5T83
 
 | | Structure of a guanidine-I riboswitch from S. acidophilus | | Descriptor: | GUANIDINE, IRIDIUM HEXAMMINE ION, MAGNESIUM ION, ... | | Authors: | Reiss, C.W, Xiong, Y, Strobel, S.A. | | Deposit date: | 2016-09-06 | | Release date: | 2017-01-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Structural Basis for Ligand Binding to the Guanidine-I Riboswitch.
Structure, 25, 2017
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5O2K
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7P3I
 | | Crystal structure of human CD40/TNFRSF5 in complex with the anti-CD40 DARPin protein | | Descriptor: | Darpin, SODIUM ION, Tumor necrosis factor receptor superfamily member 5 | | Authors: | Malvezzi, F, Mangold, S, Hospodarsch, T, Reichen, C, Iss, C, Lammens, A, Krapp, S, Domke, C. | | Deposit date: | 2021-07-07 | | Release date: | 2022-04-06 | | Last modified: | 2022-05-11 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | A Multispecific Anti-CD40 DARPin Construct Induces Tumor-Selective CD40 Activation and Tumor Regression.
Cancer Immunol Res, 10, 2022
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1Y2M
 | | Crystal structure of phenylalanine ammonia-lyase from yeast Rhododporidium toruloides | | Descriptor: | Phenylalanine ammonia-lyase | | Authors: | Wang, L, Gamez, A, Sarkissian, C.N, Straub, M, Patch, M.G, Han, G.W, Scriver, C.R, Stevens, R.C. | | Deposit date: | 2004-11-22 | | Release date: | 2005-11-01 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-based chemical modification strategy for enzyme replacement treatment of phenylketonuria.
Mol.Genet.Metab., 86, 2005
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6CK5
 | | PRPP riboswitch from T. mathranii bound to PRPP | | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, BARIUM ION, MAGNESIUM ION, ... | | Authors: | Knappenberger, A.J, Reiss, C.W, Strobel, S.A. | | Deposit date: | 2018-02-27 | | Release date: | 2018-06-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Structures of two aptamers with differing ligand specificity reveal ruggedness in the functional landscape of RNA.
Elife, 7, 2018
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5M3F
 | | Yeast RNA polymerase I elongation complex at 3.8A | | Descriptor: | DNA-directed RNA polymerase I subunit RPA12, DNA-directed RNA polymerase I subunit RPA135, DNA-directed RNA polymerase I subunit RPA14, ... | | Authors: | Neyer, S, Kunz, M, Geiss, C, Hantsche, M, Hodirnau, V.-V, Seybert, A, Engel, C, Scheffer, M.P, Cramer, P, Frangakis, A.S. | | Deposit date: | 2016-10-14 | | Release date: | 2016-11-23 | | Last modified: | 2019-12-11 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structure of RNA polymerase I transcribing ribosomal DNA genes.
Nature, 540, 2016
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5M3M
 | | Free monomeric RNA polymerase I at 4.0A resolution | | Descriptor: | DNA-directed RNA polymerase I subunit RPA12, DNA-directed RNA polymerase I subunit RPA135, DNA-directed RNA polymerase I subunit RPA14, ... | | Authors: | Neyer, S, Kunz, M, Geiss, C, Hantsche, M, Hodirnau, V.-V, Seybert, A, Engel, C, Scheffer, M.P, Cramer, P, Frangakis, A.S. | | Deposit date: | 2016-10-15 | | Release date: | 2016-11-23 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structure of RNA polymerase I transcribing ribosomal DNA genes.
Nature, 540, 2016
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5AE8
 | | Crystal structure of mouse PI3 kinase delta in complex with GSK2269557 | | Descriptor: | 6-(1H-Indol-4-yl)-4-(5-{[4-(1-methylethyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)-1H-indazole, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Down, K.D, Amour, A, Baldwin, I.R, Cooper, A.W.J, Deakin, A.M, Felton, L.M, Guntrip, S.B, Hardy, C, Harrison, Z.A, Jones, K.L, Jones, P, Keeling, S.E, Le, J, Livia, S, Lucas, F, Lunniss, C.J, Parr, N.J, Robinson, E, Rowland, P, Smith, S, Thomas, D.A, Vitulli, G, Washio, Y, Hamblin, N. | | Deposit date: | 2015-08-26 | | Release date: | 2015-09-16 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Optimization of Novel Indazoles as Highly Potent and Selective Inhibitors of Phosphoinositide 3-Kinase Gamma for the Treatment of Respiratory Disease.
