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1RIW
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BU of 1riw by Molmil
Thrombin in complex with natural product inhibitor Oscillarin
分子名称: (2R,3AS,6R,7AS)-N-(2-{1-[AMINO(IMINO)METHYL]-2,5-DIHYDRO-1H-PYRROL-3-YL}ETHYL)-6-HYDROXY-1-{N-[(2S)-2-HYDROXY-3-PHENYLPROPANOYL]PHENYLALANYL}OCTAHYDRO-1H-INDOLE-2-CARBOXAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin IIB, ...
著者Hanessian, S, Tremblay, M, Petersen, J.F.W.
登録日2003-11-18
公開日2004-11-09
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献The N-acyloxyiminium ion aza-Prins route to octahydroindoles: total synthesis and structural confirmation of the antithrombotic marine natural product oscillarin
J.Am.Chem.Soc., 126, 2004
4PDQ
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BU of 4pdq by Molmil
Crystal structure of the bacterial ribosomal decoding site in complex with 4'-deoxy-4'-fluoro neomycin analog
分子名称: (2S)-4-amino-N-{(1R,2S,3R,4R,5S)-5-amino-3-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy }-4-[(2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactopyranosyl)oxy]-2-hydroxycyclohexyl}-2-hydroxybutanamide, MAGNESIUM ION, RNA (5'-*UP*UP*GP*CP*GP*UP*CP*AP*CP*GP*CP*CP*GP*GP*CP*GP*AP*AP*GP*UP*CP*GP*C-3')
著者Hanessian, S, Saavedra, O.M, Vilchis-Reyes, M.A, Maianti, J.P, Kanazawa, H, Dozzo, P, Feeney, L.A, Armstrong, E.S, Kondo, J.
登録日2014-04-21
公開日2015-01-07
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Synthesis, broad spectrum antibacterial activity, and X-ray co-crystal structure of the decoding bacterial ribosomal A-site with 4'-deoxy-4'-fluoro neomycin analogs
Chem Sci, 5, 2014
1YM4
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BU of 1ym4 by Molmil
Crystal structure of human beta secretase complexed with NVP-AMK640
分子名称: Beta-secretase 1, NVP-AMK640 INHIBITOR
著者Hanessian, S, Yun, H, Hou, Y, Yang, G, Bayrakdarian, M, Therrien, E, Moitessier, N, Roggo, S, Veenstra, S.
登録日2005-01-20
公開日2006-01-17
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Structure-based design, synthesis, and memapsin 2 (BACE) inhibitory activity of carbocyclic and heterocyclic peptidomimetics
J.Med.Chem., 48, 2005
1YM2
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BU of 1ym2 by Molmil
Crystal structure of human beta secretase complexed with NVP-AUR200
分子名称: Beta-secretase 1, NVP-AUR200 INHIBITOR
著者Hanessian, S, Yun, H, Hou, Y, Yang, G, Bayrakdarian, M, Therrien, E, Moitessier, N, Roggo, S, Veenstra, S.
登録日2005-01-20
公開日2006-01-17
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Structure-based design, synthesis, and memapsin 2 (BACE) inhibitory activity of carbocyclic and heterocyclic peptidomimetics
J.Med.Chem., 48, 2005
1QF4
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BU of 1qf4 by Molmil
DESIGN, SYNTHESIS, AND X-RAY CRYSTAL STRUCTURE OF AN ENZYME BOUND BISUBSTRATE HYBRID INHIBITOR OF ADENYLOSUCCINATE SYNTHETASE
分子名称: (C8-R)-HYDANTOCIDIN 5'-PHOSPHATE, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Hanessian, S, Lu, P.-P, Sanceau, J.-Y, Chemla, P, Gohda, K, Fonne-Pfister, R, Prade, L, Cowan-Jacob, S.W.
登録日1999-04-06
公開日1999-12-02
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献An enzyme-bound bisubstrate hybrid inhibitor of adenylosuccinate synthetase
Angew.Chem.Int.Ed.Engl., 38, 1999
1QF5
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BU of 1qf5 by Molmil
DESIGN, SYNTHESIS, AND X-RAY CRYSTAL STRUCTURE OF AN ENZYME BOUND BISUBSTRATE HYBRID INHIBITOR OF ADENYLOSUCCINATE SYNTHETASE
分子名称: (C8-S)-HYDANTOCIDIN 5'-PHOSPHATE, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Hanessian, S, Lu, P.-P, Sanceau, J.-Y, Chemla, P, Prade, L, Gohda, K, Cowan-Jacob, S.W, Fonne-Pfister, R.
