1PL9
| Crystal structure of KDO8P synthase in its binary complex with substrate analog Z-FPEP | 分子名称: | 2-dehydro-3-deoxyphosphooctonate aldolase, 3-FLUORO-2-(PHOSPHONOOXY)PROPANOIC ACID | 著者 | Vainer, R, Adir, N, Baasov, T, Belakhov, V, Rabkin, E. | 登録日 | 2003-06-08 | 公開日 | 2004-07-13 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Crystal structure of KDO8P synthase in its binary complex with substrate analog Z-FPEP To be Published
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3A9F
| Crystal structure of the C-terminal domain of cytochrome cz from Chlorobium tepidum | 分子名称: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, Cytochrome c, HEME C, ... | 著者 | Hirano, Y, Higuchi, M, Azai, C, Oh-oka, H, Miki, K, Wang, Z.-Y. | 登録日 | 2009-10-25 | 公開日 | 2010-03-02 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Crystal structure of the electron carrier domain of the reaction center cytochrome c(z) subunit from green photosynthetic bacterium Chlorobium tepidum J.Mol.Biol., 397, 2010
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2ELG
| The rare crystallographic structure of d(CGCGCG)2: The natural spermidine molecule bound to the minor groove of left-handed Z-DNA d(CGCGCG)2 at 10 degree celsius | 分子名称: | DNA (5'-D(*DCP*DGP*DCP*DGP*DCP*DG)-3'), MAGNESIUM ION, SODIUM ION, ... | 著者 | Ohishi, H, Tozuka, Y, Zhou, D.Y, Ishida, T, Nakatani, K. | 登録日 | 2007-03-27 | 公開日 | 2008-04-01 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1 Å) | 主引用文献 | The rare crystallographic structure of d(CGCGCG)(2): The natural spermidine molecule bound to the minor groove of left-handed Z-DNA d(CGCGCG)(2) at 10 degrees C Biochem.Biophys.Res.Commun., 358, 2007
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8RPO
| BFL1 in complex with a reversible covalent ligand | 分子名称: | (~{E})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{N}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]prop-2-enamide, Bcl-2-related protein A1 | 著者 | Hargreaves, D. | 登録日 | 2024-01-16 | 公開日 | 2024-07-03 | 実験手法 | X-RAY DIFFRACTION (1.791 Å) | 主引用文献 | Identification and Evaluation of Reversible Covalent Binders to Cys55 of Bfl-1 from a DNA-Encoded Chemical Library Screen. Acs Med.Chem.Lett., 15, 2024
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6QEL
| E. coli DnaBC apo complex | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, DNA replication protein dnaC, MAGNESIUM ION, ... | 著者 | Arias-Palomo, E, Puri, N, O'Shea Murray, V.L, Yan, Q, Berger, J.M. | 登録日 | 2019-01-08 | 公開日 | 2019-03-06 | 最終更新日 | 2024-05-15 | 実験手法 | ELECTRON MICROSCOPY (3.9 Å) | 主引用文献 | Physical Basis for the Loading of a Bacterial Replicative Helicase onto DNA. Mol.Cell, 74, 2019
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6Y5M
| Crystal structure of mouse Autotaxin in complex with compound 1a | 分子名称: | (~{E})-3-[4-chloranyl-2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]phenyl]-1-[(2~{R})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]prop-2-en-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | 著者 | Faller, M, Zink, F. | 登録日 | 2020-02-25 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.011 Å) | 主引用文献 | Development of autotaxin inhibitors: A series of tetrazole cinnamides. Bioorg.Med.Chem.Lett., 31, 2021
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9FL3
| Crystal structure of IL-17A in complex with compound 26 | 分子名称: | (~{E})-~{N}-[(~{S})-[4,4-bis(fluoranyl)cyclohexyl]-[7-[(1~{S})-2-methoxy-1-[(4~{S})-2-oxidanylidene-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide, Interleukin-17A | 著者 | Rondeau, J.M, Lehmann, S, Scheufler, C. | 登録日 | 2024-06-04 | 公開日 | 2024-10-02 | 最終更新日 | 2024-10-09 | 実験手法 | X-RAY DIFFRACTION (2.068 Å) | 主引用文献 | Discovery and In Vivo Exploration of 1,3,4-Oxadiazole and alpha-Fluoroacrylate Containing IL-17 Inhibitors. J.Med.Chem., 67, 2024
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5MK4
| Crystal structure of the Retinoid X Receptor alpha in complex with synthetic honokiol derivative 7 and a fragment of the TIF2 co-activator. | 分子名称: | (~{E})-3-[3-(2-methyl-5-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid, CHLORIDE ION, Nuclear receptor coactivator 2, ... | 著者 | Andrei, S.A, Scheepstra, M, Brunsveld, L, Ottmann, C. | 登録日 | 2016-12-02 | 公開日 | 2017-11-08 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Ligand Dependent Switch from RXR Homo- to RXR-NURR1 Heterodimerization. ACS Chem Neurosci, 8, 2017
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6QS5
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6RCB
