5U0E
 
 | | Identification of a New Zinc Binding Chemotype by Fragment Screening | | 分子名称: | (5R)-5-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one, 1,2-ETHANEDIOL, Carbonic anhydrase 2, ... | | 著者 | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | | 登録日 | 2016-11-23 | | 公開日 | 2017-08-30 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | | 主引用文献 | Identification of a New Zinc Binding Chemotype by Fragment Screening.
J. Med. Chem., 60, 2017
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6KXE
 | | The ishigamide ketosynthase/chain length factor | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, Ketosynthase, ... | | 著者 | Du, D, Katsuyama, Y, Horiuchi, M, Fushinobu, S, Chen, A, Davis, T, Burkart, M, Ohnishi, Y. | | 登録日 | 2019-09-10 | | 公開日 | 2020-05-06 | | 最終更新日 | 2025-04-09 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | Structural basis for selectivity in a highly reducing type II polyketide synthase.
Nat.Chem.Biol., 16, 2020
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3PKW
 | | Crystal Structure of Toxoflavin Lyase (TflA) bound to Mn(II) | | 分子名称: | MANGANESE (II) ION, Toxoflavin lyase (TflA) | | 著者 | Fenwick, M.K, Philmus, B, Begley, T.P, Ealick, S.E. | | 登録日 | 2010-11-12 | | 公開日 | 2011-01-12 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Toxoflavin lyase requires a novel 1-his-2-carboxylate facial triad .
Biochemistry, 50, 2011
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5ZXB
 | | Crystal structure of ACK1 with compound 10d | | 分子名称: | Activated CDC42 kinase 1, N-{3-[7-{[6-(4-acetylpiperazin-1-yl)pyridin-3-yl]amino}-1-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3(2H)-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide | | 著者 | Hong, E.M, Kim, H.L, Sim, T.B. | | 登録日 | 2018-05-18 | | 公開日 | 2018-09-26 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.198 Å) | | 主引用文献 | First SAR Study for Overriding NRAS Mutant Driven Acute Myeloid Leukemia.
J. Med. Chem., 61, 2018
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5D0T
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6TIG
 | | Structure of the N terminal domain of Bc2L-C lectin (1-131) in complex with Globo H (H-type 3) antigen | | 分子名称: | Lectin, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose-(1-3)-alpha-D-galactopyranose, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose-(1-3)-alpha-D-galactopyranose-(1-4)-beta-D-galactopyranose | | 著者 | Varrot, A, Bermeo, R. | | 登録日 | 2019-11-22 | | 公開日 | 2020-01-22 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | BC2L-C N-Terminal Lectin Domain Complexed with Histo Blood Group Oligosaccharides Provides New Structural Information.
Molecules, 25, 2020
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9D5S
 | | Apo ACE full dimer 3 prepared by chameleon | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, ... | | 著者 | Mancl, J.M, Tang, W.J. | | 登録日 | 2024-08-14 | | 公開日 | 2025-06-18 | | 最終更新日 | 2025-10-08 | | 実験手法 | ELECTRON MICROSCOPY (2.99 Å) | | 主引用文献 | Dimerization and dynamics of human angiotensin-I converting enzyme revealed by cryo-EM and MD simulations.
Elife, 14, 2025
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5TXZ
 | | DNA Polymerase Mu Reactant Complex, 100mM Mg2+ (15 min) | | 分子名称: | 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | 著者 | Jamsen, J.A, Wilson, S.H. | | 登録日 | 2016-11-17 | | 公開日 | 2017-08-30 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.651 Å) | | 主引用文献 | Time-lapse crystallography snapshots of a double-strand break repair polymerase in action.
Nat Commun, 8, 2017
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4M19
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6A3C
 | | MVM NES mutant Nm12 in complex with CRM1-Ran-RanBP1 | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, Exportin-1, ... | | 著者 | Sun, Q, Li, Y. | | 登録日 | 2018-06-15 | | 公開日 | 2019-06-19 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Cancer Therapy with Nanoparticle-Medicated Intracellular Expression of Peptide CRM1-Inhibitor.
