4GE9
 
 | | Kynurenine Aminotransferase II Inhibitors | | Descriptor: | (4-{[(6-benzyl-1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate, Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | | Authors: | Pandit, J. | | Deposit date: | 2012-08-01 | | Release date: | 2012-11-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Structure-Based Design of Irreversible Human KAT II Inhibitors: Discovery of New Potency-Enhancing Interactions.
ACS Med Chem Lett, 4, 2013
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3H59
 | | Hepatitis C virus polymerase NS5B with thiazine inhibitor 2 | | Descriptor: | N-{3-[(5S)-5-(1,1-dimethylpropyl)-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase | | Authors: | Harris, S.F, Ghate, M. | | Deposit date: | 2009-04-21 | | Release date: | 2009-09-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Non-nucleoside inhibitors of HCV polymerase NS5B. Part 3: synthesis and optimization studies of benzothiazine-substituted tetramic acids
Bioorg.Med.Chem.Lett., 19, 2009
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3MPT
 | | Crystal structure of P38 kinase in complex with a pyrrole-2-carboxamide inhibitor | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 14, N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-pyrrole-2-carboxamide | | Authors: | Somers, D.O. | | Deposit date: | 2010-04-27 | | Release date: | 2010-07-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | The discovery and initial optimisation of pyrrole-2-carboxamides as inhibitors of p38alpha MAP kinase.
Bioorg.Med.Chem.Lett., 20, 2010
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3T4C
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4H81
 | | Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/(R)-2-chloro-3-phenylpropanoic acid complex with ADP | | Descriptor: | (2R)-2-chloro-3-phenylpropanoic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Tso, S.C, Chuang, J.L, Gui, W.J, Wynn, R.M, Li, J, Chuang, D.T. | | Deposit date: | 2012-09-21 | | Release date: | 2013-06-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure-based design and mechanisms of allosteric inhibitors for mitochondrial branched-chain alpha-ketoacid dehydrogenase kinase.
Proc.Natl.Acad.Sci.USA, 110, 2013
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2WIV
 | | Cytochrome-P450 XplA heme domain P21 | | Descriptor: | CYTOCHROME P450-LIKE PROTEIN XPLA, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sabbadin, F, Jackson, R, Bruce, N.C, Grogan, G. | | Deposit date: | 2009-05-18 | | Release date: | 2009-08-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The 1.5-A Structure of Xpla-Heme, an Unusual Cytochrome P450 Heme Domain that Catalyzes Reductive Biotransformation of Royal Demolition Explosive.
J.Biol.Chem., 284, 2009
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3JU9
 | | Crystal structure of a lectin from Canavalia brasiliensis seed (ConBr) complexed with alpha-aminobutyric acid | | Descriptor: | CALCIUM ION, CHLORIDE ION, Concanavalin-Br, ... | | Authors: | Bezerra, E.H.S, Rocha, B.A.M, Nagano, C.S, Bezerra, G.A, Moura, T.R, Bezerra, M.J.B, Benevides, R.G, Marinho, E.S, Delatorre, P, Cavada, B.S. | | Deposit date: | 2009-09-14 | | Release date: | 2010-12-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural analysis of ConBr reveals molecular correlation between the carbohydrate recognition domain and endothelial NO synthase activation.
Biochem.Biophys.Res.Commun., 408, 2011
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2WQB
 | | Structure of the Tie2 kinase domain in complex with a thiazolopyrimidine inhibitor | | Descriptor: | 2-[3-(CYCLOHEXYLMETHYL)-5-PHENYL-IMIDAZOL-4-YL]-[1,3]THIAZOLO[4,5-E]PYRIMIDIN-7-AMINE, ANGIOPOIETIN-1 RECEPTOR | | Authors: | Brassington, C, Breed, J, Buttar, D, Fitzek, M, Forder, C, Hassall, L, Hayter, B.R, Jones, C.D, Luke, R.W.A, McCall, E, McCoull, W, Norman, R, Paterson, D, McMiken, H, Rowsell, S, Tucker, J.A. | | Deposit date: | 2009-08-18 | | Release date: | 2009-11-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Novel Thienopyrimidine and Thiazolopyrimidine Kinase Inhibitors with Activity Against Tie-2 in Vitro and in Vivo.
Bioorg.Med.Chem.Lett., 19, 2009
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2VXW
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4H3Z
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4H7W
 | | Crystal Structure of Human C16orf57 | | Descriptor: | CHLORIDE ION, GLYCEROL, UPF0406 protein C16orf57 | | Authors: | Hilcenko, C, Simpson, P.J, Warren, A.J. | | Deposit date: | 2012-09-21 | | Release date: | 2013-02-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Aberrant 3' oligoadenylation of spliceosomal U6 small nuclear RNA in poikiloderma with neutropenia.
