3ZVU
 
 | | Structure of the PYR1 His60Pro mutant in complex with the HAB1 phosphatase and Abscisic acid | | 分子名称: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, ABSCISIC ACID RECEPTOR PYR1, MANGANESE (II) ION, ... | | 著者 | Betz, K, Dupeux, F, Santiago, J, Rodriguez, P.L, Marquez, J.A. | | 登録日 | 2011-07-27 | | 公開日 | 2012-06-13 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | A Thermodynamic Switch Modulates Abscisic Acid Receptor Sensitivity.
Embo J., 30, 2011
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3ZSR
 | | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | | 分子名称: | (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | | 著者 | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | | 登録日 | 2011-06-30 | | 公開日 | 2012-07-11 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
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4PI3
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3B2S
 | | Crystal Structure of F. graminearum TRI101 complexed with Coenzyme A and Deoxynivalenol | | 分子名称: | (3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, COENZYME A, ... | | 著者 | Garvey, G.S, Rayment, I. | | 登録日 | 2007-10-19 | | 公開日 | 2007-12-11 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Structural and Functional Characterization of the TRI101 Trichothecene 3-O-Acetyltransferase from Fusarium sporotrichioides and Fusarium graminearum: KINETIC INSIGHTS TO COMBATING FUSARIUM HEAD BLIGHT
J.Biol.Chem., 283, 2008
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4RN2
 | | 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-7,10,14,17,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione, Histone deacetylase 8, POTASSIUM ION, ... | | 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 (2.39 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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6YZ0
 | | Full length Open-form Sodium Channel NavMs F208L in complex with Cannabidiol (CBD) | | 分子名称: | 2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol, DODECAETHYLENE GLYCOL, HEGA-10, ... | | 著者 | Sula, A, Sait, L.G, Hollingworth, D, Wallace, B.A. | | 登録日 | 2020-05-06 | | 公開日 | 2020-11-11 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Cannabidiol interactions with voltage-gated sodium channels.
Elife, 9, 2020
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6WYV
 | | E. coli 50S ribosome bound to compounds 47 and VS1 | | 分子名称: | (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione, 23S ribosomal RNA, 50S ribosomal protein L13, ... | | 著者 | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | 登録日 | 2020-05-13 | | 公開日 | 2020-06-17 | | 最終更新日 | 2024-07-10 | | 実験手法 | ELECTRON MICROSCOPY (2.75 Å) | | 主引用文献 | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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4A9N
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopropyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide | | 分子名称: | 1,2-ETHANEDIOL, BROMODOMAIN CONTAINING 2, DIMETHYL SULFOXIDE, ... | | 著者 | Chung, C, Bamborough, P. | | 登録日 | 2011-11-26 | | 公開日 | 2012-02-08 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
J.Med.Chem., 55, 2012
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3BLO
 | | TGT mutant in complex with queuine | | 分子名称: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Tidten, N, Heine, A, Reuter, K, Klebe, G. | | 登録日 | 2007-12-11 | | 公開日 | 2008-12-16 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor
Plos One, 8, 2013
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4QO8
 | | Lactate Dehydrogenase A in complex with substituted 3-Hydroxy-2-mercaptocyclohex-2-enone compound 104 | | 分子名称: | (5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | 著者 | Eigenbrot, C, Ultsch, M. | | 登録日 | 2014-06-19 | | 公開日 | 2014-07-16 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.001 Å) | | 主引用文献 | Identification of substituted 3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 24, 2014
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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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6Z1Z
 | | Structure of the anti-CD9 nanobody 4C8 | | 分子名称: | Nanobody 4C8 | | 著者 | Neviani, N, Oosterheert, W, Pearce, N.M, Lutz, M, Kroon-Batenburg, L.M.J, Gros, P. | | 登録日 | 2020-05-14 | | 公開日 | 2020-09-23 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Implications for tetraspanin-enriched microdomain assembly based on structures of CD9 with EWI-F.
Life Sci Alliance, 3, 2020
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5C81
 | | ZHD-Intermediate complex after ZHD crystal soaking in ZEN for 12min | | 分子名称: | (1E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one, FORMIC ACID, GLYCEROL, ... | | 著者 | Hu, X.-J, Qi, Q, Yang, W.-J. | | 登録日 | 2015-06-25 | | 公開日 | 2016-06-29 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | A Case Study of Lactonase ZHD
To Be Published
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4RLW
 | | Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from Mycobacterium tuberculosis complexed with Butein | | 分子名称: | (2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one, (3R)-hydroxyacyl-ACP dehydratase subunit HadA, (3R)-hydroxyacyl-ACP dehydratase subunit HadB, ... | | 著者 | Li, J, Dong, Y, Rao, Z.H. | | 登録日 | 2014-10-18 | | 公開日 | 2015-10-21 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.196 Å) | | 主引用文献 | Molecular basis for the inhibition of beta-hydroxyacyl-ACP dehydratase HadAB complex from Mycobacterium tuberculosis by flavonoid inhibitors.
Protein Cell, 6, 2015
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3WD4
 | | Serratia marcescens Chitinase B complexed with azide inhibitor and quinoline compound | | 分子名称: | (E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine, Chitinase B, GLYCEROL, ... | | 著者 | Hirose, T, Maita, N, Gouda, H, Koseki, J, Yamamoto, T, Sugawara, A, Nakano, H, Hirono, S, Shiomi, K, Watanabe, T, Taniguchi, H, Sharpless, K.B, Omura, S, Sunazuka, T. | | 登録日 | 2013-06-06 | | 公開日 | 2013-09-18 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Observation of the controlled assembly of preclick components in the in situ click chemistry generation of a chitinase inhibitor
Proc.Natl.Acad.Sci.USA, 110, 2013
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5CH7
 | | Crystal structure of the perchlorate reductase PcrAB - Phe164 gate switch intermediate - from Azospira suillum PS | | 分子名称: | 1,2-ETHANEDIOL, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, ACETATE ION, ... | | 著者 | Tsai, C.-L, Tainer, J.A. | | 登録日 | 2015-07-10 | | 公開日 | 2016-03-09 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Perchlorate Reductase Is Distinguished by Active Site Aromatic Gate Residues.
