5WM3
 
 | | Crystal Structure of CahJ in Complex with Salicyl Adenylate | | 分子名称: | 9-(5-O-{(S)-hydroxy[(2-hydroxybenzene-1-carbonyl)oxy]phosphoryl}-alpha-L-lyxofuranosyl)-9H-purin-6-amine, ACETATE ION, GLYCEROL, ... | | 著者 | Sikkema, A.P, Smith, J.L. | | 登録日 | 2017-07-28 | | 公開日 | 2018-05-23 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.679 Å) | | 主引用文献 | A Defined and Flexible Pocket Explains Aryl Substrate Promiscuity of the Cahuitamycin Starter Unit-Activating Enzyme CahJ.
Chembiochem, 19, 2018
|
|
7XNN
 | | human KCNQ1-CaM-ML277-PIP2 complex in state B | | 分子名称: | (2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylbenzene-1-sulfonyl)piperidine-2-carboxamide, Calmodulin-3, POTASSIUM ION, ... | | 著者 | Ma, D, Guo, J. | | 登録日 | 2022-04-29 | | 公開日 | 2022-12-14 | | 最終更新日 | 2024-07-03 | | 実験手法 | ELECTRON MICROSCOPY (2.5 Å) | | 主引用文献 | Structural mechanisms for the activation of human cardiac KCNQ1 channel by electro-mechanical coupling enhancers.
Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
5Z1R
 | | Crystal Structure Analysis of the BRD4 | | 分子名称: | 1,2-ETHANEDIOL, 5-bromo-N-(2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide, Bromodomain-containing protein 4, ... | | 著者 | Xu, Y, Zhang, Y, Xiang, Q, Song, M, Wang, C. | | 登録日 | 2017-12-28 | | 公開日 | 2019-01-02 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer.
Acs Med.Chem.Lett., 9, 2018
|
|
7FH7
 | | Friedel-Crafts alkylation enzyme CylK mutant Y37F | | 分子名称: | 5-[(2S,7R)-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol, CALCIUM ION, CHLORIDE ION, ... | | 著者 | Wang, H.Q, Wei, Z, Xiang, Z. | | 登録日 | 2021-07-29 | | 公開日 | 2022-02-16 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Structural Basis for the Friedel-Crafts Alkylation in Cylindrocyclophane Biosynthesis
ACS Catal., 12, 2022
|
|
7FH8
 | | Friedel-Crafts alkylation enzyme CylK mutant H391A | | 分子名称: | 2-[(5S,10S)-11-[3,5-bis(oxidanyl)phenyl]-10-methyl-undecan-5-yl]-5-[(2S,7R)-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol, CALCIUM ION, CHLORIDE ION, ... | | 著者 | Wang, H.Q, Wei, Z, Xiang, Z. | | 登録日 | 2021-07-29 | | 公開日 | 2022-02-16 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | | 主引用文献 | Structural Basis for the Friedel-Crafts Alkylation in Cylindrocyclophane Biosynthesis
ACS Catal., 12, 2022
|
|
5YVE
 | |
5Z1T
 | | Crystal Structure Analysis of the BRD4(1) | | 分子名称: | 1,2-ETHANEDIOL, 5-bromo-N-(6-hydroxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide, Bromodomain-containing protein 4, ... | | 著者 | Xu, Y, Zhang, Y, Xiang, Q, Song, M, Wang, C. | | 登録日 | 2017-12-28 | | 公開日 | 2019-01-02 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer.
Acs Med.Chem.Lett., 9, 2018
|
|
7FK1
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P04A06 from the F2X-Universal Library | | 分子名称: | (3R)-3-(4-chlorobenzene-1-sulfonyl)butanoic acid, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | 著者 | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | | 登録日 | 2022-08-26 | | 公開日 | 2022-11-02 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
J.Med.Chem., 65, 2022
|
|
7FLM
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P05F01 from the F2X-Universal Library | | 分子名称: | A1 cistron-splicing factor AAR2, N-ethyl-2-methoxybenzene-1-sulfonamide, Pre-mRNA-splicing factor 8 | | 著者 | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | | 登録日 | 2022-08-26 | | 公開日 | 2022-11-02 | | 最終更新日 | 2022-11-30 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
J.Med.Chem., 65, 2022
|
|
7FME
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P06C01 from the F2X-Universal Library | | 分子名称: | 4-bromo-1-(2-methoxyethoxy)-2-nitrobenzene, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | 著者 | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | | 登録日 | 2022-08-26 | | 公開日 | 2022-11-02 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
J.Med.Chem., 65, 2022
|
|
7FQY
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000278a | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, ~{N}1-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine | | 著者 | Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A. | | 登録日 | 2022-10-19 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | | 主引用文献 | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
|
|
7FSA
 | | Structure of liver pyruvate kinase in complex with allosteric modulator 24 | | 分子名称: | (1M)-6-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl][1,1'-biphenyl]-3,3',4,4'-tetrol, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | | 著者 | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | | 登録日 | 2022-12-18 | | 公開日 | 2023-04-12 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.909 Å) | | 主引用文献 | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Eur.J.Med.Chem., 250, 2023
|
|
7FS1
 | | Structure of liver pyruvate kinase in complex with allosteric modulator 11 | | 分子名称: | (1P)-N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3',4,4',5-tetrahydroxy[1,1'-biphenyl]-2-sulfonamide, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | | 著者 | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | | 登録日 | 2022-12-18 | | 公開日 | 2023-04-12 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.863 Å) | | 主引用文献 | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Eur.J.Med.Chem., 250, 2023