Blood, 121, 2013
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3SZ8
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2X7R
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3GK0
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3GNW
 | | HCV NS5B polymerase in complex with 1,5 benzodiazepine inhibitor 4c | | Descriptor: | (11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide, CHLORIDE ION, RNA-directed RNA polymerase | | Authors: | Nyanguile, O, De Bondt, H. | | Deposit date: | 2009-03-18 | | Release date: | 2009-10-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structure-based design of a benzodiazepine scaffold yields a potent allosteric inhibitor of hepatitis C NS5B RNA polymerase.
J.Med.Chem., 52, 2009
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3NEW
 | | p38-alpha complexed with Compound 10 | | Descriptor: | 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, Mitogen-activated protein kinase 14 | | Authors: | Goedken, E.R, Comess, K.M, Sun, C, Argiriadi, M, Jia, Y, Quinn, C.M, Banach, D.L, Marcotte, D, Borhani, D. | | Deposit date: | 2010-06-09 | | Release date: | 2010-12-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Discovery and Characterization of Non-ATP Site Inhibitors of the Mitogen Activated Protein (MAP) Kinases.
Acs Chem.Biol., 6, 2011
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4J1P
 | | X-ray crystal structure of bromodomain 2 of human brd2 in complex with rvx208 to 1.08 A resolution | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain containing 2, ... | | Authors: | Stein, A.J, White, A, Suto, R.K. | | Deposit date: | 2013-02-01 | | Release date: | 2014-01-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | RVX-208, an Inducer of ApoA-I in Humans, Is a BET Bromodomain Antagonist.
Plos One, 8, 2013
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4IUG
 | | Crystal structure of beta-galactosidase from Aspergillus oryzae in complex with galactose | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-beta-D-mannopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-6-O-phosphono-beta-D-mannopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-beta-D-mannopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose, ... | | Authors: | Maksimainen, M, Rouvinen, J. | | Deposit date: | 2013-01-21 | | Release date: | 2013-07-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The crystal structure of acidic beta-galactosidase from Aspergillus oryzae.
Int.J.Biol.Macromol., 60C, 2013
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3R9Y
 | | Crystal Structure of StWhy2 K67A (form I) | | Descriptor: | PHOSPHATE ION, Why2 protein | | Authors: | Cappadocia, L, Brisson, N, Sygusch, J. | | Deposit date: | 2011-03-26 | | Release date: | 2011-09-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | A conserved lysine residue of plant Whirly proteins is necessary for higher order protein assembly and protection against DNA damage.
Nucleic Acids Res., 40, 2012
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3KEC
 | | Crystal Structure of Human MMP-13 complexed with a phenyl-2H-tetrazole compound | | Descriptor: | 4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid, ACETOHYDROXAMIC ACID, CALCIUM ION, ... | | Authors: | Shieh, H.-S, Pavlovsky, A.G, Collins, B, Schnute, M.E. | | Deposit date: | 2009-10-25 | | Release date: | 2010-11-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis.
Bioorg.Med.Chem.Lett., 20, 2010
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2X0N
 | | Structure of glycosomal glyceraldehyde-3-phosphate dehydrogenase from Trypanosoma brucei determined from Laue data | | Descriptor: | GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE, GLYCOSOMAL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Vellieux, F.M.D, Hajdu, J, Hol, W.G.J. | | Deposit date: | 2009-12-16 | | Release date: | 2009-12-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure of Glycosomal Glyceraldehyde-3-Phosphate Dehydrogenase from Trypanosoma Brucei Determined from Laue Data.
Proc.Natl.Acad.Sci.USA, 90, 1993
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3T5E
 | | Crystal structure of an intramolecular human telomeric DNA G-quadruplex bound by the naphthalene diimide BMSG-SH-4 | | Descriptor: | 2,7-bis[4-(4-methylpiperazin-1-yl)butyl]-4,9-bis{[4-(4-methylpiperazin-1-yl)butyl]amino}benzo[lmn][3,8]phenanthroline-1 ,3,6,8(2H,7H)-tetrone, POTASSIUM ION, human telomeric DNA sequence | | Authors: | Collie, G.W, Promontorio, R, Parkinson, G.N. | | Deposit date: | 2011-07-27 | | Release date: | 2012-02-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for telomeric g-quadruplex targeting by naphthalene diimide ligands.
J.Am.Chem.Soc., 134, 2012
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3IQH
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4JVD
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3S2O
 | | Fragment based discovery and optimisation of bace-1 inhibitors | | Descriptor: | (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]pentanamide, Beta-secretase 1, IODIDE ION | | Authors: | Madden, J, Godemann, R, Smith, M.A, Hallett, D, Barker, J, Kraemer, J. | | Deposit date: | 2011-05-17 | | Release date: | 2011-06-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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