5DOZ
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7R5D
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![BU of 7r5d by Molmil](/molmil-images/mine/7r5d) | PARP15 catalytic domain in complex with OUL234 | 分子名称: | 6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | 著者 | Maksimainen, M.M, Lehtio, L. | 登録日 | 2022-02-10 | 公開日 | 2023-01-25 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes. J.Med.Chem., 66, 2023
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4K9G
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![BU of 4k9g by Molmil](/molmil-images/mine/4k9g) | 1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor bound to ISO-66 and a related compound | 分子名称: | (4R,6Z)-6-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-6-iminohexan-2-one, 1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one, CHLORIDE ION, ... | 著者 | Crichlow, G.V, Al-Abed, Y, Lolis, E.J. | 登録日 | 2013-04-19 | 公開日 | 2014-09-24 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | ISO-66, a novel inhibitor of macrophage migration, shows efficacy in melanoma and colon cancer models. INT J ONCOL., 45, 2014
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4K5D
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![BU of 4k5d by Molmil](/molmil-images/mine/4k5d) | Structure of neuronal nitric oxide synthase heme domain in complex with (S)-1,2-bis((2-amino-4-methylpyridin-6-yl)-methoxy)-propan-3-amine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine), ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2013-04-14 | 公開日 | 2013-09-18 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.096 Å) | 主引用文献 | Chiral linkers to improve selectivity of double-headed neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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2KV6
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![BU of 2kv6 by Molmil](/molmil-images/mine/2kv6) | Tetrapeptide KWKK conjugated to oligonucleotide duplex by a trimethylene tether | 分子名称: | 5'-D(*GP*CP*TP*AP*GP*CP*GP*AP*GP*TP*CP*C)-3', 5'-D(*GP*GP*AP*CP*TP*CP*GP*CP*TP*AP*GP*C)-3', KWKK Tetrapeptide | 著者 | Huang, H, Kozekov, I.D, Kozekova, A, Rizzo, C.J, McCullough, A, LLoyd, R.S, Stone, M.P. | 登録日 | 2010-03-08 | 公開日 | 2010-07-21 | 最終更新日 | 2011-07-13 | 実験手法 | SOLUTION NMR | 主引用文献 | Minor Groove Orientation of the KWKK Peptide Tethered via the N-Terminal Amine to the Acrolein-Derived 1,N(2)-gamma-Hydroxypropanodeoxyguanosine Lesion with a Trimethylene Linkage . Biochemistry, 49, 2010
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4K5E
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![BU of 4k5e by Molmil](/molmil-images/mine/4k5e) | Structure of neuronal nitric oxide synthase heme domain in complex with (R)-1,2-bis((2-amino-4-methylpyridin-6-yl)-methoxy)-propan-3-amine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine), ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2013-04-14 | 公開日 | 2013-09-18 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.892 Å) | 主引用文献 | Chiral linkers to improve selectivity of double-headed neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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4H81
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![BU of 4h81 by Molmil](/molmil-images/mine/4h81) | Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/(R)-2-chloro-3-phenylpropanoic acid complex with ADP | 分子名称: | (2R)-2-chloro-3-phenylpropanoic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | 著者 | Tso, S.C, Chuang, J.L, Gui, W.J, Wynn, R.M, Li, J, Chuang, D.T. | 登録日 | 2012-09-21 | 公開日 | 2013-06-05 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | 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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5T1P
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![BU of 5t1p by Molmil](/molmil-images/mine/5t1p) | Crystal structure of the putative periplasmic solute-binding protein from Campylobacter jejuni | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ABC transporter, ... | 著者 | Filippova, E.V, Wawrzsak, Z, Sandoval, J, Skarina, T, Grimshaw, S, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2016-08-19 | 公開日 | 2016-09-07 | 最終更新日 | 2017-11-22 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Crystal structure of the putative periplasmic solute-binding protein from Campylobacter jejuni To Be Published
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2HUW
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3OTJ