登録日1999-04-06
公開日1999-12-02
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献An enzyme-bound bisubstrate hybrid inhibitor of adenylosuccinate synthetase
Angew.Chem.Int.Ed.Engl., 38, 1999
4GPW
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BU of 4gpw by Molmil
Crystal structure of the protozoal cytoplasmic ribosomal decoding site in complex with 6'-hydroxysisomicin (P21212 form)
分子名称: (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside, RNA (5'-R(*UP*UP*GP*CP*GP*UP*CP*GP*CP*GP*CP*CP*GP*GP*CP*GP*AP*AP*GP*UP*CP*GP*C)-3')
著者Kondo, J, Koganei, M, Maianti, J.P, Ly, V.L, Hanessian, S.
登録日2012-08-22
公開日2013-04-03
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Crystal structures of a bioactive 6'-hydroxy variant of sisomicin bound to the bacterial and protozoal ribosomal decoding sites
Chemmedchem, 8, 2013
4GPY
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BU of 4gpy by Molmil
Crystal structure of the bacterial ribosomal decoding site in complex with 6'-hydroxysisomicin
分子名称: (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside, RNA (5'-R(*UP*UP*GP*CP*GP*UP*CP*AP*CP*GP*CP*CP*GP*GP*CP*GP*AP*AP*GP*UP*CP*GP*C)-3')
著者Kondo, J, Koganei, M, Maianti, J.P, Ly, V.L, Hanessian, S.
登録日2012-08-22
公開日2013-04-03
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Crystal structures of a bioactive 6'-hydroxy variant of sisomicin bound to the bacterial and protozoal ribosomal decoding sites
Chemmedchem, 8, 2013
3WRU
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BU of 3wru by Molmil
Crystal structure of the bacterial ribosomal decoding site in complex with synthetic aminoglycoside with F-HABA group
分子名称: (2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-{[3-O-(2,6-diamino-2,3,4,6-tetradeoxy-beta-L-threo-hexopyranosyl)-beta-D-ribofuranosyl]oxy}-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide, POTASSIUM ION, RNA (5'-R(*UP*UP*GP*CP*GP*UP*CP*AP*CP*GP*CP*CP*GP*GP*CP*GP*AP*AP*GP*UP*CP*GP*C)-3')
著者Maianti, J.P, Kanazawa, H, Dozzo, P, Feeney, L.A, Armstrong, E.S, Kondo, J, Hanessian, S.
登録日2014-02-27
公開日2014-11-05
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Toxicity Modulation, Resistance Enzyme Evasion, and A-Site X-ray Structure of Broad-Spectrum Antibacterial Neomycin Analogs
Acs Chem.Biol., 9, 2014
2PWT
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BU of 2pwt by Molmil
Crystal structure of the bacterial ribosomal decoding site complexed with aminoglycoside containing the L-HABA group
分子名称: 22-mer of the ribosomal decoding site, DOUBLY FUNCTIONALIZED PAROMOMYCIN PM-II-162
著者Kondo, J, Pachamuthu, K, Francois, B, Szychowski, J, Hanessian, S, Westhof, E.
登録日2007-05-13
公開日2007-09-18
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal Structure of the Bacterial Ribosomal Decoding Site Complexed with a Synthetic Doubly Functionalized Paromomycin Derivative: a New Specific Binding Mode to an A-Minor Motif Enhances in vitro Antibacterial Activity
Chemmedchem, 2, 2007
3S4P
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BU of 3s4p by Molmil
Crystal structure of the bacterial ribosomal decoding site complexed with an amphiphilic paromomycin O2''-ether analogue
分子名称: (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-{2-[(2-phenylethyl)amino]ethyl}-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside, RNA (5'-R(P*GP*CP*GP*UP*CP*AP*CP*AP*CP*CP*GP*GP*UP*GP*AP*AP*GP*UP*CP*GP*C)-3')
著者Szychowski, J, Kondo, J, Zahr, O, Auclair, K, Westhof, E, Hanessian, S, Keillor, J.W.
