5GLY
 
 | | Crystal structure of a glycoside hydrolase in complex with cellotetrose from Thielavia terrestris NRRL 8126 | | 分子名称: | Glycoside hydrolase family 45 protein, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-alpha-D-glucopyranose, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | | 著者 | Gao, J, Liu, W.D, Zheng, Y.Y, Chen, C.C, Guo, R.T. | | 登録日 | 2016-07-12 | | 公開日 | 2017-04-19 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Characterization and crystal structure of a thermostable glycoside hydrolase family 45 1,4-beta-endoglucanase from Thielavia terrestris
Enzyme Microb. Technol., 99, 2017
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4O0B
 | | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | | 分子名称: | 8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one, Heat shock protein HSP 90-alpha | | 著者 | Zuccola, H.J, Ernst, J.T. | | 登録日 | 2013-12-13 | | 公開日 | 2014-04-09 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease.
J.Med.Chem., 57, 2014
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4NDP
 | | Crystal structure Molybdenum Storage Protein with fully Mo-loaded cavity | | 分子名称: | (mu3-oxo)-tris(mu2-oxo)-nonakisoxo-trimolybdenum (VI), ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | 著者 | Poppe, J, Warkentin, E, Demmer, U, Ermler, U. | | 登録日 | 2013-10-27 | | 公開日 | 2014-08-13 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structural diversity of polyoxomolybdate clusters along the three-fold axis of the molybdenum storage protein.
J.Inorg.Biochem., 138, 2014
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4QNU
 | | Crystal structure of CmoB bound with Cx-SAM in P21212 | | 分子名称: | (2S)-4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(carboxylatomethyl)sulfonio] -2-ammoniobutanoate, PHOSPHATE ION, tRNA (mo5U34)-methyltransferase | | 著者 | Kim, J, Toro, R, Bhosle, R, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | 登録日 | 2014-06-18 | | 公開日 | 2014-09-17 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Determinants of the CmoB carboxymethyl transferase utilized for selective tRNA wobble modification.
Nucleic Acids Res., 43, 2015
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4CAQ
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((3-Chlorophenethylamino)ethyl)quinolin-2-amine | | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[2-[2-(3-chlorophenyl)ethylamino]ethyl]quinolin-2-amine, ACETATE ION, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2013-10-08 | | 公開日 | 2014-02-19 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Simplified 2-Aminoquinoline-Based Scaffold for Potent and Selective Neuronal Nitric Oxide Synthase Inhibition.
J.Med.Chem., 57, 2014
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4O05
 | | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | | 分子名称: | 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one, Heat shock protein HSP 90-alpha | | 著者 | Zuccola, H.J, Ernst, J.T. | | 登録日 | 2013-12-13 | | 公開日 | 2014-04-09 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease.
J.Med.Chem., 57, 2014
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4RN1
 | | Crystal structure of S39D HDAC8 in complex with a largazole analogue. | | 分子名称: | (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,20,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione, GLYCEROL, Histone deacetylase 8, ... | | 著者 | Decroos, C, Christianson, D.W. | | 登録日 | 2014-10-22 | | 公開日 | 2015-04-08 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | | 主引用文献 | Variable Active Site Loop Conformations Accommodate the Binding of Macrocyclic Largazole Analogues to HDAC8.
Biochemistry, 54, 2015
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4CH5
 | | Structure of pyrrolysyl-tRNA synthetase in complex with adenylated propionyl lysine | | 分子名称: | (S)-2-amino-6-propionamidohexanoic(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric) anhydride, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | 著者 | Fluegel, V, Vrabel, M, Schneider, S. | | 登録日 | 2013-11-28 | | 公開日 | 2014-03-19 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structural Basis for the Site-Specific Incorporation of Lysine Derivatives Into Proteins.
Plos One, 9, 2014
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5SP9
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5SP7
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010903509 - (S,S) isomer | | 分子名称: | (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid, Non-structural protein 3 | | 著者 | Correy, G.J, Fraser, J.S. | | 登録日 | 2022-06-09 | | 公開日 | 2022-07-13 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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3PYA
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5SRT
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5SPM
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00002410346 | | 分子名称: | 4-hydroxy-6-(3-hydroxy-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carbonyl)-2H-pyran-2-one, Non-structural protein 3 | | 著者 | Correy, G.J, Fraser, J.S. | | 登録日 | 2022-06-09 | | 公開日 | 2022-07-13 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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4CPT
 | | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | | 分子名称: | CHLORIDE ION, PROTEASE, methyl [(2S)-1-(2-{3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6-(propan-2-yl)-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}-2-[4-(pyridin-3-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate | | 著者 | DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | | 登録日 | 2014-02-08 | | 公開日 | 2014-12-17 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
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6JXH
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4CX4
 | | Structure of rat neuronal nitric oxide synthase M336V D597N mutant heme domain in complex with 4-METHYL-6-(((3R,4R)-4-((5-(4- METHYLPYRIDIN-2-YL)PENTYL)OXY)PYRROLIDIN-3-YL)METHYL)PYRIDIN-2-AMINE | | 分子名称: | 4-methyl-6-{[(3R,4R)-4-{[5-(4-methylpyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2014-04-03 | | 公開日 | 2014-08-13 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Mobility of a Conserved Tyrosine Residue Controls Isoform-Dependent Enzyme-Inhibitor Interactions in Nitric Oxide Synthases.