|
|
7FS3
 | | Structure of liver pyruvate kinase in complex with allosteric modulator 15 | | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-4,4',5-trihydroxy[1,1'-biphenyl]-2-sulfonamide, ... | | 著者 | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | | 登録日 | 2022-12-18 | | 公開日 | 2023-04-12 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.655 Å) | | 主引用文献 | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Eur.J.Med.Chem., 250, 2023
|
|
7FRV
 | | Structure of liver pyruvate kinase in complex with allosteric modulator 3 | | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4,4'-sulfonyldi(benzene-1,2-diol), MAGNESIUM ION, ... | | 著者 | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | | 登録日 | 2022-12-18 | | 公開日 | 2023-04-12 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.004 Å) | | 主引用文献 | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Eur.J.Med.Chem., 250, 2023
|
|
7FS5
 | | Structure of liver pyruvate kinase in complex with allosteric modulator 17 | | 分子名称: | (10aP)-6-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | | 著者 | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | | 登録日 | 2022-12-18 | | 公開日 | 2023-04-12 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.182 Å) | | 主引用文献 | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Eur.J.Med.Chem., 250, 2023
|
|
7FS6
 | | Structure of liver pyruvate kinase in complex with allosteric modulator 18 | | 分子名称: | (10aM)-6-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | | 著者 | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | | 登録日 | 2022-12-18 | | 公開日 | 2023-04-12 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.241 Å) | | 主引用文献 | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Eur.J.Med.Chem., 250, 2023
|
|
7FSB
 | | Structure of liver pyruvate kinase in complex with allosteric modulator 41 | | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3,4-dihydroxybenzene-1-sulfonamide, ... | | 著者 | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | | 登録日 | 2022-12-18 | | 公開日 | 2023-04-12 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.495 Å) | | 主引用文献 | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Eur.J.Med.Chem., 250, 2023
|
|
7FS4
 | | Structure of liver pyruvate kinase in complex with allosteric modulator 16 | | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4,4',5-trihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide, MAGNESIUM ION, ... | | 著者 | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | | 登録日 | 2022-12-18 | | 公開日 | 2023-04-12 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | | 主引用文献 | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Eur.J.Med.Chem., 250, 2023
|
|
7FS2
 | | Structure of liver pyruvate kinase in complex with allosteric modulator 13 | | 分子名称: | (1P)-3',4,4',5-tetrahydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | | 著者 | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | | 登録日 | 2022-12-18 | | 公開日 | 2023-04-12 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.374 Å) | | 主引用文献 | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Eur.J.Med.Chem., 250, 2023
|
|
7FZZ
 | | Crystal Structure of human FABP4 in complex with 3-[(2,4-dichloro-5-methylphenyl)sulfonylamino]thiophene-2-carboxamide | | 分子名称: | 3-[(2,4-dichloro-5-methylbenzene-1-sulfonyl)amino]thiophene-2-carboxamide, FORMIC ACID, Fatty acid-binding protein, ... | | 著者 | Ehler, A, Benz, J, Obst, U, Rudolph, M.G. | | 登録日 | 2023-04-27 | | 公開日 | 2023-06-14 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | Crystal Structure of a human FABP4 complex
To be published
|
|
5R54
 | | PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13582a | | 分子名称: | 4-(benzimidazol-1-ylmethyl)benzenecarbonitrile, DIMETHYL SULFOXIDE, Uridine diphosphate glucose pyrophosphatase NUDT22 | | 著者 | Diaz-Saez, L, Talon, R, Krojer, T, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Huber, K.V.M. | | 登録日 | 2020-02-28 | | 公開日 | 2020-07-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
|
|
5RME
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z26333434 | | 分子名称: | 4-(benzimidazol-1-ylmethyl)benzenecarbonitrile, Helicase, PHOSPHATE ION, ... | | 著者 | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | 登録日 | 2020-09-16 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | | 主引用文献 | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
|
|
5RC7
 | | PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library F11a | | 分子名称: | 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE, ACETATE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | 登録日 | 2020-03-24 | | 公開日 | 2020-06-03 | | 最終更新日 | 2020-06-17 | | 実験手法 | X-RAY DIFFRACTION (0.97 Å) | | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
|
|
5TZD
 | | Structure of the WT S. venezulae BldD-(CTD-c-di-GMP)2 assembly intermediate | | 分子名称: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), DNA-binding protein | | 著者 | Schumacher, M. | | 登録日 | 2016-11-21 | | 公開日 | 2017-04-19 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.749 Å) | | 主引用文献 | The Streptomyces master regulator BldD binds c-di-GMP sequentially to create a functional BldD2-(c-di-GMP)4 complex.
Nucleic Acids Res., 45, 2017
|
|
