2LS4
 
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2LS2
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2L7J
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4HXV
 | | Crystal structure of 3'(2'),5'-bisphosphate nucleotidase1 from Entamoeba histolytica in complex with AMP and metal ions | | 分子名称: | 3'(2'),5'-bisphosphate nucleotidase, putative, ADENOSINE MONOPHOSPHATE, ... | | 著者 | Tarique, K.F, Abdul Rehman, S.A, Gourinath, S. | | 登録日 | 2012-11-12 | | 公開日 | 2013-11-13 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Structural elucidation of a dual-activity PAP phosphatase-1 from Entamoeba histolytica capable of hydrolysing both 3'-phosphoadenosine 5'-phosphate and inositol 1,4-bisphosphate
Acta Crystallogr.,Sect.D, 70, 2014
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2QRQ
 | | Glycogen Phosphorylase b in complex with (1R)-3'-(4-methylphenyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline] | | 分子名称: | (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol, DIMETHYL SULFOXIDE, Glycogen phosphorylase, ... | | 著者 | Gizilis, G, Alexacou, K.M, Chrysina, E.D, Zographos, S.E, Leonidas, D.D, Oikonomakos, N.G. | | 登録日 | 2007-07-28 | | 公開日 | 2008-07-29 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Glucose-based spiro-isoxazolines: a new family of potent glycogen phosphorylase inhibitors.
Bioorg.Med.Chem., 17, 2009
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5PAX
 | | Crystal Structure of Factor VIIa in complex with 1-(2,6-difluorophenyl)-3-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]urea | | 分子名称: | 1-(2,6-difluorophenyl)-3-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]urea, CALCIUM ION, CHLORIDE ION, ... | | 著者 | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | | 登録日 | 2016-11-10 | | 公開日 | 2017-06-21 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | | 主引用文献 | Crystal Structure of a Factor VIIa complex
To be published
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7HIP
 | | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188485-02(CHIKV_MacB-x2346) | | 分子名称: | 1-({5-[(1R)-1-(4-bromophenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Almahli, H, Balcomb, B.H, Capkin, E, Chandran, A.V, Chen, W, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Saleem, R.S.Z, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Todd, M.H, Fearon, D, von Delft, F. | | 登録日 | 2024-10-04 | | 公開日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center
To Be Published
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5PAJ
 | | Crystal Structure of Factor VIIa in complex with 1-(1-aminoisoquinolin-6-yl)-3-benzylurea | | 分子名称: | 1-(1-azanylisoquinolin-6-yl)-3-(phenylmethyl)urea, CALCIUM ION, CHLORIDE ION, ... | | 著者 | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | | 登録日 | 2016-11-10 | | 公開日 | 2017-06-21 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Crystal Structure of a Factor VIIa complex
To be published
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3OKV
 | | Human Carbonic Anhydrase II A65S, N67Q (CA IX mimic) bound with 2-Ethylestrone 3-O-sulfamate | | 分子名称: | (9beta)-2-ethyl-17-oxoestra-1(10),2,4-trien-3-yl sulfamate, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | 著者 | Sippel, K.H, Stander, B.A, Robbins, A.H, Tu, C.K, Agbandje-McKenna, M, Silverman, D.N, Joubert, A.M, McKenna, R. | | 登録日 | 2010-08-25 | | 公開日 | 2011-07-06 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Characterization of Carbonic Anhydrase Isozyme Specific Inhibition by Sulfamated 2-Ethylestra Compounds
LETT.DRUG DES.DISCOVERY, 8, 2011
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4I33
 | | Crystal structure of HCV NS3/4A R155K protease complexed with compound 4 | | 分子名称: | (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide, Genome polyprotein, HCV non-structural protein 4A, ... | | 著者 | Lemke, C.T. | | 登録日 | 2012-11-23 | | 公開日 | 2013-01-02 | | 最終更新日 | 2024-11-27 | | 実験手法 | X-RAY DIFFRACTION (1.9001 Å) | | 主引用文献 | Molecular Mechanism by Which a Potent Hepatitis C Virus NS3-NS4A Protease Inhibitor Overcomes Emergence of Resistance.
J.Biol.Chem., 288, 2013
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7AWI
 | | Crystal structure of human butyrylcholinesterase in complex with tert-butyl 3-(((2-((1-benzyl-1H-indol-4-yl)oxy)ethyl)amino)methyl]piperidine-1-carboxylate | | 分子名称: | 2-((1-benzyl-1H-indol-4-yl)oxy)-N-((1-(tert-butoxycarbonyl)piperidin-3-yl)methyl)ethan-1-aminium, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Brazzolotto, X, Goral, I, Wieckowska, A. | | 登録日 | 2020-11-08 | | 公開日 | 2021-09-29 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Development and crystallography-aided SAR studies of multifunctional BuChE inhibitors and 5-HT 6 R antagonists with beta-amyloid anti-aggregation properties.