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6RB1
| Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 1 | 分子名称: | (~{E})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{N}-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide, 1,2-ETHANEDIOL, Casein kinase II subunit alpha, ... | 著者 | Battistutta, R, Lolli, G. | 登録日 | 2019-04-08 | 公開日 | 2020-04-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | A novel class of selective CK2 inhibitors targeting its open hinge conformation. Eur.J.Med.Chem., 195, 2020
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6GLA
| Crystal structure of JAK3 in complex with Compound 11 (FM481) | 分子名称: | (~{E})-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]prop-2-enenitrile, 1,2-ETHANEDIOL, 1-phenylurea, ... | 著者 | Chaikuad, A, Forster, M, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2018-05-23 | 公開日 | 2018-06-27 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold. J. Med. Chem., 61, 2018
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6EYK
| E-selectin lectin, EGF-like and two SCR domains complexed with glycomimetic ligand NV355 | 分子名称: | (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R},3~{S})-3-methyl-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxy-cyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | 著者 | Jakob, R.P, Zihlmann, P, Preston, R.C, Varga, N, Ernst, B, Maier, T. | 登録日 | 2017-11-13 | 公開日 | 2018-11-21 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | 主引用文献 | E-selectin lectin with different glycomimetic ligands To Be Published
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6EYJ
| E-selectin lectin, EGF-like and two SCR domains complexed with glycomimetic ligand NV354 | 分子名称: | (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[(1~{R},2~{R})-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxycyclohexyl]oxy-oxan-4-yl]oxy-propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | 著者 | Jakob, R.P, Zihlmann, P, Preston, R.C, Varga, N, Ernst, B, Maier, T. | 登録日 | 2017-11-13 | 公開日 | 2018-11-21 | 最終更新日 | 2024-10-16 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | E-selectin lectin with different glycomimetic ligands To Be Published
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6EYI
| E-selectin lectin, EGF-like and two SCR domains complexed with glycomimetic ligand BW69669 | 分子名称: | (2~{R})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R})-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | 著者 | Jakob, R.P, Zihlmann, P, Preston, R.C, Varga, N, Ernst, B, Maier, T. | 登録日 | 2017-11-13 | 公開日 | 2018-11-21 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | 主引用文献 | E-selectin lectin with different glycomimetic ligands To Be Published
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5TVC
| Crystal structure of a chimeric acetylcholine binding protein from Aplysia californica (Ac-AChBP) containing loop C from the human alpha 3 nicotinic acetylcholine receptor in complex with (E,2S)-N-methyl-5-(5-phenoxy-3-pyridyl)pent-4-en-2-amine (TI-5312) | 分子名称: | (E,2S)-N-methyl-5-(5-phenoxy-3-pyridyl)pent-4-en-2-amine, PENTAETHYLENE GLYCOL, SULFATE ION, ... | 著者 | Bobango, J, Wu, J, Talley, I.T, Talley, T.T. | 登録日 | 2016-11-08 | 公開日 | 2016-11-30 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.926 Å) | 主引用文献 | Crystal structure of a chimeric acetylcholine binding protein from Aplysia californica (Ac-AChBP) containing loop C from the human alpha 3 nicotinic acetylcholine receptor in complex with (E,2S)-N-methyl-5-(5-phenoxy-3-pyridyl)pent-4-en-2-amine (TI-5312) To Be Published
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6GL9
| Crystal structure of JAK3 in complex with Compound 10 (FM475) | 分子名称: | (~{E})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]prop-2-enenitrile, 1,2-ETHANEDIOL, 1-phenylurea, ... | 著者 | Chaikuad, A, Forster, M, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2018-05-23 | 公開日 | 2018-06-27 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold. J. Med. Chem., 61, 2018
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2W0Q
| E. coli copper amine oxidase in complex with Xenon | 分子名称: | CALCIUM ION, COPPER (II) ION, COPPER AMINE OXIDASE, ... | 著者 | Pirrat, P, Smith, M.A, Pearson, A.R, McPherson, M.J, Phillips, S.E.V. | 登録日 | 2008-08-20 | 公開日 | 2008-12-16 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | 主引用文献 | Structure of a Xenon Derivative of Escherichia Coli Copper Amine Oxidase: Confirmation of the Proposed Oxygen-Entry Pathway. Acta Crystallogr.,Sect.F, 64, 2008