Biochemistry, 53, 2014
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4CU4
 | | FhuA from E. coli in complex with the lasso peptide microcin J25 (MccJ25) | | 分子名称: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 3-HYDROXY-TETRADECANOIC ACID, DIPHOSPHATE, ... | | 著者 | Mathavan, I, Rebuffat, S, Beis, K. | | 登録日 | 2014-03-17 | | 公開日 | 2014-04-09 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structural Basis for Hijacking Siderophore Receptors by Antimicrobial Lasso Peptides.
Nat.Chem.Biol., 10, 2014
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6K0V
 | | Catalytic domain of GH87 alpha-1,3-glucanase D1069A in complex with tetrasaccharides | | 分子名称: | Alpha-1,3-glucanase, CALCIUM ION, SULFATE ION, ... | | 著者 | Itoh, T, Intuy, R, Suyotha, W, Hayashi, J, Yano, S, Makabe, K, Wakayama, M, Hibi, T. | | 登録日 | 2019-05-07 | | 公開日 | 2019-12-25 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.504 Å) | | 主引用文献 | Structural insights into substrate recognition and catalysis by glycoside hydrolase family 87 alpha-1,3-glucanase from Paenibacillus glycanilyticus FH11.
Febs J., 287, 2020
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3PPR
 | | Structures of the substrate-binding protein provide insights into the multiple compatible solutes binding specificities of Bacillus subtilis ABC transporter OpuC | | 分子名称: | (4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, Glycine betaine/carnitine/choline-binding protein | | 著者 | Du, Y, Shi, W.W, He, Y.X, Yang, Y.H, Zhou, C.Z, Chen, Y. | | 登録日 | 2010-11-25 | | 公開日 | 2011-05-11 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structures of the substrate-binding protein provide insights into the multiple compatible solute binding specificities of the Bacillus subtilis ABC transporter OpuC
Biochem.J., 436, 2011
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4JQC
 | | Crystal Structure of E.coli Enoyl Reductase in Complex with NAD and AFN-1252 | | 分子名称: | Enoyl-[acyl-carrier-protein] reductase [NADH] 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, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | 著者 | Subramanya, H, Rao, K.N, Anirudha, L. | | 登録日 | 2013-03-20 | | 公開日 | 2014-03-26 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Crystal Structure of E.coli Enoyl Reductase in Complex with NAD and AFN-1252
TO BE PUBLISHED
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4LYS
 | | Crystal Structure of BRD4(1) bound to Colchiceine | | 分子名称: | Bromodomain-containing protein 4, N-[(7S)-10-hydroxy-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide, SODIUM ION | | 著者 | Wohlwend, D, Gerhardt, S, Einsle, O. | | 登録日 | 2013-07-31 | | 公開日 | 2014-01-15 | | 最終更新日 | 2014-01-29 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading.
Angew.Chem.Int.Ed.Engl., 52, 2013
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5VMP
 | | Crystal Structure of Human KDM4 with Small Molecule Inhibitor QC5714 | | 分子名称: | 3-({[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl}amino)pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | | 著者 | Hosfield, D.J. | | 登録日 | 2017-04-28 | | 公開日 | 2017-09-27 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Design of KDM4 Inhibitors with Antiproliferative Effects in Cancer Models.
ACS Med Chem Lett, 8, 2017
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3H0E
 | | 3,4-Dihydropyrimido(1,2-a)indol-10(2H)-ones as Potent Non-Peptidic Inhibitors of Caspase-3 | | 分子名称: | (10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol, Caspase-3 | | 著者 | Xu, W. | | 登録日 | 2009-04-09 | | 公開日 | 2009-11-17 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (1.997 Å) | | 主引用文献 | 3,4-Dihydropyrimido(1,2-a)indol-10(2H)-ones as potent non-peptidic inhibitors of caspase-3
Bioorg.Med.Chem., 17, 2009
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5VOM
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3PNG
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((2-fluoro-2-(3-fluorophenyl)ethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[(2R)-2-fluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | 著者 | Li, H, Delker, S, Poulos, T.L. | | 登録日 | 2010-11-18 | | 公開日 | 2011-10-05 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Improved Synthesis of Chiral Pyrrolidine Inhibitors and Their Binding Properties to Neuronal Nitric Oxide Synthase.
J.Med.Chem., 54, 2011
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