J.Med.Chem., 58, 2015
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5AE9
 | | Crystal structure of mouse PI3 kinase delta in complex with GSK2292767 | | Descriptor: | N-[5-[4-(5-{[(2R,6S)-2,6-DIMETHYL-4-MORPHOLINYL]METHYL}-1,3-OXAZOL-2-YL)-1H-INDAZOL-6-YL]-2-(METHYLOXY)-3-PYRIDINYL]METHANESULFONAMIDE, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Down, K.D, Amour, A, Baldwin, I.R, Cooper, A.W.J, Deakin, A.M, Felton, L.M, Guntrip, S.B, Hardy, C, Harrison, Z.A, Jones, K.L, Jones, P, Keeling, S.E, Le, J, Livia, S, Lucas, F, Lunniss, C.J, Parr, N.J, Robinson, E, Rowland, P, Smith, S, Thomas, D.A, Vitulli, G, Washio, Y, Hamblin, N. | | Deposit date: | 2015-08-26 | | Release date: | 2015-09-16 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Optimization of Novel Indazoles as Highly Potent and Selective Inhibitors of Phosphoinositide 3-Kinase Gamma for the Treatment of Respiratory Disease.
J.Med.Chem., 58, 2015
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2PN4
 | | Crystal Structure of Hepatitis C Virus IRES Subdomain IIa | | Descriptor: | 5'-R(*CP*GP*GP*AP*GP*GP*AP*AP*CP*UP*AP*CP*UP*GP*UP*CP*UP*UP*CP*AP*CP*GP*CP*C)-3', 5'-R(*GP*CP*GP*(5BU)P*GP*UP*CP*GP*UP*GP*CP*AP*GP*CP*CP*(5BU)P*CP*CP*GP*G)-3', STRONTIUM ION | | Authors: | Zhao, Q, Han, Q, Kissinger, C.R, Thompson, P.A. | | Deposit date: | 2007-04-23 | | Release date: | 2008-04-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Structure of hepatitis C virus IRES subdomain IIa.
Acta Crystallogr.,Sect.D, 64, 2008
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4FBL
 | | LipS and LipT, two metagenome-derived lipolytic enzymes increase the diversity of known lipase and esterase families | | Descriptor: | CHLORIDE ION, LipS lipolytic enzyme, SPERMIDINE | | Authors: | Chow, J, Krauss, U, Dall Antonia, Y, Fersini, F, Schmeisser, C, Schmidt, M, Menyes, I, Bornscheuer, U, Lauinger, B, Bongen, P, Pietruszka, J, Eckstein, M, Thum, O, Liese, A, Mueller-Dieckmann, J, Jaeger, K.-E, Kovacic, F, Streit, W.R, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2012-05-23 | | Release date: | 2012-10-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | The Metagenome-Derived Enzymes LipS and LipT Increase the Diversity of Known Lipases.
Plos One, 7, 2012
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6EZM
 | | Imidazoleglycerol-phosphate dehydratase from Saccharomyces cerevisiae | | Descriptor: | Imidazoleglycerol-phosphate dehydratase, MANGANESE (II) ION, [(2R)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid | | Authors: | Rawson, S, Bisson, C, Hurdiss, D.L, Muench, S.P. | | Deposit date: | 2017-11-15 | | Release date: | 2018-02-07 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Elucidating the structural basis for differing enzyme inhibitor potency by cryo-EM.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5HFO
 | | CRYSTAL STRUCTURE OF OXA-232 BETA-LACTAMASE | | Descriptor: | Beta-lactamase, CHLORIDE ION, GLYCEROL, ... | | Authors: | Retailleau, P, Oueslati, S, Cisse, C, Nordmann, P, Naas, T, Iorga, B. | | Deposit date: | 2016-01-07 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Role of Arginine 214 in the Substrate Specificity of OXA-48.
