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5JX5
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BU of 5jx5 by Molmil
GH6 Orpinomyces sp. Y102 enzyme
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, ACETATE ION, ...
著者Tsai, L.C, Huang, H.C.
登録日2016-05-12
公開日2017-05-17
最終更新日2019-10-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal structures of GH6 Orpinomyces sp. Y102 CelC7 enzyme with exo- and endo- activity in a complex with cellobiose
Acta Crystallogr.,Sect.D, 2019
6IDW
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GH6 Orpinomyces sp. Y102 enzyme
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, GLYCEROL, ...
著者Tsai, L.C, Huang, H.C.
登録日2018-09-11
公開日2018-10-17
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.78 Å)
主引用文献Crystal structures of the GH6 Orpinomyces sp. Y102 CelC7 enzyme with exo and endo activity and its complex with cellobiose.
Acta Crystallogr D Struct Biol, 75, 2019
3HR9
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The truncated Fibrobacter succinogenes 1,3-1,4-beta-D-glucanase F40I mutant
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, Beta-glucanase, ...
著者Tsai, L.C, Huang, H.C, Hsiao, C.H.
登録日2009-06-09
公開日2009-07-07
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献The truncated Fibrobacter succinogenes 1,3-1,4-beta-D-glucanase mutant F40I
To be Published
7EWH
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BU of 7ewh by Molmil
Crystal structure of human PHGDH in complex with Homoharringtonine
分子名称: (3beta)-O~3~-[(2R)-2,6-dihydroxy-2-(2-methoxy-2-oxoethyl)-6-methylheptanoyl]cephalotaxine, D-3-phosphoglycerate dehydrogenase
著者Hsieh, C.H, Cheng, Y.S, Lee, Y.S, Huang, H.C, Juan, H.F.
登録日2021-05-25
公開日2022-12-07
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.99 Å)
主引用文献Homoharringtonine as a PHGDH inhibitor: Unraveling metabolic dependencies and developing a potent therapeutic strategy for high-risk neuroblastoma.
Biomed Pharmacother, 166, 2023
1E94
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HslV-HslU from E.coli
分子名称: HEAT SHOCK PROTEIN HSLU, HEAT SHOCK PROTEIN HSLV, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
著者Song, H.K, Hartmann, C, Ravishankar, R, Bochtler, M.
登録日2000-10-07
公開日2000-11-17
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Mutational Studies on Hslu and its Docking Mode with Hslv
Proc.Natl.Acad.Sci.USA, 97, 2000
3LXN
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Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6
分子名称: 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile, Non-receptor tyrosine-protein kinase TYK2
著者Chrencik, J.E, Benson, T.E.
登録日2010-02-25
公開日2010-06-02
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural and thermodynamic characterization of the TYK2 and JAK3 kinase domains in complex with CP-690550 and CMP-6.
J.Mol.Biol., 400, 2010
3LXP
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Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6
分子名称: 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE, Non-receptor tyrosine-protein kinase TYK2
著者Chrencik, J.E, Benson, T.E.
登録日2010-02-25
公開日2010-06-02
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Structural and thermodynamic characterization of the TYK2 and JAK3 kinase domains in complex with CP-690550 and CMP-6.
J.Mol.Biol., 400, 2010
3LXK
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Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6
分子名称: 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile, Tyrosine-protein kinase JAK3
著者Chrencik, J.E, Patny, A, Leung, I.K, Korniski, B, Emmons, T.L, Benson, T.E.
登録日2010-02-25
公開日2010-06-02
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural and thermodynamic characterization of the TYK2 and JAK3 kinase domains in complex with CP-690550 and CMP-6.
J.Mol.Biol., 400, 2010
3LXL
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Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6
分子名称: 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE, Tyrosine-protein kinase JAK3
著者Chrencik, J.E, Benson, T.E.
登録日2010-02-25
公開日2010-06-02
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Structural and thermodynamic characterization of the TYK2 and JAK3 kinase domains in complex with CP-690550 and CMP-6.
J.Mol.Biol., 400, 2010
1KM8
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The Structure of a Cytotoxic Ribonuclease From the Oocyte of Rana Catesbeiana (Bullfrog)
分子名称: PHOSPHATE ION, RIBONUCLEASE, OOCYTES
著者Chern, S.-S, Musayev, F.N, Amiraslanov, I.R, Liao, Y.-D, Liaw, Y.-C.
