5SSV
 
 | | DHFR:NADP+:FOL complex at 270 K (crystal 4) | | 分子名称: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | 著者 | Greisman, J.B, Dalton, K.M, Brookner, D.E, Hekstra, D.R. | | 登録日 | 2022-07-03 | | 公開日 | 2023-08-23 | | 最終更新日 | 2024-07-24 | | 実験手法 | X-RAY DIFFRACTION (1.08 Å) | | 主引用文献 | Perturbative diffraction methods resolve a conformational switch that facilitates a two-step enzymatic mechanism.
Proc.Natl.Acad.Sci.USA, 121, 2024
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5U7A
 | | Crystal structure of a complex formed between MerB and Dimethyltin | | 分子名称: | Alkylmercury lyase, BROMIDE ION, Dimethyltin dibromide, ... | | 著者 | Wahba, H.M, Stevenson, M, Mansour, A, Sygusch, J, Wilcox, D.E, Omichinski, J.G. | | 登録日 | 2016-12-12 | | 公開日 | 2017-01-11 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.532 Å) | | 主引用文献 | Structural and Biochemical Characterization of Organotin and Organolead Compounds Binding to the Organomercurial Lyase MerB Provide New Insights into Its Mechanism of Carbon-Metal Bond Cleavage.
J. Am. Chem. Soc., 139, 2017
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5C0T
 | | Crystal structure of the mercury-bound form of MerB mutant D99S | | 分子名称: | Alkylmercury lyase, BROMIDE ION, MERCURY (II) ION | | 著者 | Wahba, H.M, Lecoq, L, Stevenson, M, Mansour, A, Cappadocia, L, Lafrance-Vanasse, J, Wilkinson, K.J, Sygusch, J, Wilcox, D.E, Omichinski, J.G. | | 登録日 | 2015-06-12 | | 公開日 | 2016-02-03 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Structural and Biochemical Characterization of a Copper-Binding Mutant of the Organomercurial Lyase MerB: Insight into the Key Role of the Active Site Aspartic Acid in Hg-Carbon Bond Cleavage and Metal Binding Specificity.
Biochemistry, 55, 2016
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5C1Z
 | | Parkin (UblR0RBR) | | 分子名称: | CHLORIDE ION, E3 ubiquitin-protein ligase parkin, GLYCEROL, ... | | 著者 | kumar, A, Aguirre, J.D, Condos, T.E.C, Martinez-Torres, R.J, Chaugule, V.K, Toth, R, Sundaramoorthy, R, Mercier, P, Knebel, A, Spratt, D.E, Barber, K.R, Shaw, G.S, Walden, H. | | 登録日 | 2015-06-15 | | 公開日 | 2015-07-29 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Disruption of the autoinhibited state primes the E3 ligase parkin for activation and catalysis.
Embo J., 34, 2015
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5U6I
 | | Discovery of MLi-2, an Orally Available and Selective LRRK2 Inhibitor that Reduces Brain Kinase Activity | | 分子名称: | 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole, Mitogen-activated protein kinase 1, SULFATE ION | | 著者 | Scott, J.D, DeMong, D.E, Fell, M.J, Mirescu, C, Basu, K, Greshock, T.J, Morrow, J.A, Xiao, L, Hruza, A, Harris, J, Tiscia, H.E, Chang, R.K, Embrey, M.W, McCauley, J.A, Li, W, Lin, S, Liu, H, Dai, X, Baptista, M, Agnihotri, G, Columbus, J, Mei, H, Poirier, M, Zhou, X, Lin, Y, Yin, Z, Sanders, J.M, Drolet, R.E, Kern, J.T, Kennedy, M.E, Parker, E.M, Stamford, A.W, Nargund, R, Miller, M.W. | | 登録日 | 2016-12-08 | | 公開日 | 2017-03-15 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Discovery of a 3-(4-Pyrimidinyl) Indazole (MLi-2), an Orally Available and Selective Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitor that Reduces Brain Kinase Activity.
J. Med. Chem., 60, 2017
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4FXE
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4G3W
 | | Crystal structure of a. aeolicus nlh1 gaf domain in an inactive state | | 分子名称: | Transcriptional regulator nlh1 | | 著者 | Batchelor, J.D, Wang, A, Lee, P, Doucleff, M, Wemmer, D.E. | | 登録日 | 2012-07-15 | | 公開日 | 2013-05-29 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Structural mechanism of GAF-regulated delta(54) activators from Aquifex aeolicus
J.Mol.Biol., 425, 2013
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5CGN
 | | Structure of quasiracemic Ala-Magainin 2 with a beta amino acid substitution at position 8 | | 分子名称: | CHLORIDE ION, D-Ala-Magainin Derivative, L-ACPC8-Ala-Magainin | | 著者 | Hayouka, Z, Thomas, N.C, Mortenson, D.E, Satyshur, K.A, Weisblum, B, Forest, K.T, Gellman, S.H. | | 登録日 | 2015-07-09 | | 公開日 | 2015-09-23 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Quasiracemate Crystal Structures of Magainin 2 Derivatives Support the Functional Significance of the Phenylalanine Zipper Motif.
