5C20
 
 | | Crystal structure of EV71 3C Proteinase in complex with Compound 2 | | 分子名称: | 2-methylpropyl N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate, 3C proteinase | | 著者 | Zhang, L, Huang, G, Cai, Q, Zhao, C, Ren, H, Li, P, Li, N, Chen, S, Li, J, Lin, T. | | 登録日 | 2015-06-15 | | 公開日 | 2016-06-01 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Optimize the interactions at S4 with efficient inhibitors targeting 3C proteinase from enterovirus 71
J.Mol.Recognit., 29, 2016
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6DTR
 | | Apo T. maritima MalE3 | | 分子名称: | SULFATE ION, maltose-binding protein MalE3 | | 著者 | Cuneo, M.J, Shukla, S. | | 登録日 | 2018-06-18 | | 公開日 | 2018-09-19 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.301 Å) | | 主引用文献 | Differential Substrate Recognition by Maltose Binding Proteins Influenced by Structure and Dynamics.
Biochemistry, 57, 2018
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8T5L
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8T5K
 | | Crystal structure of STING CTD in complex with BDW-OH | | 分子名称: | Stimulator of interferon genes protein, {[(4S)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}acetic acid | | 著者 | Li, Y, Li, P, Sun, D. | | 登録日 | 2023-06-13 | | 公開日 | 2023-07-12 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Structural and Biological Evaluations of a Non-Nucleoside STING Agonist Specific for Human STING A230 Variants.
Biorxiv, 2023
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8U0G
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4HMN
 | | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with (4-(4-Chlorophenyl)piperazin-1-yl)(morpholino)methanone (24) | | 分子名称: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Turnbull, A.P, Flanagan, J.U, Atwell, G.J, Heinrich, D.M, Jamieson, S.M.F, Brooke, D.G, Silva, S, Rigoreau, L.J.M, Trivier, E, Soudy, C, Samlal, S.S, Owen, P.J, Schroeder, E, Raynham, T, Denny, W.A. | | 登録日 | 2012-10-18 | | 公開日 | 2013-11-13 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Morpholylureas are a new class of potent and selective inhibitors of the type 5 17-beta-hydroxysteroid dehydrogenase (AKR1C3).
Bioorg.Med.Chem., 22, 2014
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4EG6
 | | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1325 | | 分子名称: | 4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4-methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | | 登録日 | 2012-03-30 | | 公開日 | 2012-09-12 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.901 Å) | | 主引用文献 | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection.
Structure, 20, 2012
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4I40
 | | crystal structure of Staphylococcal inositol monophosphatase-1: 50mM LiCl inhibited complex | | 分子名称: | GLYCEROL, Inositol monophosphatase family protein, MAGNESIUM ION, ... | | 著者 | Dutta, A, Bhattacharyya, S, Dutta, D, Das, A.K. | | 登録日 | 2012-11-27 | | 公開日 | 2013-11-27 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structural elucidation of the binding site and mode of inhibition of Li(+) and Mg(2+) in inositol monophosphatase.
Febs J., 281, 2014
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5C1C
 | | Crystal Structure of the Pectin Methylesterase from Aspergillus niger in Deglycosylated Form | | 分子名称: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | 著者 | Jameson, G.B, Williams, M.A.K, Loo, T.S, Kent, L.M, Melton, L.D, Mercadante, D. | | 登録日 | 2015-06-13 | | 公開日 | 2015-07-01 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure and Properties of a Non-processive, Salt-requiring, and Acidophilic Pectin Methylesterase from Aspergillus niger Provide Insights into the Key Determinants of Processivity Control.
J.Biol.Chem., 291, 2016
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5C1X
 | | Crystal structure of EV71 3C Proteinase in complex with Compound VIII | | 分子名称: | (phenylmethyl) N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate, 3C proteinase | | 著者 | Zhang, L, Huang, G, Cai, Q, Zhao, C, Ren, H, Li, P, Li, N, Chen, S, Li, J, Lin, T. | | 登録日 | 2015-06-15 | | 公開日 | 2016-06-01 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Optimize the interactions at S4 with efficient inhibitors targeting 3C proteinase from enterovirus 71
J.Mol.Recognit., 29, 2016
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4DDD
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4I8Y
 | | Structure of the unliganded N254Y/H258Y mutant of the phosphatidylinositol-specific phospholipase C from S. aureus | | 分子名称: | 1-phosphatidylinositol phosphodiesterase, ACETATE ION, CHLORIDE ION | | 著者 | Goldstein, R.I, Cheng, J, Stec, B, Gershenson, A, Roberts, M.F. | | 登録日 | 2012-12-04 | | 公開日 | 2013-04-10 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | The cation-pi box is a specific phosphatidylcholine membrane targeting motif.
J.Biol.Chem., 288, 2013
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5CMX
 | | X-ray structure of the complex between human alpha thrombin and a duplex/quadruplex 31-mer DNA aptamer | | 分子名称: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, POTASSIUM ION, RE31, ... | | 著者 | Russo Krauss, I, Pica, A, Napolitano, V, Sica, F. | | 登録日 | 2015-07-17 | | 公開日 | 2016-01-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.98 Å) | | 主引用文献 | Different duplex/quadruplex junctions determine the properties of anti-thrombin aptamers with mixed folding.