登録日2001-12-14
公開日2003-09-09
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献The Structure of a Cytotoxic Ribonuclease From the Oocyte of Rana Catesbeiana (Bullfrog)
To be Published
1KM9
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The Structure of a Cytotoxic Ribonuclease From the Oocyte of Rana Catesbeiana (Bullfrog)
分子名称: PHOSPHATE ION, RIBONUCLEASE, OOCYTES
著者Chern, S.-S, Musayev, F.N, Amiraslanov, I.R, Liao, Y.-D, Liaw, Y.-C.
登録日2001-12-14
公開日2003-09-09
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献The Structure of a Cytotoxic Ribonuclease From the Oocyte of Rana Catesbeiana (Bullfrog)
To be Published
1M07
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RESIDUES INVOLVED IN THE CATALYSIS AND BASE SPECIFICITY OF CYTOTOXIC RIBONUCLEASE FROM BULLFROG (RANA CATESBEIANA)
分子名称: 5'-D(*AP*CP*GP*A)-3', Ribonuclease
著者Leu, Y.-J, Chern, S.-S, Wang, S.-C, Hsiao, Y.-Y, Amiraslanov, I, Liaw, Y.-C, Liao, Y.-D.
登録日2002-06-12
公開日2003-01-21
最終更新日2019-12-25
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Residues involved in the catalysis, base specificity, and cytotoxicity of ribonuclease from Rana catesbeiana based upon mutagenesis and X-ray crystallography
J.Biol.Chem., 278, 2003
4MZ4
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BU of 4mz4 by Molmil
Discovery of an Irreversible HCV NS5B Polymerase Inhibitor
分子名称: 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION, RNA-directed RNA polymerase
著者Zeng, Q, Anilkumar, G.N, Rosenblum, S.B, Huang, H.-C, Lesburg, C.A, Jiang, Y, Selyutin, O, Chan, T.-Y, Bennett, F, Chen, K.X, Venkatraman, S, Sannigrahi, M, Velazquez, F, Duca, J.S, Gavalas, S, Huang, Y, Pu, H, Wang, L, Pinto, P, Vibulbhan, B, Agrawal, S, Ferrari, E, Jiang, C.-K, Li, C, Hesk, D, Gesell, J, Sorota, S, Shih, N.-Y, Njoroge, F.G, Kozlowski, J.A.
登録日2013-09-29
公開日2013-12-11
最終更新日2013-12-18
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Discovery of an irreversible HCV NS5B polymerase inhibitor.
Bioorg.Med.Chem.Lett., 23, 2013
3U4R
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Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides
分子名称: 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methylsulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide, RNA-directed RNA polymerase
著者Anilkumar, G.N, Selyutin, O, Rosenblum, S.B, Zeng, Q, Jiang, Y, Chan, T.-Y, Pu, H, Wang, L, Bennett, F, Chen, K.X, Lesburg, C.A, Duca, J.S, Gavalas, S, Huang, Y, Pinto, P, Sannagrahi, M, Velazquez, F, Venkataraman, S, Vilbubhan, B, Agrawal, S, Ferrari, E, Jiang, C.-K, Huang, H.-C, Shih, N.-Y, Njoroge, F.G, Kozlowski, J.A.
登録日2011-10-10
公開日2011-12-07
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides.
Bioorg.Med.Chem.Lett., 22, 2012
3U4O
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Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides
分子名称: 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION, RNA-directed RNA polymerase
著者Anilkumar, G.N, Selyutin, O, Rosenblum, S.B, Zeng, Q, Jiang, Y, Chan, T.-Y, Pu, H, Wang, L, Bennett, F, Chen, K.X, Lesburg, C.A, Duca, J.S, Gavalas, S, Huang, Y, Pinto, P, Sannigrahi, M, Velazquez, F, Venkataraman, S, Vilbubhan, B, Agrawal, S, Ferrari, E, Jiang, C.-K, Huang, H.-C, Shih, N.-Y, Njoroge, F.G, Kozlowski, J.A.
登録日2011-10-10
公開日2011-12-07
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides.
Bioorg.Med.Chem.Lett., 22, 2012
3SKH
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I. Novel HCV NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles
分子名称: 1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid, HCV NS5B RNA_DEPENDENT RNA POLYMERASE
著者Lesburg, C.A, Anilkumar, G.N.
登録日2011-06-22
公開日2011-08-31
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献I. Novel HCV NS5B polymerase inhibitors: discovery of indole 2-carboxylic acids with C3-heterocycles.
Bioorg.Med.Chem.Lett., 21, 2011
3SKE
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I. Novel HCV NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles
分子名称: 1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid, HCV NS5B RNA_DEPENDENT RNA POLYMERASE, PHOSPHATE ION
著者Lesburg, C.A, Anilkumar, G.N.