Int J Nanomedicine, 16, 2021
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6KTZ
 | | The complex structure of EanB/C412S with hercynine | | 分子名称: | 1,2-ETHANEDIOL, BROMIDE ION, CHLORIDE ION, ... | | 著者 | Wu, L, Liu, P.H, Zhou, J.H. | | 登録日 | 2019-08-29 | | 公開日 | 2020-08-26 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Single-Step Replacement of an Unreactive C-H Bond by a C-S Bond Using Polysulfide as the Direct Sulfur Source in the Anaerobic Ergothioneine Biosynthesis
Acs Catalysis, 10, 2020
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3PHC
 | | Crystal Structure of Plasmodium falciparum purine nucleoside phosphorylase in complex with DADMe-ImmG | | 分子名称: | 2-amino-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one, PHOSPHATE ION, POTASSIUM ION, ... | | 著者 | Ho, M, Edwards, A.A, Almo, S.C, Schramm, V.L. | | 登録日 | 2010-11-03 | | 公開日 | 2011-11-09 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Crystal Structure of Plasmodium falciparum purine nucleoside phosphorylase in complex with DADMe-ImmG
To be Published
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5QHI
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000271a | | 分子名称: | 1,2-ETHANEDIOL, IODIDE ION, Protein FAM83B, ... | | 著者 | Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N. | | 登録日 | 2018-05-18 | | 公開日 | 2018-12-19 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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6A5X
 | | FXR-LBD with HNC180 and SRC1 | | 分子名称: | 2-[(1R,5S)-9-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid, Bile acid receptor, Nuclear receptor coactivator 1, ... | | 著者 | Wang, N, Liu, J. | | 登録日 | 2018-06-25 | | 公開日 | 2018-10-10 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Ligand binding and heterodimerization with retinoid X receptor alpha (RXR alpha ) induce farnesoid X receptor (FXR) conformational changes affecting coactivator binding
J. Biol. Chem., 293, 2018
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5D0C
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GLYCEROL, ... | | 著者 | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | | 登録日 | 2015-08-03 | | 公開日 | 2016-01-13 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
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3IID
 | | Crystal structure of the macro domain of human histone macroH2A1.1 in complex with ADP-ribose (form A) | | 分子名称: | ADENOSINE-5-DIPHOSPHORIBOSE, Core histone macro-H2A.1, Isoform 1, ... | | 著者 | Hothorn, M, Bortfeld, M, Ladurner, A.G, Scheffzek, K. | | 登録日 | 2009-07-31 | | 公開日 | 2009-08-18 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | A macrodomain-containing histone rearranges chromatin upon sensing PARP1 activation.
Nat.Struct.Mol.Biol., 16, 2009
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6A5Z
 | | Crystal structure of human FXR/RXR-LBD heterodimer bound to HNC180 and 9cRA and SRC1 | | 分子名称: | (9cis)-retinoic acid, 2-[(1R,5S)-9-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid, Bile acid receptor, ... | | 著者 | Wang, N, Liu, J. | | 登録日 | 2018-06-25 | | 公開日 | 2018-10-10 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.95 Å) | | 主引用文献 | Ligand binding and heterodimerization with retinoid X receptor alpha (RXR alpha ) induce farnesoid X receptor (FXR) conformational changes affecting coactivator binding
J. Biol. Chem., 293, 2018
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5QCA
 | | Crystal structure of human Cathepsin-S with bound ligand | | 分子名称: | 1-{4-[(2-chloro-5-{1-[3-(4-cyclopropylpiperazin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}-N-[(4-chlorophenyl)methyl]methanamine, Cathepsin S, SULFATE ION | | 著者 | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | | 登録日 | 2017-08-04 | | 公開日 | 2017-12-20 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | | 主引用文献 | Crystal structure of human Cathepsin-S with bound ligand
To be published
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3LVP
 | | Crystal structure of bisphosphorylated IGF1-R Kinase domain (2P) in complex with a bis-azaindole inhibitor | | 分子名称: | 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methyl-1H-pyrrolo[3,2-b]pyridine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Insulin-like growth factor 1 receptor, ... | | 著者 | Maignan, S, Marquette, J.P, Guilloteau, J.P. | | 登録日 | 2010-02-22 | | 公開日 | 2010-07-21 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Design of Potent IGF1-R Inhibitors Related to Bis-azaindoles
Chem.Biol.Drug Des., 76, 2010
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9D55
 | | Apo ACE full dimer 2 prepared by chameleon | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, ... | | 著者 | Mancl, J.M, Tang, W.J. | | 登録日 | 2024-08-13 | | 公開日 | 2025-06-18 | | 最終更新日 | 2025-10-08 | | 実験手法 | ELECTRON MICROSCOPY (3.15 Å) | | 主引用文献 | Dimerization and dynamics of human angiotensin-I converting enzyme revealed by cryo-EM and MD simulations.
Elife, 14, 2025
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3PY0
 | | CDK2 in complex with inhibitor SU9516 | | 分子名称: | (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2(3H)-ONE, 1,2-ETHANEDIOL, Cell division protein kinase 2, ... | | 著者 | Betzi, S, Alam, R, Schonbrunn, E. | | 登録日 | 2010-12-10 | | 公開日 | 2011-02-16 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Discovery of a Potential Allosteric Ligand Binding Site in CDK2.
Acs Chem.Biol., 6, 2011
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5D41
 | | EGFR kinase domain in complex with mutant selective allosteric inhibitor | | 分子名称: | (2R)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ... | | 著者 | Yun, C.-H, Park, E, Eck, M.J. | | 登録日 | 2015-08-07 | | 公開日 | 2016-06-08 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | Overcoming EGFR(T790M) and EGFR(C797S) resistance with mutant-selective allosteric inhibitors.
Nature, 534, 2016
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1VZ2
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3LWU
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2WJK
 | | Bacteriorhodopsin mutant E204D | | 分子名称: | 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, RETINAL | | 著者 | Potschies, M, Hofmann, E, Gerwert, K. | | 登録日 | 2009-05-27 | | 公開日 | 2010-08-25 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Directional proton transfer in membrane proteins achieved through protonated protein-bound water molecules: a proton diode.
Angew. Chem. Int. Ed. Engl., 49, 2010
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