J.Biol.Chem., 291, 2016
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5C71
 | | The structure of Aspergillus oryzae a-glucuronidase complexed with glycyrrhetinic acid monoglucuronide | | 分子名称: | (3BETA,5BETA,14BETA)-3-HYDROXY-11-OXOOLEAN-12-EN-29-OIC ACID, Glucuronidase, alpha-D-glucopyranuronic acid | | 著者 | Sun, H.L, Lv, B, Huang, S, Li, C, Jiang, T. | | 登録日 | 2015-06-24 | | 公開日 | 2016-06-29 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.62 Å) | | 主引用文献 | Structure-guided engineering of the substrate specificity of a fungal beta-glucuronidase toward triterpenoid saponins.
J.Biol.Chem., 293, 2018
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6CBY
 | | Crystal structure of human SET and MYND Domain Containing protein 2 with MTF9975 | | 分子名称: | N-lysine methyltransferase SMYD2, ZINC ION, [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone | | 著者 | ZENG, H, DONG, A, Hutchinson, A, Seitova, A, TATLOCK, J, KUMPF, R, OWEN, A, TAYLOR, A, Casimiro-Garcia, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | 登録日 | 2018-02-05 | | 公開日 | 2018-03-14 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Selective, Small-Molecule Co-Factor Binding Site Inhibition of a Su(var)3-9, Enhancer of Zeste, Trithorax Domain Containing Lysine Methyltransferase.
J.Med.Chem., 62, 2019
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5CHC
 | | Crystal structure of the perchlorate reductase PcrAB - substrate analog SeO3 bound - from Azospira suillum PS | | 分子名称: | 1,2-ETHANEDIOL, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, BISELENITE ION, ... | | 著者 | Tsai, C.-L, Tainer, J.A. | | 登録日 | 2015-07-10 | | 公開日 | 2016-03-09 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | | 主引用文献 | Perchlorate Reductase Is Distinguished by Active Site Aromatic Gate Residues.
J.Biol.Chem., 291, 2016
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6WFH
 | | Streptomyces coelicolor methylmalonyl-CoA epimerase substrate complex | | 分子名称: | (3S,5R,9R,19E)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,19-tetrahydroxy-8,8,20-trimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicos-19-en-21-oic acid 3,5-dioxide (non-preferred name), CHLORIDE ION, COBALT (II) ION, ... | | 著者 | Stunkard, L.M, Benjamin, A.B, Bower, J.B, Huth, T.J, Lohman, J.R. | | 登録日 | 2020-04-03 | | 公開日 | 2020-07-08 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | Substrate Enolate Intermediate and Mimic Captured in the Active Site of Streptomyces coelicolor Methylmalonyl-CoA Epimerase.
Chembiochem, 23, 2022
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3B03
 | | Crystal structure of Sulfolobus shibatae isopentenyl diphosphate isomerase in complex with vIPP. | | 分子名称: | 1-deoxy-1-[(4aR)-4a-[(2Z)-2-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)but-2-en-1-yl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol, Isopentenyl-diphosphate delta-isomerase, MAGNESIUM ION | | 著者 | Unno, H, Nagai, T, Hemmi, H. | | 登録日 | 2011-06-03 | | 公開日 | 2011-11-02 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Covalent modification of reduced flavin mononucleotide in type-2 isopentenyl diphosphate isomerase by active-site-directed inhibitors.
Proc.Natl.Acad.Sci.USA, 108, 2011
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6YZ4
 | | Crystal structure of MKK7 (MAP2K7) with ibrutinib bound at allosteric site | | 分子名称: | 1,2-ETHANEDIOL, 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, DIMETHYL SULFOXIDE, ... | | 著者 | Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-05-06 | | 公開日 | 2020-08-12 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Cell Chem Biol, 27, 2020
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6CQ9
 | | K2P2.1(TREK-1):ML402 complex | | 分子名称: | CADMIUM ION, HEXADECANE, N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE, ... | | 著者 | Lolicato, M, Minor, D.L. | | 登録日 | 2018-03-14 | | 公開日 | 2018-04-11 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | K2P2.1 (TREK-1)-activator complexes reveal a cryptic selectivity filter binding site.
Nature, 547, 2017
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6CBX
 | | Crystal structure of human SET and MYND Domain Containing protein 2 with MTF1497 | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, N-lysine methyltransferase SMYD2, ... | | 著者 | ZENG, H, DONG, A, Hutchinson, A, Seitova, A, TATLOCK, J, KUMPF, R, OWEN, A, TAYLOR, A, Casimiro-Garcia, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | 登録日 | 2018-02-05 | | 公開日 | 2018-03-14 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Crystal structure of human SET and MYND Domain Containing protein 2 with MTF1497
to be published
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3UWM
 | | Ec_IspH in complex with 4-oxobutyl diphosphate (1302) | | 分子名称: | (3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate, 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, 4-oxobutyl trihydrogen diphosphate, ... | | 著者 | Span, I, Wang, K, Wang, W, Zhang, Y, Bacher, A, Eisenreich, W, Schulz, C, Oldfield, E, Groll, M. | | 登録日 | 2011-12-02 | | 公開日 | 2012-09-05 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Discovery of acetylene hydratase activity of the iron-sulphur protein IspH.
Nat Commun, 3, 2012
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