3D5M
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![BU of 3d5m by Molmil](/molmil-images/mine/3d5m) | Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor | Descriptor: | N-({3-[(5S)-5-tert-butyl-1-(3-chloro-4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzis othiazol-7-yl}methyl)methanesulfonamide, RNA-directed RNA polymerase | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | Deposit date: | 2008-05-16 | Release date: | 2009-05-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase. Bioorg.Med.Chem.Lett., 18, 2008
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2FES
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![BU of 2fes by Molmil](/molmil-images/mine/2fes) | Orally active thrombin inhibitors | Descriptor: | Decapeptide Hirudin Analogue, N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({5-[(E)-AMINO(IMINO)METHYL]THIEN-2-YL}METHYL)-L-PROLINAMIDE, Thrombin heavy chain, ... | Authors: | Hoeffken, H.W. | Deposit date: | 2005-12-16 | Release date: | 2006-05-09 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Orally active thrombin inhibitors. Part 1: optimization of the P1-moiety. Bioorg.Med.Chem.Lett., 16, 2006
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3CMP
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![BU of 3cmp by Molmil](/molmil-images/mine/3cmp) | |
3CVK
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![BU of 3cvk by Molmil](/molmil-images/mine/3cvk) | Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor | Descriptor: | N-{3-[1-(3,3-Dimethyl-butyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro -1lambda6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide, RNA-directed RNA polymerase | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | Deposit date: | 2008-04-18 | Release date: | 2009-04-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Hexahydro-pyrrolo- and hexahydro-1H-pyrido[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg.Med.Chem.Lett., 18, 2008
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3AAR
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![BU of 3aar by Molmil](/molmil-images/mine/3aar) | Crystal structure of Lp1NTPDase from Legionella pneumophila in complex with AMPPNP | Descriptor: | Ectonucleoside triphosphate diphosphohydrolase I, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | Authors: | Ge, H, Vivian, J.P, Beddoe, T, Rossjohn, J. | Deposit date: | 2009-11-24 | Release date: | 2010-02-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal Structure of a Legionella pneumophila Ecto -Triphosphate Diphosphohydrolase, A Structural and Functional Homolog of the Eukaryotic NTPDases Structure, 18, 2010
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2FH4
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![BU of 2fh4 by Molmil](/molmil-images/mine/2fh4) | C-terminal half of gelsolin soaked in EGTA at pH 8 | Descriptor: | Gelsolin | Authors: | Chumnarnsilpa, S, Loonchanta, A, Xue, B, Choe, H, Urosev, D, Wang, H, Burtnick, L.D, Robinson, R.C. | Deposit date: | 2005-12-23 | Release date: | 2006-06-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Calcium ion exchange in crystalline gelsolin J.Mol.Biol., 357, 2006
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2FIK
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![BU of 2fik by Molmil](/molmil-images/mine/2fik) | Structure of a microbial glycosphingolipid bound to mouse CD1d | Descriptor: | (2S,3R)-3-HYDROXY-2-(TETRADECANOYLAMINO)OCTADECYL ALPHA-D-GALACTOPYRANOSIDURONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Wu, D, Zajonc, D.M. | Deposit date: | 2005-12-29 | Release date: | 2006-03-21 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design of natural killer T cell activators: structure and function of a microbial glycosphingolipid bound to mouse CD1d. Proc.Natl.Acad.Sci.Usa, 103, 2006
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2OL2
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2ORT
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![BU of 2ort by Molmil](/molmil-images/mine/2ort) | Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) 1-Benzo[1,3]dioxol-5-ylmethyl-3S-(4-imidazol-1-yl-phenoxy)-piperidine Complex | Descriptor: | (3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE, Nitric oxide synthase, inducible, ... | Authors: | Adler, M, Whitlow, M. | Deposit date: | 2007-02-04 | Release date: | 2007-04-17 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors J.Med.Chem., 50, 2007