登録日2011-05-20
公開日2011-09-21
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.56 Å)
主引用文献Inhibition of aminoglycoside-deactivating enzymes APH(3')-IIIa and AAC(6')-Ii by amphiphilic paromomycin O2''-ether analogues
Chemmedchem, 6, 2011
5Z1I
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BU of 5z1i by Molmil
Crystal structure of the protozoal cytoplasmic ribosomal decoding site in complex with 6'-fluoro sisomicin
分子名称: (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(fluoromethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside, RNA (5'-R(P*GP*CP*GP*UP*CP*GP*CP*GP*CP*CP*GP*GP*CP*GP*AP*AP*GP*UP*CP*GP*C)-3')
著者Kanazawa, H, Hanessian, S, Kondo, J.
登録日2017-12-26
公開日2018-05-30
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.903 Å)
主引用文献Structure-Based Design of a Eukaryote-Selective Antiprotozoal Fluorinated Aminoglycoside.
ChemMedChem, 13, 2018
5Z1H
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BU of 5z1h by Molmil
Crystal structure of the bacterial ribosomal decoding site in complex with 6'-fluoro sisomicin
分子名称: (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(fluoromethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside, RNA (5'-R(*UP*UP*GP*CP*GP*UP*CP*AP*CP*GP*CP*CP*GP*GP*CP*GP*AP*AP*GP*UP*CP*GP*C)-3')
著者Kanazawa, H, Hanessian, S, Kondo, J.
登録日2017-12-26
公開日2018-05-30
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure-Based Design of a Eukaryote-Selective Antiprotozoal Fluorinated Aminoglycoside.
ChemMedChem, 13, 2018
4GPX
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BU of 4gpx by Molmil
Crystal structure of the protozoal cytoplasmic ribosomal decoding site in complex with 6'-hydroxysisomicin (P212121 form)
分子名称: (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside, RNA (5'-R(*UP*UP*GP*CP*GP*UP*CP*GP*CP*GP*CP*CP*GP*GP*CP*GP*AP*AP*GP*UP*CP*GP*C)-3')
著者Kondo, J, Koganei, M, Maianti, J.P, Ly, V.L, Hanessian, S.
登録日2012-08-22
公開日2013-04-03
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Crystal structures of a bioactive 6'-hydroxy variant of sisomicin bound to the bacterial and protozoal ribosomal decoding sites
Chemmedchem, 8, 2013
6JBG
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BU of 6jbg by Molmil
Crystal structure of the bacterial ribosomal decoding site in complex with 4'-deoxy-4'-fluoro neamine analog (equatorial 4'-F)
分子名称: (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-glucopyranoside, RNA (5'-R(*UP*UP*GP*CP*GP*UP*CP*AP*CP*GP*CP*CP*GP*GP*CP*GP*AP*AP*GP*UP*CP*GP*C)-3'), RNA (5'-R(P*UP*GP*CP*GP*UP*CP*AP*CP*GP*CP*CP*GP*GP*CP*GP*AP*AP*GP*UP*CP*GP*C)-3')
著者Kanazawa, H, Auffinger, P, Hanessian, S, Kondo, J.
登録日2019-01-25
公開日2020-01-29
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Crystal structure of the bacterial ribosomal decoding site in complex with 4'-deoxy-4'-fluoro neamine analog (axial 4'-F)
To Be Published
6JBF
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BU of 6jbf by Molmil
Crystal structure of the bacterial ribosomal decoding site in complex with 4'-deoxy-4'-fluoro neamine analog (axial 4'-F)
分子名称: (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactopyranoside, RNA (5'-R(*UP*UP*GP*CP*GP*UP*CP*AP*CP*GP*CP*CP*GP*GP*CP*GP*AP*AP*GP*UP*CP*GP*C)-3')
著者Kanazawa, H, Auffinger, P, Hanessian, S, Kondo, J.
