6JT4
 
 | | Crystal Structure of BACE1 in complex with N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Anan, K, Iso, Y, Oguma, T, Nakahara, K, Suzuki, S, Yamamoto, T, Matsuoka, E, Ito, H, Sakaguchi, G, Ando, S, Morimoto, K, Kanegawa, N, Kido, Y, Kawachi, T, Fukushima, T, Teisman, A, Urmaliya, V, Dhuyvetter, D, Borghys, H, Austin, N, Bergh, A.V.D, Verboven, P, Bischoff, F, Gijsen, H.J.M, Yamano, Y, Kusakabe, K.I. | | Deposit date: | 2019-04-08 | | Release date: | 2020-01-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Trifluoromethyl Dihydrothiazine-Based beta-Secretase (BACE1) Inhibitors with Robust Central beta-Amyloid Reduction and Minimal Covalent Binding Burden.
Chemmedchem, 14, 2019
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8IE6
 | | Crystal structure of DAPK1 in complex with pinostilbene | | Descriptor: | 3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxy-phenol, Death-associated protein kinase 1, SULFATE ION | | Authors: | Yokoyama, T. | | Deposit date: | 2023-02-15 | | Release date: | 2023-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.701 Å) | | Cite: | Characterization of the molecular interactions between resveratrol derivatives and death-associated protein kinase 1.
Febs J., 290, 2023
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8IE5
 | | Crystal structure of DAPK1 in complex with oxyresveratrol | | Descriptor: | Death-associated protein kinase 1, SULFATE ION, trans-oxyresveratrol | | Authors: | Yokoyama, T. | | Deposit date: | 2023-02-15 | | Release date: | 2023-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.803 Å) | | Cite: | Characterization of the molecular interactions between resveratrol derivatives and death-associated protein kinase 1.
Febs J., 290, 2023
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8IE8
 | | Crystal structure of DAPK1 in complex with isorhapontigenin | | Descriptor: | 5-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]benzene-1,3-diol, Death-associated protein kinase 1, SULFATE ION | | Authors: | Yokoyama, T. | | Deposit date: | 2023-02-15 | | Release date: | 2023-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Characterization of the molecular interactions between resveratrol derivatives and death-associated protein kinase 1.
Febs J., 290, 2023
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8IE7
 | | Crystal structure of DAPK1 in complex with pterostilbene | | Descriptor: | Death-associated protein kinase 1, Pterostilbene, SULFATE ION | | Authors: | Yokoyama, T. | | Deposit date: | 2023-02-15 | | Release date: | 2023-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.849 Å) | | Cite: | Characterization of the molecular interactions between resveratrol derivatives and death-associated protein kinase 1.
Febs J., 290, 2023
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8IG1
 | | Crystal structure of wild-type transthyretin in complex with rafoxanide | | Descriptor: | SODIUM ION, Transthyretin, ~{N}-[3-chloranyl-4-(4-chloranylphenoxy)phenyl]-3,5-bis(iodanyl)-2-oxidanyl-benzamide | | Authors: | Yokoyama, T. | | Deposit date: | 2023-02-20 | | Release date: | 2023-08-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.451 Å) | | Cite: | Rafoxanide, a salicylanilide anthelmintic, interacts with human plasma protein transthyretin.
Febs J., 290, 2023
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4QCD
 | | Neutron crystal structure of phycocyanobilin:ferredoxin oxidoreductase in complex with biliverdin IXalpha at room temperature. | | Descriptor: | BILIVERDINE IX ALPHA, Phycocyanobilin:ferredoxin oxidoreductase, trideuteriooxidanium | | Authors: | Unno, M, Ishikawa-Suto, K, Ishihara, M, Hagiwara, Y, Sugishima, M, Wada, K, Fukuyama, K. | | Deposit date: | 2014-05-10 | | Release date: | 2015-04-29 | | Last modified: | 2024-03-20 | | Method: | NEUTRON DIFFRACTION (1.932 Å), X-RAY DIFFRACTION | | Cite: | Insights into the Proton Transfer Mechanism of a Bilin Reductase PcyA Following Neutron Crystallography.
J. Am. Chem. Soc., 137, 2015
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8W6X
 | | Neutron structure of [NiFe]-hydrogenase from D. vulgaris Miyazaki F in its oxidized state | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, FE3-S4 CLUSTER, ... | | Authors: | Hiromoto, T, Tamada, T. | | Deposit date: | 2023-08-30 | | Release date: | 2023-09-13 | | Last modified: | 2023-11-15 | | Method: | NEUTRON DIFFRACTION (1.04 Å), X-RAY DIFFRACTION | | Cite: | New insights into the oxidation process from neutron and X-ray crystal structures of an O 2 -sensitive [NiFe]-hydrogenase.