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![BU of 3otj by Molmil](/molmil-images/mine/3otj) | A Crystal Structure of Trypsin Complexed with BPTI (Bovine Pancreatic Trypsin Inhibitor) by X-ray/Neutron Joint Refinement | 分子名称: | CALCIUM ION, Cationic trypsin, Pancreatic trypsin inhibitor, ... | 著者 | Kawamura, K, Yamada, T, Kurihara, K, Tamada, T, Kuroki, R, Tanaka, I, Takahashi, H, Niimura, N. | 登録日 | 2010-09-12 | 公開日 | 2011-01-26 | 最終更新日 | 2017-11-08 | 実験手法 | NEUTRON DIFFRACTION (2.15 Å), X-RAY DIFFRACTION | 主引用文献 | X-ray and neutron protein crystallographic analysis of the trypsin-BPTI complex. Acta Crystallogr.,Sect.D, 67, 2011
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4I32
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![BU of 4i32 by Molmil](/molmil-images/mine/4i32) | Crystal structure of HCV NS3/4A D168V protease complexed with compound 4 | 分子名称: | (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide, Genome polyprotein, HCV non-structural protein 4A, ... | 著者 | Lemke, C.T. | 登録日 | 2012-11-23 | 公開日 | 2013-01-02 | 最終更新日 | 2013-03-13 | 実験手法 | X-RAY DIFFRACTION (2.3001 Å) | 主引用文献 | Molecular Mechanism by Which a Potent Hepatitis C Virus NS3-NS4A Protease Inhibitor Overcomes Emergence of Resistance. J.Biol.Chem., 288, 2013
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4I33
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![BU of 4i33 by Molmil](/molmil-images/mine/4i33) | Crystal structure of HCV NS3/4A R155K protease complexed with compound 4 | 分子名称: | (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide, Genome polyprotein, HCV non-structural protein 4A, ... | 著者 | Lemke, C.T. | 登録日 | 2012-11-23 | 公開日 | 2013-01-02 | 最終更新日 | 2013-03-13 | 実験手法 | X-RAY DIFFRACTION (1.9001 Å) | 主引用文献 | Molecular Mechanism by Which a Potent Hepatitis C Virus NS3-NS4A Protease Inhibitor Overcomes Emergence of Resistance. J.Biol.Chem., 288, 2013
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4KS5
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![BU of 4ks5 by Molmil](/molmil-images/mine/4ks5) | Influenza neuraminidase in complex with antiviral compound (3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid | 分子名称: | (3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, CALCIUM ION, Neuraminidase | 著者 | Kerry, P.S, Russell, R.J.M. | 登録日 | 2013-05-17 | 公開日 | 2013-10-30 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.699 Å) | 主引用文献 | Structural basis for a class of nanomolar influenza A neuraminidase inhibitors. Sci Rep, 3, 2013
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4KZ6
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![BU of 4kz6 by Molmil](/molmil-images/mine/4kz6) | Crystal structure of AmpC beta-lactamase in complex with fragment 13 ((2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid) | 分子名称: | (2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid, Beta-lactamase, PHOSPHATE ION | 著者 | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | 登録日 | 2013-05-29 | 公開日 | 2014-05-21 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | 主引用文献 | Increasing chemical space coverage by combining empirical and computational fragment screens. Acs Chem.Biol., 9, 2014
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2LFK
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![BU of 2lfk by Molmil](/molmil-images/mine/2lfk) | NMR solution structure of native TdPI-short | 分子名称: | Tryptase inhibitor | 著者 | Bronsoms, S, Pantoja-Uceda, D, Gabrijelcic-Geiger, D, Sanglas, L, Aviles, F, Santoro, J, Sommerhoff, C, Arolas, J. | 登録日 | 2011-07-06 | 公開日 | 2011-11-09 | 最終更新日 | 2023-12-06 | 実験手法 | SOLUTION NMR | 主引用文献 | Oxidative folding and structural analyses of a kunitz-related inhibitor and its disulfide intermediates: functional implications. J.Mol.Biol., 414, 2011
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2JBZ
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![BU of 2jbz by Molmil](/molmil-images/mine/2jbz) | Crystal structure of the Streptomyces coelicolor holo-[Acyl-carrier-protein] Synthase (AcpS) in complex with coenzyme A at 1.6 A | 分子名称: | COENZYME A, HOLO-[ACYL-CARRIER-PROTEIN] SYNTHASE, MAGNESIUM ION, ... | 著者 | Dall'Aglio, P, Arthur, C, Law, C.K.E, Crump, M.P, Crosby, J, Hadfield, A.T. | 登録日 | 2006-12-15 | 公開日 | 2007-01-23 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Analysis of Streptomyces Coelicolor Phosphopantetheinyl Transferase, Acps, Reveals the Basis for Relaxed Substrate Specificity. Biochemistry, 50, 2011
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2L4O