登録日2019-01-25
公開日2020-01-29
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Crystal structure of the bacterial ribosomal decoding site in complex with 4'-deoxy-4'-fluoro neamine analog (axial 4'-F)
To Be Published
2GDE
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BU of 2gde by Molmil
Thrombin in complex with inhibitor
分子名称: (R)-3-((2S,3R)-1-((2S,3AR,5S,6S,7AS)-2-(2-(1-CARBAMIMIDOYL-2,5-DIHYDRO-1H-PYRROL-3-YL)ETHYLCARBAMOYL)-5,6-DIHYDROXYOCTAHYDRO-1H-INDOL-1-YL)-3-CHLORO-4-METHYL-1-OXOPENTAN-2-YLAMINO)-2-METHOXY-3-OXOPROPYL HYDROGEN SULFATE, Hirudin, SODIUM ION, ...
著者Xue, Y.
登録日2006-03-16
公開日2007-03-20
最終更新日2013-03-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Total synthesis and structural confirmation of chlorodysinosin A.
J.Am.Chem.Soc., 128, 2006
3K5D
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BU of 3k5d by Molmil
Crystal Structure of BACE-1 in complex with AHM178
分子名称: Beta-secretase 1, N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide
著者Rondeau, J.-M.
登録日2009-10-07
公開日2010-05-05
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3K5G
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BU of 3k5g by Molmil
Human bace-1 complex with bjc060
分子名称: (1R,3S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(1-methylethyl)benzyl]amino}propyl]-3-[1-methyl-1-(2-oxopiperidin-1-yl)ethyl]cyclohexanecarboxamide, Beta-secretase 1
著者Rondeau, J.-M.
登録日2009-10-07
公開日2010-05-05
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3K5F
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BU of 3k5f by Molmil
Human BACE-1 COMPLEX WITH AYH011
分子名称: (1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)-1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl]cyclohexanecarboxamide, Beta-secretase 1
著者Rondeau, J.-M.
登録日2009-10-07
公開日2010-05-05
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
2BDY
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BU of 2bdy by Molmil
thrombin in complex with inhibitor
分子名称: Hirudin IIIB', N-(4-CARBAMIMIDOYL-BENZYL)-2-[2-HYDROXY-6-METHYL-3-(NAPHTHALENE-1-SULFONYLAMINO)-PHENYL]-ACETAMIDE, SODIUM ION, ...
著者Xue, Y.
登録日2005-10-21
公開日2006-10-24
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Phenolic P2/P3 core motif as thrombin inhibitors--design, synthesis, and X-ray co-crystal structure.
Bioorg.Med.Chem.Lett., 16, 2006
2F3F
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BU of 2f3f by Molmil
Crystal Structure of the Bace complex with BDF488, a macrocyclic inhibitor
分子名称: (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE, Beta-secretase 1
著者Rondeau, J.-M.
登録日2005-11-21
公開日2006-09-05
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE).
J.Med.Chem., 49, 2006
2F3E
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BU of 2f3e by Molmil
Crystal Structure of the Bace complex with AXQ093, a macrocyclic inhibitor
分子名称: Beta-secretase 1, {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER
著者Rondeau, J.-M.
登録日2005-11-21
公開日2006-09-05
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE).
J.Med.Chem., 49, 2006
7Z4V
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BU of 7z4v by Molmil
Structure of Serine-Threonine kinase STK25 in complex with compound
分子名称: 1,2-ETHANEDIOL, Serine/threonine-protein kinase 25, ~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide
著者Nawrotek, A, Vuillard, L, Miallau, L.
登録日2022-03-04
公開日2022-04-06
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.644 Å)
主引用文献Targeting non-alcoholic fatty liver disease: Design, X-ray co-crystal structure and synthesis of 'first-in-kind' inhibitors of serine/threonine kinase25.
Bioorg.Med.Chem.Lett., 75, 2022
7YXW
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BU of 7yxw by Molmil
Structure of the p22phox A200G mutant in complex with p47phox peptide
分子名称: Cytochrome b-245 light chain, Neutrophil cytosol factor 1
著者Cukier, C.D, Vuillard, L.M, Komjati, B, Szlavik, Z.
登録日2022-02-16
公開日2022-03-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Targeting NOX2 via p47/phox-p22/phox Inhibition with Novel Triproline Mimetics
Acs Med.Chem.Lett., 13, 2022

 

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