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5AK2
| Oxyphenylpropenoic acids as Oral Selective Estrogen Receptor Down- Regulators. | 分子名称: | (E)-3-[4-[[3-(4-fluoranyl-2-methyl-phenyl)-7-oxidanyl-2-oxidanylidene-chromen-4-yl]methyl]phenyl]prop-2-enoic acid, ESTROGEN RECEPTOR | 著者 | Degorce, S, Bailey, A, Callis, R, De Savi, C, Ducray, R, Lamot, P, MacFaul, P, Maudet, M, Norman, R.A, Scott, J.S, Phillips, C. | 登録日 | 2015-02-27 | 公開日 | 2015-04-22 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | 主引用文献 | Investigation of (E)-3-[4-(2-Oxo-3-Aryl-Chromen-4-Yl)Oxyphenyl]Acrylic Acids as Oral Selective Estrogen Receptor Down-Regulators. J.Med.Chem., 58, 2015
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2XG5
| E. coli P pilus chaperone-subunit complex PapD-PapH bound to pilus biogenesis inhibitor, pilicide 5d | 分子名称: | (2R)-2-[5-CYCLOPROPYL-6-(HYDROXYSULFANYL)-4-(NAPHTHALEN-1-YLMETHYL)-2-OXOPYRIDIN-1(2H)-YL]-3-PHENYLPROPANOIC ACID, (2R,3R)-8-CYCLOPROPYL-7-(NAPHTHALEN-1-YLMETHYL)-5-OXO-2-PHENYL-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID, CHAPERONE PROTEIN PAPD, ... | 著者 | Remaut, H, Phan, G, Buelens, F, Chorell, E, Pinkner, J.S, Edvinsson, S, Almqvist, F, Hultgren, S.J, Waksman, G. | 登録日 | 2010-05-30 | 公開日 | 2010-07-14 | 最終更新日 | 2024-10-09 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Design and Synthesis of C-2 Substituted Thiazolo and Dihydrothiazolo Ring-Fused 2-Pyridones: Pilicides with Increased Antivirulence Activity. J.Med.Chem., 53, 2010
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2XG4
| E. coli P pilus chaperone-subunit complex PapD-PapH bound to pilus biogenesis inhibitor, pilicide 2c | 分子名称: | (3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-YLMETHYL)-7-(1-NAPHTHYLMETHYL)-5-OXO-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID, CHAPERONE PROTEIN PAPD, COBALT (II) ION, ... | 著者 | Remaut, H, Phan, G, Buelens, F, Chorell, E, Pinkner, J.S, Edvinsson, S, Almqvist, F, Hultgren, S.J, Waksman, G. | 登録日 | 2010-05-30 | 公開日 | 2010-07-14 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Design and Synthesis of C-2 Substituted Thiazolo and Dihydrothiazolo Ring-Fused 2-Pyridones: Pilicides with Increased Antivirulence Activity. J.Med.Chem., 53, 2010
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1MFI
| CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR COMPLEXED WITH (E)-2-FLUORO-P-HYDROXYCINNAMATE | 分子名称: | 2-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROPENEOATE, PROTEIN (MACROPHAGE MIGRATION INHIBITORY FACTOR) | 著者 | Taylor, A.B, Johnson Jr, W.H, Czerwinski, R.M, Whitman, C.P, Hackert, M.L. | 登録日 | 1998-08-12 | 公開日 | 1999-06-22 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Crystal structure of macrophage migration inhibitory factor complexed with (E)-2-fluoro-p-hydroxycinnamate at 1.8 A resolution: implications for enzymatic catalysis and inhibition. Biochemistry, 38, 1999
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3PF1
| E. coli FadL Asp348Ala mutant | 分子名称: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, LAURYL DIMETHYLAMINE-N-OXIDE, Long-chain fatty acid transport protein | 著者 | Vandenberg, B, Lepore, B.W, Hearn, E.M, Indic, M, Patel, D. | 登録日 | 2010-10-27 | 公開日 | 2011-05-25 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | From the Cover: Ligand-gated diffusion across the bacterial outer membrane. Proc.Natl.Acad.Sci.USA, 108, 2011
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5OR6
| Crystal structures of PYR1/HAB1 in complex with synthetic analogues of Abscisic Acid | 分子名称: | (~{E})-3-(trifluoromethyl)-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]pent-2-en-4-ynoic acid, Abscisic acid receptor PYR1, MANGANESE (II) ION, ... | 著者 | Freigang, J. | 登録日 | 2017-08-15 | 公開日 | 2018-06-27 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Insights into the in Vitro and in Vivo SAR of Abscisic Acid - Exploring Unprecedented Variations of the Side Chain via Cross-Coupling-Mediated Syntheses Eur.J.Org.Chem., 2018
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3N3G
| 4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important | 分子名称: | (E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine, 6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile, Cathepsin S, ... | 著者 | Fradera, X, Uitdehaag, J.C.M, van Zeeland, M. | 登録日 | 2010-05-20 | 公開日 | 2010-07-14 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | 4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important. Bioorg.Med.Chem.Lett., 20, 2010
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