6KK8
 
 | | XN joint refinement of manganese catalase from Thermus Thermophilus HB27 | | Descriptor: | 1,2-ETHANEDIOL, MANGANESE (III) ION, OXYGEN ATOM, ... | | Authors: | Yamada, T, Yano, N, Kusaka, K. | | Deposit date: | 2019-07-24 | | Release date: | 2019-09-04 | | Last modified: | 2024-04-03 | | Method: | NEUTRON DIFFRACTION (1.37 Å), X-RAY DIFFRACTION | | Cite: | Single-crystal time-of-flight neutron Laue methods: application to manganese catalase from Thermus thermophilus HB27
J.Appl.Crystallogr., 2019
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8W48
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6JSE
 | | Crystal Structure of BACE1 in complex with N-(3-((4S,5R)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ... | | Authors: | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2019-04-08 | | Release date: | 2019-08-28 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
J.Med.Chem., 62, 2019
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6JSG
 | | Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-chloropyridine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2019-04-08 | | Release date: | 2019-08-28 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
J.Med.Chem., 62, 2019
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316D
 | | Selectivity of F8-actinomycin D for RNA:DNA hybrids and its anti-leukemia activity | | Descriptor: | 8-FLUORO-ACTINOMYCIN D, DNA (5'-D(*GP*AP*AP*GP*CP*TP*TP*C)-3') | | Authors: | Takusagawa, F, Takusagawa, K.T, Carlson, R.G, Weaver, R.F. | | Deposit date: | 1997-03-05 | | Release date: | 1997-11-05 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Selectivity of F8-Actinomycin D for RNA:DNA Hybrids and its Anti-Leukemia Activity.
Bioorg.Med.Chem., 5, 1997
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6LL8
 | | Type II inorganic pyrophosphatase (PPase) from the psychrophilic bacterium Shewanella sp. AS-11, Mg-PNP form | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, FLUORIDE ION, ... | | Authors: | Horitani, M, Kusubayashi, K, Oshima, K, Yato, A, Sugimoto, H, Watanabe, K. | | Deposit date: | 2019-12-21 | | Release date: | 2020-03-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | X-ray Crystallography and Electron Paramagnetic Resonance Spectroscopy Reveal Active Site Rearrangement of Cold-Adapted Inorganic Pyrophosphatase.
Sci Rep, 10, 2020
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6LL7
 | | Type II inorganic pyrophosphatase (PPase) from the psychrophilic bacterium Shewanella sp. AS-11, Mn-activated form | | Descriptor: | CALCIUM ION, Inorganic pyrophosphatase, MANGANESE (II) ION | | Authors: | Horitani, M, Kusubayashi, K, Oshima, K, Yato, A, Sugimoto, H, Watanabe, K. | | Deposit date: | 2019-12-21 | | Release date: | 2020-03-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | X-ray Crystallography and Electron Paramagnetic Resonance Spectroscopy Reveal Active Site Rearrangement of Cold-Adapted Inorganic Pyrophosphatase.
Sci Rep, 10, 2020
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6L9C
 | | Neutron structure of copper amine oxidase from Arthrobacter glibiformis at pD 7.4 | | Descriptor: | COPPER (II) ION, Phenylethylamine oxidase, SODIUM ION | | Authors: | Murakawa, T, Kurihara, K, Shoji, M, Shibazaki, C, Sunami, T, Tamada, T, Yano, N, Yamada, T, Kusaka, K, Suzuki, M, Shigeta, Y, Kuroki, R, Hayashi, H, Yano, Y, Tanizawa, K, Adachi, M, Okajima, T. | | Deposit date: | 2019-11-08 | | Release date: | 2020-04-29 | | Last modified: | 2023-11-22 | | Method: | NEUTRON DIFFRACTION (1.14 Å), X-RAY DIFFRACTION | | Cite: | Neutron crystallography of copper amine oxidase reveals keto/enolate interconversion of the quinone cofactor and unusual proton sharing.
Proc.Natl.Acad.Sci.USA, 117, 2020
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3KAL
 | | Structure of homoglutathione synthetase from Glycine max in closed conformation with homoglutathione, ADP, a sulfate ion, and three magnesium ions bound | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, D-gamma-glutamyl-L-cysteinyl-beta-alanine, MAGNESIUM ION, ... | | Authors: | Galant, A, Arkus, K.A.J, Zubieta, C, Cahoon, R.E, Jez, J.M. | | Deposit date: | 2009-10-19 | | Release date: | 2009-12-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Basis for Evolution of Product Diversity in Soybean Glutathione Biosynthesis.
Plant Cell, 21, 2009
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3KAK
 | | Structure of homoglutathione synthetase from Glycine max in open conformation with gamma-glutamyl-cysteine bound. | | Descriptor: | GAMMA-GLUTAMYLCYSTEINE, Homoglutathione synthetase | | Authors: | Galant, A, Arkus, K.A.J, Zubieta, C, Cahoon, R.E, Jez, J.M. | | Deposit date: | 2009-10-19 | | Release date: | 2009-12-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Structural Basis for Evolution of Product Diversity in Soybean Glutathione Biosynthesis.
Plant Cell, 21, 2009
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3KAJ
 | | Apoenzyme structure of homoglutathione synthetase from Glycine max in open conformation | | Descriptor: | Homoglutathione synthetase | | Authors: | Galant, A, Arkus, K.A.J, Zubieta, C, Cahoon, R.E, Jez, J.M. | | Deposit date: | 2009-10-19 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Basis for Evolution of Product Diversity in Soybean Glutathione Biosynthesis.