Eur.J.Med.Chem., 225, 2021
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1WU1
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3CLO
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7AWH
 | | Crystal structure of human butyrylcholinesterase in complex with tert-butyl 3-(((2-((1-(benzenesulfonyl)-1H-indol-4-yl)oxy)ethyl)amino)methyl)piperidine-1-carboxylate | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Brazzolotto, X, Wichur, T, Wieckowska, A. | | 登録日 | 2020-11-08 | | 公開日 | 2021-09-29 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Development and crystallography-aided SAR studies of multifunctional BuChE inhibitors and 5-HT 6 R antagonists with beta-amyloid anti-aggregation properties.
Eur.J.Med.Chem., 225, 2021
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5PA5
 | | humanized rat COMT in complex with 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-hydroxy-3H-quinazolin-4-one | | 分子名称: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-oxidanyl-3~{H}-quinazolin-4-one, ACETATE ION, ... | | 著者 | Ehler, A, Lerner, C, Rudolph, M.G. | | 登録日 | 2016-10-19 | | 公開日 | 2017-11-22 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Crystal Structure of a COMT complex
To be published
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5PAY
 | | Crystal Structure of Factor VIIa in complex with 1-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylurea | | 分子名称: | 1-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylurea, CALCIUM ION, CHLORIDE ION, ... | | 著者 | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | | 登録日 | 2016-11-10 | | 公開日 | 2017-06-21 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Crystal Structure of a Factor VIIa complex
To be published
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1BK7
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3L17
 | | Discovery of (thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer | | 分子名称: | 4-methyl-5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | 著者 | Murray, J.M, Wiesmann, C. | | 登録日 | 2009-12-10 | | 公開日 | 2010-02-16 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Discovery of (Thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer.
J.Med.Chem., 53, 2010
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3L13
 | | Crystal Structures of Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors | | 分子名称: | Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, [3-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methanol | | 著者 | Murray, J.M, Wiesmann, C. | | 登録日 | 2009-12-10 | | 公開日 | 2010-02-16 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Discovery of (Thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer.
J.Med.Chem., 53, 2010
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4I31
 | | Crystal structure of HCV NS3/NS4A protease complexed with compound 4 | | 分子名称: | (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide, Genome polyprotein, HCV non-structural protein 4A, ... | | 著者 | Lemke, C.T. | | 登録日 | 2012-11-23 | | 公開日 | 2013-01-02 | | 最終更新日 | 2024-11-27 | | 実験手法 | X-RAY DIFFRACTION (1.9301 Å) | | 主引用文献 | Molecular Mechanism by Which a Potent Hepatitis C Virus NS3-NS4A Protease Inhibitor Overcomes Emergence of Resistance.
J.Biol.Chem., 288, 2013
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4I7N
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3PAE
 | | Crystal structure of the K84D mutant of OXA-24/40 in complex with doripenem | | 分子名称: | (4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase, SULFATE ION | | 著者 | Powers, R.A, Leonard, D.A, Schneider, K.D. | | 登録日 | 2010-10-19 | | 公開日 | 2011-01-19 | | 最終更新日 | 2024-11-27 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structures of the Class D Carbapenemase OXA-24 from Acinetobacter baumannii in Complex with Doripenem.
J.Mol.Biol., 406, 2011
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3U18
 | | Chicago Sky Blue 6B, A Novel Inhibitor for Macrophage Migration Inhibitory Factor | | 分子名称: | 1,2-ETHANEDIOL, 6,6'-[(3,3'-dimethoxybiphenyl-4,4'-diyl)di(E)diazene-2,1-diyl]bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid), GLYCEROL, ... | | 著者 | Asojo, O.A. | | 登録日 | 2011-09-29 | | 公開日 | 2012-07-18 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | A Novel Allosteric Inhibitor of Macrophage Migration Inhibitory Factor (MIF).
J.Biol.Chem., 287, 2012
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2J5I
 | | Crystal Structure of Hydroxycinnamoyl-CoA Hydratase-Lyase | | 分子名称: | P-HYDROXYCINNAMOYL COA HYDRATASE/LYASE | | 著者 | Leonard, P.M, Brzozowski, A.M, Lebedev, A, Marshall, C.M, Smith, D.J, Verma, C.S, Walton, N.J, Grogan, G. | | 登録日 | 2006-09-18 | | 公開日 | 2006-12-06 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | The 1.8 A Resolution Structure of Hydroxycinnamoyl- Coenzyme a Hydratase-Lyase (Hchl) from Pseudomonas Fluorescens, an Enzyme that Catalyses the Transformation of Feruloyl-Coenzyme a to Vanillin.
Acta Crystallogr.,Sect.D, 62, 2006
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1X2B
 | | The crystal structure of prolyl aminopeptidase complexed with Sar-TBODA | | 分子名称: | 1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ETHANONE, Proline iminopeptidase | | 著者 | Nakajima, Y, Ito, K, Sakata, M, Xu, Y, Matsubara, F, Hatakeyama, S, Yoshimoto, T. | | 登録日 | 2005-04-22 | | 公開日 | 2006-05-09 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Unusual extra space at the active site and high activity for acetylated hydroxyproline of prolyl aminopeptidase from Serratia marcescens
J.Bacteriol., 188, 2006
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