Chem Sci, 14, 2023
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4ZM7
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7YL8
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7YK9
 | | Neutron Structure of PcyA I86D Mutant Complexed with Biliverdin at Room Temperature | | Descriptor: | 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid, Phycocyanobilin:ferredoxin oxidoreductase | | Authors: | Unno, M, Igarashi, K. | | Deposit date: | 2022-07-22 | | Release date: | 2023-01-25 | | Last modified: | 2024-04-03 | | Method: | NEUTRON DIFFRACTION (1.9 Å), X-RAY DIFFRACTION | | Cite: | Neutron crystallography and quantum chemical analysis of bilin reductase PcyA mutants reveal substrate and catalytic residue protonation states.
J.Biol.Chem., 299, 2022
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5KOQ
 | | Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | | Deposit date: | 2016-07-01 | | Release date: | 2016-11-02 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Bioorg.Med.Chem., 24, 2016
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7YKB
 | | Neutron Structure of PcyA D105N Mutant Complexed with Biliverdin at Room Temperature | | Descriptor: | 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid, Phycocyanobilin:ferredoxin oxidoreductase, SODIUM ION | | Authors: | Unno, M, Nanasawa, R. | | Deposit date: | 2022-07-22 | | Release date: | 2023-01-25 | | Last modified: | 2024-04-03 | | Method: | NEUTRON DIFFRACTION (1.38 Å), X-RAY DIFFRACTION | | Cite: | Neutron crystallography and quantum chemical analysis of bilin reductase PcyA mutants reveal substrate and catalytic residue protonation states.
J.Biol.Chem., 299, 2022
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4PF3
 | | Mineralocorticoid receptor ligand-binding domain with compuond 37a | | Descriptor: | 1,2-ETHANEDIOL, 6-[1-(2,2-difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one, Mineralocorticoid receptor | | Authors: | Sogabe, S, Habuka, N. | | Deposit date: | 2014-04-28 | | Release date: | 2014-11-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Discovery of 6-[5-(4-fluorophenyl)-3-methyl-pyrazol-4-yl]-benzoxazin-3-one derivatives as novel selective nonsteroidal mineralocorticoid receptor antagonists
Bioorg.Med.Chem., 22, 2014
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8J6G
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4KW5
 | | M. tuberculosis DprE1 in complex with inhibitor TCA1 | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, IMIDAZOLE, ... | | Authors: | Batt, S.M, Besra, G.S, Futterer, K. | | Deposit date: | 2013-05-23 | | Release date: | 2013-07-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.612 Å) | | Cite: | Identification of a small molecule with activity against drug-resistant and persistent tuberculosis.
Proc.Natl.Acad.Sci.USA, 110, 2013
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7WNP
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7WNO
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6ZQ8
 | | Crystal structure of Chaetomium thermophilum Glycerol Kinase in P3221 space group | | Descriptor: | Glycerol kinase-like protein | | Authors: | Wilk, P, Wator, E, Malecki, P, Tokarz, P, Grudnik, P. | | Deposit date: | 2020-07-09 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Structural Characterization of Glycerol Kinase from the Thermophilic Fungus Chaetomium thermophilum .
Int J Mol Sci, 21, 2020
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3X2L
 | | X-ray structure of PcCel45A apo form at 95K. | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-methylpentane-1,5-diol, Endoglucanase V-like protein | | Authors: | Nakamura, A, Ishida, T, Ohta, K, Tanaka, H, Inaka, K, Samejima, M, Igarashi, K. | | Deposit date: | 2014-12-22 | | Release date: | 2015-10-14 | | Last modified: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (0.83 Å) | | Cite: | "Newton's cradle" proton relay with amide-imidic acid tautomerization in inverting cellulase visualized by neutron crystallography.
Sci Adv, 1, 2015
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6ZQ5
 | | Crystal structure of Chaetomium thermophilum Glycerol Kinase in P2221 space group | | Descriptor: | 1,2-ETHANEDIOL, Glycerol kinase-like protein | | Authors: | Wilk, P, Wator, E, Malecki, P, Grudnik, P. | | Deposit date: | 2020-07-09 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Structural Characterization of Glycerol Kinase from the Thermophilic Fungus Chaetomium thermophilum .
Int J Mol Sci, 21, 2020
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6ZQ7
 | | Crystal structure of Chaetomium thermophilum Glycerol Kinase in I222 space group | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Glycerol kinase-like protein | | Authors: | Wilk, P, Wator, E, Grudnik, P. | | Deposit date: | 2020-07-09 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.421 Å) | | Cite: | Structural Characterization of Glycerol Kinase from the Thermophilic Fungus Chaetomium thermophilum .
Int J Mol Sci, 21, 2020
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6ZQ4
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6ZQ6
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6DE4
 | | Homo sapiens dihydrofolate reductase complexed with beta-NADPH and 3'-[(2R)-4-(2,4-diamino-6-ethylphenyl)but-3-yn-2-yl]-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid | | Descriptor: | 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Hajian, B, Wright, D. | | Deposit date: | 2018-05-11 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.411 Å) | | Cite: | Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents.
Cell Chem Biol, 26, 2019
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