J.Am.Chem.Soc., 137, 2015
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5TZL
 | | Structure of transthyretin in complex with the kinetic stabilizer 201 | | 分子名称: | 4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol, Transthyretin | | 著者 | Connelly, S, Mortenson, D.E, Choi, S, Wilson, I.A, Powers, E.T, Kelly, J.W, Johnson, S.M. | | 登録日 | 2016-11-21 | | 公開日 | 2017-06-28 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Semi-quantitative models for identifying potent and selective transthyretin amyloidogenesis inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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5U88
 | | Crystal structure of a MerB-triimethyllead complex. | | 分子名称: | ACETATE ION, Alkylmercury lyase, Trimethyllead bromide | | 著者 | Wahba, H.M, Stevenson, M, Mansour, A, Sygusch, J, Wilcox, D.E, Omichinski, J.G. | | 登録日 | 2016-12-14 | | 公開日 | 2017-01-11 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.801 Å) | | 主引用文献 | Structural and Biochemical Characterization of Organotin and Organolead Compounds Binding to the Organomercurial Lyase MerB Provide New Insights into Its Mechanism of Carbon-Metal Bond Cleavage.
J. Am. Chem. Soc., 139, 2017
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5CGO
 | | Structure of quasiracemic Ala-Magainin 2 with a beta amino acid substitution at position 13 | | 分子名称: | ACPC-13 derivative of Ala-Magainin 2, D-Ala-Magainin 2 | | 著者 | Hayouka, Z, Thomas, N.C, Mortenson, D.E, Satyshur, K.A, Weisblum, B, Forest, K.T, Gellman, S.H. | | 登録日 | 2015-07-09 | | 公開日 | 2015-09-23 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Quasiracemate Crystal Structures of Magainin 2 Derivatives Support the Functional Significance of the Phenylalanine Zipper Motif.
J.Am.Chem.Soc., 137, 2015
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5U7C
 | | Crystal structure of the lead-bound form of MerB formed from diethyllead. | | 分子名称: | ACETATE ION, Alkylmercury lyase, BROMIDE ION, ... | | 著者 | Wahba, H.M, Stevenson, M, Mansour, A, Sygusch, J, Wilcox, D.E, Omichinski, J.G. | | 登録日 | 2016-12-12 | | 公開日 | 2017-01-11 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Structural and Biochemical Characterization of Organotin and Organolead Compounds Binding to the Organomercurial Lyase MerB Provide New Insights into Its Mechanism of Carbon-Metal Bond Cleavage.
J. Am. Chem. Soc., 139, 2017
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5U82
 | | Crystal structure of a MerB-triethyltin complex | | 分子名称: | ACETATE ION, Alkylmercury lyase, BROMIDE ION, ... | | 著者 | Wahba, H.M, Stevenson, M, Mansour, A, Sygusch, J, Wilcox, D.E, Omichinski, J.G. | | 登録日 | 2016-12-13 | | 公開日 | 2017-01-11 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.851 Å) | | 主引用文献 | Structural and Biochemical Characterization of Organotin and Organolead Compounds Binding to the Organomercurial Lyase MerB Provide New Insights into Its Mechanism of Carbon-Metal Bond Cleavage.
J. Am. Chem. Soc., 139, 2017
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4DK7
 | | Crystal structure of LXR ligand binding domain in complex with full agonist 1 | | 分子名称: | ACETATE ION, CALCIUM ION, N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide, ... | | 著者 | Piper, D.E, Xu, H. | | 登録日 | 2012-02-03 | | 公開日 | 2012-03-21 | | 最終更新日 | 2012-05-09 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Discovery of a new binding mode for a series of liver X receptor agonists.
Bioorg.Med.Chem.Lett., 22, 2012
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4FS3
 | | Crystal structure of Staphylococcus aureus enoyl-ACP reductase in complex with NADP and AFN-1252 | | 分子名称: | Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI, N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide, [[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate | | 著者 | Kaplan, N, Yethon, J, Bardouniotis, E, Thalakada, R, Albert, M, Awrey, D.E, Romanov, V, Dorsey, M, Ramnauth, J, Clarke, T.E, Schmid, M.B, Berman, J, Pauls, H.W. | | 登録日 | 2012-06-26 | | 公開日 | 2012-09-19 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Mode of Action, In Vitro Activity, and In Vivo Efficacy of AFN-1252, a Selective Antistaphylococcal FabI Inhibitor.
Antimicrob.Agents Chemother., 56, 2012
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5UI4
 | | Structure of NME1 covalently conjugated to imidazole fluorosulfate | | 分子名称: | 4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate, Nucleoside diphosphate kinase A | | 著者 | Mortenson, D.E, Brighty, G.J, Wilson, I.A, Kelly, J.W. | | 登録日 | 2017-01-12 | | 公開日 | 2018-01-17 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | "Inverse Drug Discovery" Strategy To Identify Proteins That Are Targeted by Latent Electrophiles As Exemplified by Aryl Fluorosulfates.