登録日2011-06-22
公開日2011-08-31
最終更新日2012-09-26
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献I. Novel HCV NS5B polymerase inhibitors: discovery of indole 2-carboxylic acids with C3-heterocycles.
Bioorg.Med.Chem.Lett., 21, 2011
3TYV
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SAR development and discovery of potent indole-based inhibitors of the hepatitis C virus NS5B polymerase
分子名称: N-(cyclopropylsulfonyl)-1-(2,5-difluorobenzyl)-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide, PHOSPHATE ION, RNA-directed RNA polymerase
著者Lesburg, C.A, Chen, K.X.
登録日2011-09-26
公開日2012-02-01
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Structure-Activity Relationship (SAR) Development and Discovery of Potent Indole-Based Inhibitors of the Hepatitis C Virus (HCV) NS5B Polymerase.
J.Med.Chem., 55, 2012
3TYQ
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SAR development and discovery of potent indole-based inhibitors of the hepatitis c virus NS5B polymerase
分子名称: 5-ethyl-1-(2-fluoro-5-nitrobenzyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION, RNA-directed RNA polymerase
著者Lesburg, C.A, Chen, K.X.
登録日2011-09-26
公開日2012-02-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献A Novel Class of Highly Potent Irreversible Hepatitis C Virus NS5B Polymerase Inhibitors.
J.Med.Chem., 55, 2012
3SKA
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I. Novel HCV NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles
分子名称: 1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid, HCV NS5B RNA_DEPENDENT RNA POLYMERASE, PHOSPHATE ION
著者Lesburg, C.A, Anilkumar, G.N.
登録日2011-06-22
公開日2011-08-31
最終更新日2012-09-26
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献I. Novel HCV NS5B polymerase inhibitors: discovery of indole 2-carboxylic acids with C3-heterocycles.
Bioorg.Med.Chem.Lett., 21, 2011
1DO0
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ORTHORHOMBIC CRYSTAL FORM OF HEAT SHOCK LOCUS U (HSLU) FROM ESCHERICHIA COLI
分子名称: ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, PROTEIN (HEAT SHOCK LOCUS U), ...
著者Bochtler, M, Hartmann, C, Song, H.K, Bourenkov, G.P, Bartunik, H.D.
登録日1999-12-18
公開日2000-02-18
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献The structures of HsIU and the ATP-dependent protease HsIU-HsIV.
Nature, 403, 2000
1DO2
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TRIGONAL CRYSTAL FORM OF HEAT SHOCK LOCUS U (HSLU) FROM ESCHERICHIA COLI
分子名称: PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, PROTEIN (HEAT SHOCK LOCUS U)
著者Bochtler, M, Hartmann, C, Song, H.K, Bourenkov, G.P, Bartunik, H.D.
登録日1999-12-18
公開日2000-02-18
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (4 Å)
主引用文献The structures of HsIU and the ATP-dependent protease HsIU-HsIV.
Nature, 403, 2000
3H0O
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The importance of CH-Pi stacking interactions between carbohydrate and aromatic residues in truncated Fibrobacter succinogenes 1,3-1,4-beta-D-glucanase
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, Beta-glucanase, ...
著者Tsai, L.C, Hsiao, C.H.
登録日2009-04-09
公開日2010-04-21
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献The importance of CH-Pi stacking interactions between carbohydrate and aromatic residues in truncated Fibrobacter succinogenes 1,3-1,4-beta-D-glucanase
To be Published
7MDC
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Full-length wildtype ClbP inhibited by hexanoyl-D-asparagine boronic acid
分子名称: (2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate, Beta-lactamase, CHLORIDE ION, ...
著者Velilla, J.A, Volpe, M.R, Gaudet, R.
登録日2021-04-03
公開日2022-09-28
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献A small molecule inhibitor prevents gut bacterial genotoxin production.
Nat.Chem.Biol., 19, 2023
3LKH
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Inhibitors of Hepatitis C Virus Polymerase: Synthesis and Characterization of Novel 6-Fluoro-N-[2-Hydroxy-1(S)-Benzamides
分子名称: 2-(2-{[(1S)-1-benzyl-2-hydroxyethyl]amino}-2-oxoethoxy)-N-butyl-6-fluoro-N-methylbenzamide, RNA-directed RNA polymerase
著者Lesburg, C.A.
登録日2010-01-27
公開日2010-03-23
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Inhibitors of hepatitis C virus polymerase: synthesis and characterization of novel 2-oxy-6-fluoro-N-((S)-1-hydroxy-3-phenylpropan-2-yl)-benzamides.
Bioorg.Med.Chem.Lett., 20, 2010

 

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