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3D28
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![BU of 3d28 by Molmil](/molmil-images/mine/3d28) | Crystal structure of hcv ns5b polymerase with a novel benzisothiazole inhibitor | Descriptor: | (5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one, RNA-directed RNA polymerase | Authors: | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | Deposit date: | 2008-05-07 | Release date: | 2009-05-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase. Bioorg.Med.Chem.Lett., 18, 2008
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3D63
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3CUU
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![BU of 3cuu by Molmil](/molmil-images/mine/3cuu) | Crystal structure of glycogen phosphorylase b in complex with N-(-D-glucopyranosyl)-N'-(2-naphthyl)oxamides | Descriptor: | Glycogen phosphorylase, muscle form, N-[(naphthalen-1-ylamino)(oxo)acetyl]-beta-D-glucopyranosylamine | Authors: | Kyritsi, C, Chrysina, E.D, Leonidas, D.D, Zographos, S.E, Oikonomakos, N.G. | Deposit date: | 2008-04-17 | Release date: | 2009-04-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Tracking structure activity relationships of glycogen phosphorylase inhibitors: synthesis, kinetic and crystallographic evaluation of analogues of N-(-D-glucopyranosyl)-N'-oxamides To be Published
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3CWJ
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![BU of 3cwj by Molmil](/molmil-images/mine/3cwj) | Crystal structure of hcv ns5b polymerase with a novel pyridazinone inhibitor | Descriptor: | N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,4-benzothiazin-7-yl}methanesulfonamide, RNA-DIRECTED RNA POLYMERASE | Authors: | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | Deposit date: | 2008-04-21 | Release date: | 2009-04-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 4-(1,1-Dioxo-1,4-dihydro-1lambda6-benzo[1,4]thiazin-3-yl)-5-hydroxy-2H-pyridazin-3-ones as potent inhibitors of HCV NS5B polymerase Bioorg.Med.Chem.Lett., 18, 2008
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3CJB
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![BU of 3cjb by Molmil](/molmil-images/mine/3cjb) | Actin dimer cross-linked by V. cholerae MARTX toxin and complexed with Gelsolin-segment 1 | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Actin, alpha skeletal muscle, ... | Authors: | Sawaya, M.R, Kudryashov, D.S, Pashkov, I, Reisler, E, Yeates, T.O. | Deposit date: | 2008-03-12 | Release date: | 2008-03-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.21 Å) | Cite: | Connecting actin monomers by iso-peptide bond is a toxicity mechanism of the Vibrio cholerae MARTX toxin. Proc.Natl.Acad.Sci.USA, 105, 2008
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3CLP
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![BU of 3clp by Molmil](/molmil-images/mine/3clp) | M. loti cyclic-nucleotide binding domain mutant 2 | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Mll3241 protein | Authors: | Clayton, G.M, Altieri, S.L, Thomas, L.R, Morais-Cabral, J.H. | Deposit date: | 2008-03-19 | Release date: | 2008-08-05 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural and Energetic Analysis of Activation by a Cyclic Nucleotide Binding Domain. J.Mol.Biol., 381, 2008
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2FK0
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![BU of 2fk0 by Molmil](/molmil-images/mine/2fk0) | Crystal Structure of a H5N1 influenza virus hemagglutinin. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, hemagglutinin | Authors: | Stevens, J, Wilson, I.A. | Deposit date: | 2006-01-03 | Release date: | 2006-05-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Structure and Receptor Specificity of the Hemagglutinin from an H5N1 Influenza Virus. Science, 312, 2006
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3CLI