Nucleic Acids Res., 44, 2016
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1FO6
 | | CRYSTAL STRUCTURE ANALYSIS OF N-CARBAMoYL-D-AMINO-ACID AMIDOHYDROLASE | | 分子名称: | N-CARBAMoYL-D-AMINO-ACID AMIDOHYDROLASE, XENON | | 著者 | Wang, W.-C, Hsu, W.-H, Chien, F.-T, Chen, C.-Y. | | 登録日 | 2000-08-25 | | 公開日 | 2001-08-29 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Crystal structure and site-directed mutagenesis studies of N-carbamoyl-D-amino-acid amidohydrolase from Agrobacterium radiobacter reveals a homotetramer and insight into a catalytic cleft.
J.Mol.Biol., 306, 2001
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5CK7
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4EG1
 | | Trypanosoma brucei methionyl-tRNA synthetase in complex with substrate Methionine | | 分子名称: | GLYCEROL, METHIONINE, Methionyl-tRNA synthetase, ... | | 著者 | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | | 登録日 | 2012-03-30 | | 公開日 | 2012-09-12 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection.
Structure, 20, 2012
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6YJ3
 | | Metala-Carborane di-propyl-sulfonamide | | 分子名称: | Carbonic anhydrase 2, Metala-Carborane di-propyl-sulfonamide, ZINC ION | | 著者 | Brynda, J, Rezacova, P, Pospisilova, K, Kugler, M. | | 登録日 | 2020-04-02 | | 公開日 | 2020-09-09 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Cobalt Bis(dicarbollide) Alkylsulfonamides: Potent and Highly Selective Inhibitors of Tumor Specific Carbonic Anhydrase IX.
Chempluschem, 86, 2021
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5D3P
 | | First bromodomain of BRD4 bound to inhibitor XD41 | | 分子名称: | 1-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)carbonyl]-N-methyl-1H-indole-6-sulfonamide, Bromodomain-containing protein 4, NICKEL (II) ION | | 著者 | Wohlwend, D, Huegle, M. | | 登録日 | 2015-08-06 | | 公開日 | 2016-01-20 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
J.Med.Chem., 59, 2016
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5D26
 | | First bromodomain of BRD4 bound to inhibitor XD28 | | 分子名称: | (R,R)-2,3-BUTANEDIOL, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | 著者 | Wohlwend, D, Huegle, M. | | 登録日 | 2015-08-05 | | 公開日 | 2016-01-20 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
J.Med.Chem., 59, 2016
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5D7P
 | | Crystal structure of human Sirt2 in complex with ADPR and EX-243 | | 分子名称: | (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carboxamide, DI(HYDROXYETHYL)ETHER, NAD-dependent protein deacetylase sirtuin-2, ... | | 著者 | Rumpf, T, Gerhardt, S, Einsle, O, Jung, M. | | 登録日 | 2015-08-14 | | 公開日 | 2015-12-02 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Seeding for sirtuins: microseed matrix seeding to obtain crystals of human Sirt3 and Sirt2 suitable for soaking.
Acta Crystallogr.,Sect.F, 71, 2015
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4ETU
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5A6J
 | | GH20C, Beta-hexosaminidase from Streptococcus pneumoniae | | 分子名称: | 1,2-ETHANEDIOL, N-ACETYL-BETA-D-GLUCOSAMINIDASE | | 著者 | Cid, M, Robb, C.S, Higgins, M.A, Boraston, A.B. | | 登録日 | 2015-06-26 | | 公開日 | 2015-09-23 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | A Second beta-Hexosaminidase Encoded in the Streptococcus pneumoniae Genome Provides an Expanded Biochemical Ability to Degrade Host Glycans.
J. Biol. Chem., 290, 2015
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4FA3
 | | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with (R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid (86) | | 分子名称: | (3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, ACETATE ION, ... | | 著者 | Turnbull, A.P, Jamieson, S.M.F, Brooke, D.G, Heinrich, D, Atwell, G.J, Silva, S, Hamilton, E.J, Rigoreau, L.J.M, Trivier, E, Soudy, C, Samlal, S.S, Owen, P.J, Schroeder, E, Raynham, T, Flanagan, J.U, Denny, W.A. | | 登録日 | 2012-05-21 | | 公開日 | 2012-10-10 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids; a New Class of Highly Potent and Selective Inhibitors of the Type 5 17-beta-hydroxysteroid Dehydrogenase AKR1C3
J.Med.Chem., 55, 2012
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5A8Z
 | | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile, Neutrophil elastase, ... | | 著者 | von Nussbaum, F, Li, V.M, Meibom, D, Anlauf, S, Bechem, M, Delbeck, M, Gerisch, M, Harrenga, A, Karthaus, D, Lang, D, Lustig, K, Mittendorf, J, Schaefer, M, Schaefer, S, Schamberger, J. | | 登録日 | 2015-07-17 | | 公開日 | 2016-08-03 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: in vivo Efficacy of the Polar Pyrimidopyridazine BAY-8040 in a Pulmonary Arterial Hypertension Rat Model.
ChemMedChem, 11, 2016
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4GYN
 | | The E142L mutant of the amidase from Geobacillus pallidus | | 分子名称: | Aliphatic amidase, CHLORIDE ION | | 著者 | Weber, B.W, Sewell, B.T, Kimani, S.W, Varsani, A, Cowan, D.A, Hunter, R. | | 登録日 | 2012-09-05 | | 公開日 | 2013-08-21 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | The mechanism of the amidases: mutating the glutamate adjacent to the catalytic triad inactivates the enzyme due to substrate mispositioning.
J.Biol.Chem., 288, 2013
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