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BU of 3cde by Molmil

Crystal structure of HCV NS5B polymerase with a novel Pyridazinone inhibitor
分子名称:	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
著者	Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R.
登録日	2008-02-26
公開日	2009-03-03
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (2.1 Å)
主引用文献	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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BU of 3d5m by Molmil

Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor
分子名称:	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
著者	Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R.
登録日	2008-05-16
公開日	2009-05-19
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (2.2 Å)
主引用文献	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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BU of 3gyn by Molmil

Crystal structure of HCV NS5B polymerase with a novel monocyclic dihydropyridinone inhibitor
分子名称:	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
著者	Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R.
登録日	2009-04-04
公開日	2009-12-08
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (2.15 Å)
主引用文献	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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BU of 3h2l by Molmil

Crystal structure of HCV NS5B polymerase in complex with a novel bicyclic dihydro-pyridinone inhibitor
分子名称:	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
著者	Han, Q, Showalter, R.E, Zhou, Q, Kissinger, C.R.
登録日	2009-04-14
公開日	2009-12-08
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (1.9 Å)
主引用文献	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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BU of 3igv by Molmil

Crystal structure of HCV NS5B polymerase with a novel monocyclic dihydro-pyridinone inhibitor
分子名称:	N-{3-[(6S)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-DIRECTED RNA POLYMERASE
著者	Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R.
登録日	2009-07-28
公開日	2009-12-08
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (2.6 Å)
主引用文献	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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BU of 3br9 by Molmil

Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor
分子名称:	(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
著者	Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R.
登録日	2007-12-21
公開日	2008-12-23
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (2.3 Å)
主引用文献	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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BU of 3bsc by Molmil

Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor
分子名称:	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
著者	Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R.
登録日	2007-12-23
公開日	2008-12-23
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (2.65 Å)
主引用文献	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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BU of 3bsa by Molmil

Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor
分子名称:	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
著者	Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R.
登録日	2007-12-23
公開日	2008-12-23
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (2.3 Å)
主引用文献	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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BU of 3e51 by Molmil

Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor
分子名称:	N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase
著者	Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R.
登録日	2008-08-12
公開日	2009-08-18
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (1.9 Å)
主引用文献	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 5: Exploration of pyridazinones containing 6-amino-substituents. Bioorg.Med.Chem.Lett., 18, 2008

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BU of 3cvk by Molmil

Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor
分子名称:	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
著者	Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R.
登録日	2008-04-18
公開日	2009-04-21
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (2.31 Å)
主引用文献	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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BU of 3d28 by Molmil

Crystal structure of hcv ns5b polymerase with a novel benzisothiazole inhibitor
分子名称:	(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
著者	Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R.
登録日	2008-05-07
公開日	2009-05-19
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (2.3 Å)
主引用文献	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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BU of 3cwj by Molmil

Crystal structure of hcv ns5b polymerase with a novel pyridazinone inhibitor
分子名称:	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
著者	Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R.
登録日	2008-04-21
公開日	2009-04-21
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (2.4 Å)
主引用文献	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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BU of 3co9 by Molmil

Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor
分子名称:	N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7 -yl}methanesulfonamide, RNA-directed RNA polymerase
著者	Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R.
登録日	2008-03-27
公開日	2009-02-10
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (2.1 Å)
主引用文献	Pyrrolo[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg.Med.Chem.Lett., 18, 2008

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BU of 1u7t by Molmil

Crystal Structure of ABAD/HSD10 with a Bound Inhibitor
分子名称:	1-AZEPAN-1-YL-2-PHENYL-2-(4-THIOXO-1,4-DIHYDRO-PYRAZOLO[3,4-D]PYRIMIDIN-5-YL)ETHANONE ADDUCT, 3-hydroxyacyl-CoA dehydrogenase type II, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
著者	Kissinger, C.R, Rejto, P.A, Pelletier, L.A, Showalter, R.E, Villafranca, J.E.
登録日	2004-08-04
公開日	2004-10-05
最終更新日	2024-04-03
実験手法	X-RAY DIFFRACTION (2 Å)
主引用文献	Crystal structure of human ABAD/HSD10 with a bound inhibitor: implications for design of Alzheimer's disease therapeutics J.Mol.Biol., 342, 2004

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BU of 1vr2 by Molmil

HUMAN VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2 (KDR) KINASE DOMAIN
分子名称:	PROTEIN (VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR KINASE)
著者	Mctigue, M, Wickersham, J, Pinko, C, Showalter, R, Parast, C, Tempczyk-Russell, A, Gehring, M, Mroczkowski, B, Kan, C, Villafranca, J, Appelt, K.
登録日	1998-12-03
公開日	2000-03-15
最終更新日	2023-11-15
実験手法	X-RAY DIFFRACTION (2.4 Å)
主引用文献	Crystal structure of the kinase domain of human vascular endothelial growth factor receptor 2: a key enzyme in angiogenesis. Structure Fold.Des., 7, 1999

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BU of 1aui by Molmil

HUMAN CALCINEURIN HETERODIMER
分子名称:	CALCIUM ION, FE (III) ION, SERINE/THREONINE PHOSPHATASE 2B, ...
著者	Kissinger, C.R, Parge, H.E, Knighton, D.R, Pelletier, L.A, Lewis, C.T, Tempczyk, A, Villafranca, J.E.
登録日	1997-08-27
公開日	1997-12-03
最終更新日	2024-02-07
実験手法	X-RAY DIFFRACTION (2.1 Å)
主引用文献	Crystal structures of human calcineurin and the human FKBP12-FK506-calcineurin complex. Nature, 378, 1995

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BU of 3ll8 by Molmil

Crystal Structure of Calcineurin in Complex with AKAP79 Peptide
分子名称:	AKAP79 peptide, CALCIUM ION, Calcineurin subunit B type 1, ...
著者	Li, H, Hogan, P.G.
登録日	2010-01-28
公開日	2011-01-12
最終更新日	2024-02-21
実験手法	X-RAY DIFFRACTION (2 Å)
主引用文献	Balanced interactions of calcineurin with AKAP79 regulate Ca(2+)-calcineurin-NFAT signaling. Nat.Struct.Mol.Biol., 19, 2012

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BU of 2p6b by Molmil

Crystal Structure of Human Calcineurin in Complex with PVIVIT Peptide
分子名称:	CALCIUM ION, Calcineurin subunit B isoform 1, Calmodulin-dependent calcineurin A subunit alpha isoform, ...
著者	Li, H, Zhang, L, Rao, A, Harrison, S.C, Hogan, P.G.
登録日	2007-03-16
公開日	2007-06-05
最終更新日	2023-08-30
実験手法	X-RAY DIFFRACTION (2.3 Å)
主引用文献	Structure of calcineurin in complex with PVIVIT peptide: Portrait of a low-affinity signalling interaction J.Mol.Biol., 369, 2007

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