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![BU of 3cli by Molmil](/molmil-images/mine/3cli) | Crystal Structure of Arabidopsis thaliana Allene Oxide Synthase (AOS, cytochrome P450 74A, CYP74A) at 1.80 A Resolution | Descriptor: | Allene Oxide Synthase, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Lee, D.-S, Nioche, P, Raman, C.S. | Deposit date: | 2008-03-19 | Release date: | 2008-08-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural insights into the evolutionary paths of oxylipin biosynthetic enzymes Nature, 455, 2008
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3COH
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![BU of 3coh by Molmil](/molmil-images/mine/3coh) | Crystal structure of Aurora-A in complex with a pentacyclic inhibitor | Descriptor: | 8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H)-one, Serine/threonine-protein kinase 6 | Authors: | Wiesmann, C, Raswson, T.E, Cochran, A.G. | Deposit date: | 2008-03-28 | Release date: | 2009-02-17 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | A pentacyclic aurora kinase inhibitor (AKI-001) with high in vivo potency and oral bioavailability. J.Med.Chem., 51, 2008
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3CUT
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![BU of 3cut by Molmil](/molmil-images/mine/3cut) | Crystal structure of glycogen phosphorylase b in complex with N-(-D-glucopyranosyl)-N'-(2-naphthyl)oxamide | Descriptor: | Glycogen phosphorylase, muscle form, N-[(naphthalen-2-ylamino)(oxo)acetyl]-beta-D-glucopyranosylamine | Authors: | Kyritsi, C, Chrysina, E.D, Leonidas, D.D, Zographos, S.E, Oikonomakos, N.G. | Deposit date: | 2008-04-17 | Release date: | 2009-04-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Tracking structure activity relationships of glycogen phosphorylase inhibitors: synthesis, kinetic and crystallographic evaluation of analogues of N-(-D-glucopyranosyl)-N'-oxamides To be Published
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2FH1
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![BU of 2fh1 by Molmil](/molmil-images/mine/2fh1) | C-terminal half of gelsolin soaked in low calcium at pH 4.5 | Descriptor: | CALCIUM ION, Gelsolin | Authors: | Chumnarnsilpa, S, Loonchanta, A, Xue, B, Choe, H, Urosev, D, Wang, H, Burtnick, L.D, Robinson, R.C. | Deposit date: | 2005-12-23 | Release date: | 2006-06-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Calcium ion exchange in crystalline gelsolin J.Mol.Biol., 357, 2006
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2FPO
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![BU of 2fpo by Molmil](/molmil-images/mine/2fpo) | Putative methyltransferase yhhF from Escherichia coli. | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, methylase yhhF | Authors: | Osipiuk, J, Kim, Y, Sanishvili, R, Skarina, T, Evdokimova, E, Savchenko, A, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2006-01-16 | Release date: | 2006-02-28 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Methyltransferase that modifies guanine 966 of the 16 S rRNA: functional identification and tertiary structure. J.Biol.Chem., 282, 2007
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2FR4
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![BU of 2fr4 by Molmil](/molmil-images/mine/2fr4) | Structure of Fab DNA-1 complexed with a stem-loop DNA ligand | Descriptor: | 5'-D(*CP*TP*GP*CP*CP*TP*TP*CP*AP*G)-3', TETRAETHYLENE GLYCOL, antibody heavy chain FAB, ... | Authors: | Tanner, J.J, Ou, Z. | Deposit date: | 2006-01-18 | Release date: | 2007-01-09 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Impact of DNA hairpin folding energetics on antibody-ssDNA association. J.Mol.Biol., 374, 2007
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2FVN
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![BU of 2fvn by Molmil](/molmil-images/mine/2fvn) | |
6XZ5
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![BU of 6xz5 by Molmil](/molmil-images/mine/6xz5) | |
5XM6
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![BU of 5xm6 by Molmil](/molmil-images/mine/5xm6) | the overall structure of VrEH2 | Descriptor: | Epoxide hydrolase | Authors: | Li, F.L, Kong, X.D, Yu, H.L, Shang, Y.P, Zhou, J.H, Xu, J.H. | Deposit date: | 2017-05-12 | Release date: | 2018-09-05 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.501 Å) | Cite: | Regioselectivity Engineering of Epoxide Hydrolase: Near-Perfect Enantioconvergence through a Single Site Mutation Acs Catalysis, 8, 2018
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