J. Am. Chem. Soc., 140, 2018
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5AG2
 | | SOD-3 azide complex | | 分子名称: | ACETATE ION, AZIDE ION, MALONATE ION, ... | | 著者 | Hunter, G.J, Trinh, C.H, Bonetta, R, Stewart, E.E, Cabelli, D.E, Hunter, T. | | 登録日 | 2015-01-27 | | 公開日 | 2016-01-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | The Structure of the Caenorhabditis Elegans Manganese Superoxide Dismutase Mnsod-3-Azide Complex.
Protein Sci., 24, 2015
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4FTH
 | | Crystal Structure of NtrC4 DNA-binding domain bound to double-stranded DNA | | 分子名称: | 5'-D(*AP*CP*TP*TP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*AP*AP*AP*TP*GP*CP*AP*T)-3', 5'-D(P*GP*AP*TP*GP*CP*AP*TP*TP*TP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*AP*A)-3', Transcriptional regulator (NtrC family) | | 著者 | Vidangos, N.K, Heideker, J, Lyubimov, A.Y, Lamers, M, Huo, Y, Pelton, J.G, Ton, J, Gralla, J.D, Kuriyan, J, Berger, J.M, Wemmer, D.E. | | 登録日 | 2012-06-27 | | 公開日 | 2012-08-29 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (3.004 Å) | | 主引用文献 | DNA Recognition by a sigma (54) Transcriptional Activator from Aquifex aeolicus.
J.Mol.Biol., 426, 2014
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5U7B
 | | Crystal structure of a the tin-bound form of MerB formed from Diethyltin. | | 分子名称: | ACETATE ION, Alkylmercury lyase, BROMIDE ION, ... | | 著者 | Wahba, H.M, Stevenson, M, Mansour, A, Sygusch, J, Wilcox, D.E, Omichinski, J.G. | | 登録日 | 2016-12-12 | | 公開日 | 2017-01-11 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural and Biochemical Characterization of Organotin and Organolead Compounds Binding to the Organomercurial Lyase MerB Provide New Insights into Its Mechanism of Carbon-Metal Bond Cleavage.
J. Am. Chem. Soc., 139, 2017
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4DK8
 | | Crystal structure of LXR ligand binding domain in complex with partial agonist 5 | | 分子名称: | ACETATE ION, CALCIUM ION, N-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfonamide, ... | | 著者 | Piper, D.E, Kopecky, D.J, Xu, H. | | 登録日 | 2012-02-03 | | 公開日 | 2012-03-21 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Discovery of a new binding mode for a series of liver X receptor agonists.
Bioorg.Med.Chem.Lett., 22, 2012
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5D87
 | | Staphyloferrin B precursor biosynthetic enzyme SbnA Y152F/S185G variant | | 分子名称: | MAGNESIUM ION, POTASSIUM ION, PYRIDOXAL-5'-PHOSPHATE, ... | | 著者 | Kobylarz, M.J, Grigg, J.C, Liu, Y, Lee, M.S.F, Heinrichs, D.E, Murphy, M.E.P. | | 登録日 | 2015-08-15 | | 公開日 | 2016-02-03 | | 最終更新日 | 2020-01-08 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Deciphering the Substrate Specificity of SbnA, the Enzyme Catalyzing the First Step in Staphyloferrin B Biosynthesis.
Biochemistry, 55, 2016
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4G3V
 | | Crystal structure of A. Aeolicus nlh2 gaf domain in an inactive state | | 分子名称: | CHLORIDE ION, Transcriptional regulator nlh2 | | 著者 | Batchelor, J.D, Lee, P, Wang, A, Doucleff, M, Wemmer, D.E. | | 登録日 | 2012-07-15 | | 公開日 | 2013-05-29 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structural mechanism of GAF-regulated delta(54) activators from Aquifex aeolicus
J.Mol.Biol., 425, 2013
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5D85
 | | Staphyloferrin B precursor biosynthetic enzyme SbnA bound to aminoacrylate intermediate | | 分子名称: | 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID, CITRATE ANION, GLYCEROL, ... | | 著者 | Kobylarz, M.J, Grigg, J.C, Liu, Y, Lee, M.S.F, Heinrichs, D.E, Murphy, M.E.P. | | 登録日 | 2015-08-15 | | 公開日 | 2016-02-03 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Deciphering the Substrate Specificity of SbnA, the Enzyme Catalyzing the First Step in Staphyloferrin B Biosynthesis.
Biochemistry, 55, 2016
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4DVG
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5D86
 | | Staphyloferrin B precursor biosynthetic enzyme SbnA Y152F variant | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAGNESIUM ION, PYRIDOXAL-5'-PHOSPHATE, ... | | 著者 | Kobylarz, M.J, Grigg, J.C, Liu, Y, Lee, M.S.F, Heinrichs, D.E, Murphy, M.E.P. | | 登録日 | 2015-08-15 | | 公開日 | 2016-02-03 | | 最終更新日 | 2020-01-08 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Deciphering the Substrate Specificity of SbnA, the Enzyme Catalyzing the First Step in Staphyloferrin B Biosynthesis.
Biochemistry, 55, 2016
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