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![BU of 2l4o by Molmil](/molmil-images/mine/2l4o) | Solution structure of the Streptococcus pneumoniae RrgB pilus backbone D1 domain | 分子名称: | Cell wall surface anchor family protein | 著者 | Gentile, M.A, Melchiorre, S, Emolo, C, Moschioni, M, Gianfaldoni, C, Pancotto, L, Ferlenghi, I, Scarselli, M, Pansegrau, W, Veggi, D, Merola, M, Cantini, F, Ruggiero, P, Banci, L, Masignani, V. | 登録日 | 2010-10-11 | 公開日 | 2011-03-02 | 最終更新日 | 2024-05-01 | 実験手法 | SOLUTION NMR | 主引用文献 | Solution structure of the Streptococcus pneumoniae RrgB pilus backbone D1 domain: in vivo protection and implications for the molecular mechanisms of pilus polymerization To be Published
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2LFL
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![BU of 2lfl by Molmil](/molmil-images/mine/2lfl) | NMR solution structure of the intermediate IIIb of TdPI-short | 分子名称: | Tryptase inhibitor | 著者 | Bronsoms, S, Pantoja-Uceda, D, Gabrijelcic-Geiger, D, Sanglas, L, Aviles, F, Santoro, J, Sommerhoff, C, Arolas, J. | 登録日 | 2011-07-06 | 公開日 | 2011-11-09 | 最終更新日 | 2023-06-14 | 実験手法 | SOLUTION NMR | 主引用文献 | Oxidative folding and structural analyses of a kunitz-related inhibitor and its disulfide intermediates: functional implications. J.Mol.Biol., 414, 2011
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6AAZ
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![BU of 6aaz by Molmil](/molmil-images/mine/6aaz) | Crystal structure of Methanosarcina mazei PylRS(Y306A/Y384F) complexed with pNO2ZLys | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, CITRIC ACID, MAGNESIUM ION, ... | 著者 | Yanagisawa, T, Kuratani, M, Yokoyama, S. | 登録日 | 2018-07-19 | 公開日 | 2019-04-17 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.842 Å) | 主引用文献 | Structural Basis for Genetic-Code Expansion with Bulky Lysine Derivatives by an Engineered Pyrrolysyl-tRNA Synthetase. Cell Chem Biol, 26, 2019
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6OOX
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![BU of 6oox by Molmil](/molmil-images/mine/6oox) | |
7ZYJ
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![BU of 7zyj by Molmil](/molmil-images/mine/7zyj) | |
6AB8
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![BU of 6ab8 by Molmil](/molmil-images/mine/6ab8) | Crystal structure of Methanosarcina mazei PylRS(Y306A/Y384F) complexed with ZLys | 分子名称: | (2S)-2-azanyl-6-(phenylmethoxycarbonylamino)hexanoic acid, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | 著者 | Yanagisawa, T, Kuratani, M, Yokoyama, S. | 登録日 | 2018-07-20 | 公開日 | 2019-04-17 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.753 Å) | 主引用文献 | Structural Basis for Genetic-Code Expansion with Bulky Lysine Derivatives by an Engineered Pyrrolysyl-tRNA Synthetase. Cell Chem Biol, 26, 2019
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7ZX8
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![BU of 7zx8 by Molmil](/molmil-images/mine/7zx8) | Structure of SNAPc containing Pol II pre-initiation complex bound to U1 snRNA promoter (OC) | 分子名称: | DNA-directed RNA polymerase II subunit E, DNA-directed RNA polymerase II subunit F, DNA-directed RNA polymerase II subunit RPB3, ... | 著者 | Rengachari, S, Schilbach, S, Kaliyappan, T, Gouge, J, Zumer, K, Schwarz, J, Urlaub, H, Dienemann, C, Vannini, A, Cramer, P. | 登録日 | 2022-05-20 | 公開日 | 2022-12-07 | 最終更新日 | 2022-12-28 | 実験手法 | ELECTRON MICROSCOPY (3 Å) | 主引用文献 | Structural basis of SNAPc-dependent snRNA transcription initiation by RNA polymerase II. Nat.Struct.Mol.Biol., 29, 2022
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6AB2
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![BU of 6ab2 by Molmil](/molmil-images/mine/6ab2) | Crystal structure of Methanosarcina mazei PylRS(Y306A/Y384F) complexed with oClZLys | 分子名称: | (2S)-2-azanyl-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid, 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, ... | 著者 | Yanagisawa, T, Kuratani, M, Yokoyama, S. | 登録日 | 2018-07-19 | 公開日 | 2019-04-17 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Structural Basis for Genetic-Code Expansion with Bulky Lysine Derivatives by an Engineered Pyrrolysyl-tRNA Synthetase. Cell Chem Biol, 26, 2019
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2JWQ
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![BU of 2jwq by Molmil](/molmil-images/mine/2jwq) | G-quadruplex recognition by quinacridines: a SAR, NMR and Biological study | 分子名称: | DNA (5'-D(*DTP*DTP*DAP*DGP*DGP*DGP*DT)-3'), N,N'-(dibenzo[b,j][1,7]phenanthroline-2,10-diyldimethanediyl)dipropan-1-amine | 著者 | Hounsou, C, Guittat, L, Monchaud, D, Jourdan, M, Saettel, N, Mergny, J.L, Teulade-Fichou, M. | 登録日 | 2007-10-23 | 公開日 | 2008-03-25 | 最終更新日 | 2024-05-29 | 実験手法 | SOLUTION NMR | 主引用文献 | G-Quadruplex Recognition by Quinacridines: a SAR, NMR, and Biological Study ChemMedChem, 2, 2007
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