Ringe, D. | | Deposit date: | 2006-11-06 | | Release date: | 2006-12-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structure of acid beta-glucosidase with pharmacological chaperone provides insight into Gaucher disease.
Nat.Chem.Biol., 3, 2007
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