Antimicrob.Agents Chemother., 64, 2020
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4OD0
 | | Crystal structure of human soluble epoxide hydrolase complexed with 1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea | | Descriptor: | 1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | | Authors: | Lee, K.S.S, Liu, J, Wagner, K.M, Pakhomova, S, Dong, H, Morisseau, C, Fu, S.H, Yang, J, Wang, P, Ulu, A, Mate, C, Nguyen, L, Wullf, H, Eldin, M.L, Mara, A.A, Newcomer, M.E, Zeldin, D.C, Hammock, B.D. | | Deposit date: | 2014-01-09 | | Release date: | 2014-09-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Optimized inhibitors of soluble epoxide hydrolase improve in vitro target residence time and in vivo efficacy.
J.Med.Chem., 57, 2014
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4FBM
 | | LipS and LipT, two metagenome-derived lipolytic enzymes increase the diversity of known lipase and esterase families | | Descriptor: | BROMIDE ION, LipS lipolytic enzyme | | Authors: | Chow, J, Krauss, U, Dall Antonia, Y, Fersini, F, Schmeisser, C, Schmidt, M, Menyes, I, Bornscheuer, U, Lauinger, B, Bongen, P, Pietruszka, J, Eckstein, M, Thum, O, Liese, A, Mueller-Dieckmann, J, Jaeger, K.-E, Kovavic, F, Streit, W.R, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2012-05-23 | | Release date: | 2012-10-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The Metagenome-Derived Enzymes LipS and LipT Increase the Diversity of Known Lipases.
Plos One, 7, 2012
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3GYN
 | | Crystal structure of HCV NS5B polymerase with a novel monocyclic dihydropyridinone inhibitor | | Descriptor: | N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase | | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | | Deposit date: | 2009-04-04 | | Release date: | 2009-12-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | 5,5'- and 6,6'-dialkyl-5,6-dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase.
Bioorg.Med.Chem.Lett., 19, 2009
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3CDE
 | | 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-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase | | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | | Deposit date: | 2008-02-26 | | Release date: | 2009-03-03 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 3: Further optimization of the 2-, 6-, and 7'-substituents and initial pharmacokinetic assessments.
Bioorg.Med.Chem.Lett., 18, 2008
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3H2L
 | | Crystal structure of HCV NS5B polymerase in complex with a novel bicyclic dihydro-pyridinone inhibitor | | Descriptor: | N-{3-[(4aR,7aS)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, NS5B polymerase | | Authors: | Han, Q, Showalter, R.E, Zhou, Q, Kissinger, C.R. | | Deposit date: | 2009-04-14 | | Release date: | 2009-12-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of tricyclic 5,6-dihydro-1H-pyridin-2-ones as novel, potent, and orally bioavailable inhibitors of HCV NS5B polymerase.
Bioorg.Med.Chem.Lett., 19, 2009
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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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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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3BR9
 | | Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | | Descriptor: | (2R)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)propanamide, RNA-directed RNA polymerase | | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | | Deposit date: | 2007-12-21 | | Release date: | 2008-12-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine.
Bioorg.Med.Chem.Lett., 18, 2008
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3BSC
 | | Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | | Descriptor: | 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one, RNA-directed RNA polymerase | | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | | Deposit date: | 2007-12-23 | | Release date: | 2008-12-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine.
Bioorg.Med.Chem.Lett., 18, 2008
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3BSA
 | | Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | | Descriptor: | 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)acetamide, RNA-directed RNA polymerase | | Authors: | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | | Deposit date: | 2007-12-23 | | Release date: | 2008-12-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine.
Bioorg.Med.Chem.Lett., 18, 2008
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6EZJ
 | | Imidazoleglycerol-phosphate dehydratase | | Descriptor: | Imidazoleglycerol-phosphate dehydratase 2, chloroplastic, MANGANESE (II) ION, ... | | Authors: | Rawson, S, Bisson, C, Hurdiss, D.L, Muench, S.P. | | Deposit date: | 2017-11-15 | | Release date: | 2018-02-07 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Elucidating the structural basis for differing enzyme inhibitor potency by cryo-EM.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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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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