Plant Cell, 21, 2009
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2VDJ
 | | Crystal Structure of Homoserine O-acetyltransferase (metA) from Bacillus Cereus with Homoserine | | Descriptor: | HOMOSERINE O-SUCCINYLTRANSFERASE, L-HOMOSERINE, SULFATE ION | | Authors: | Zubieta, C, Arkus, K.A.J, Cahoon, R.E, Jez, J.M. | | Deposit date: | 2007-10-10 | | Release date: | 2008-01-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Single Amino Acid Change is Responsible for Evolution of Acyltransferase Specificity in Bacterial Methionine Biosynthesis.
J.Biol.Chem., 283, 2008
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7VOS
 | | High-resolution neutron and X-ray joint refined structure of high-potential iron-sulfur protein in the oxidized state | | Descriptor: | AMMONIUM ION, GLYCEROL, High-potential iron-sulfur protein, ... | | Authors: | Hanazono, Y, Hirano, Y, Takeda, K, Kusaka, K, Tamada, T, Miki, K. | | Deposit date: | 2021-10-14 | | Release date: | 2022-06-01 | | Last modified: | 2024-04-03 | | Method: | NEUTRON DIFFRACTION (0.66 Å), X-RAY DIFFRACTION | | Cite: | Revisiting the concept of peptide bond planarity in an iron-sulfur protein by neutron structure analysis.
Sci Adv, 8, 2022
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8I4D
 | | X-ray structure of a L-rhamnose-alpha-1,4-D-glucuronate lyase from Fusarium oxysporum 12S, L-Rha complex at 100K | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Yano, N, Kondo, T, Kusaka, K, Yamada, T, Arakawa, T, Sakamoto, T, Fushinobu, S. | | Deposit date: | 2023-01-19 | | Release date: | 2024-01-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | Charge neutralization and beta-elimination cleavage mechanism of family 42 L-rhamnose-alpha-1,4-D-glucuronate lyase revealed using neutron crystallography.
J.Biol.Chem., 300, 2024
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8ZMF
 | | Crystal structure of an inverse agonist antipsychotic drug derivative-bound 5-HT2C | | Descriptor: | 1-[(4-fluorophenyl)methyl]-1-[(8~{S})-5-methyl-5-azaspiro[2.5]octan-8-yl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea, 5-hydroxytryptamine receptor 2C,Soluble cytochrome b562 | | Authors: | Oguma, T, Asada, H, Sekiguchi, Y, Imono, M, Iwata, S, Kusakabe, K. | | Deposit date: | 2024-05-23 | | Release date: | 2024-08-28 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Dual 5-HT 2A and 5-HT 2C Receptor Inverse Agonist That Affords In Vivo Antipsychotic Efficacy with Minimal hERG Inhibition for the Treatment of Dementia-Related Psychosis.
J.Med.Chem., 67, 2024
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8ZMG
 | | Crystal structure of an inverse agonist antipsychotic drug pimavanserin-bound 5-HT2A | | Descriptor: | 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, Pimavanserin | | Authors: | Oguma, T, Asada, H, Sekiguchi, Y, Imono, M, Iwata, S, Kusakabe, K. | | Deposit date: | 2024-05-23 | | Release date: | 2024-08-28 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Dual 5-HT 2A and 5-HT 2C Receptor Inverse Agonist That Affords In Vivo Antipsychotic Efficacy with Minimal hERG Inhibition for the Treatment of Dementia-Related Psychosis.
J.Med.Chem., 67, 2024
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7D5B
 | | BACE2 xaperone complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 2, CHLORIDE ION, ... | | Authors: | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2020-09-25 | | Release date: | 2021-03-31 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2.
J.Med.Chem., 64, 2021
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5XEJ
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6L46
 | | High-resolution neutron and X-ray joint refined structure of copper-containing nitrite reductase from Geobacillus thermodenitrificans | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, COPPER (II) ION, ... | | Authors: | Fukuda, Y, Hirano, Y, Kusaka, K, Inoue, T, Tamada, T. | | Deposit date: | 2019-10-16 | | Release date: | 2020-02-12 | | Last modified: | 2024-04-03 | | Method: | NEUTRON DIFFRACTION (1.3 Å), X-RAY DIFFRACTION | | Cite: | High-resolution neutron crystallography visualizes an OH-bound resting state of a copper-containing nitrite reductase.
Proc.Natl.Acad.Sci.USA, 117, 2020
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7D2X
 | | Crystal Structure of BACE1 in complex with N-{3-[(4R)-2-amino-4-(prop-1-yn-1-yl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2020-09-17 | | Release date: | 2021-03-31 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2.
J.Med.Chem., 64, 2021
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3U2J
 | | Neutron crystal structure of human Transthyretin | | Descriptor: | Transthyretin | | Authors: | Yokoyama, T, Mizuguchi, M, Nabeshima, Y, Kusaka, K, Yamada, T, Hosoya, T, Ohhara, T, Kurihara, K, Tomoyori, K, Tanaka, I, Niimura, N. | | Deposit date: | 2011-10-03 | | Release date: | 2012-02-22 | | Last modified: | 2023-11-01 | | Method: | NEUTRON DIFFRACTION (2 Å) | | Cite: | Hydrogen-bond network and pH sensitivity in transthyretin: Neutron crystal structure of human transthyretin
J.Struct.Biol., 177, 2012
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3U2I
 | | X-ray crystal structure of human Transthyretin at room temperature | | Descriptor: | Transthyretin | | Authors: | Yokoyama, T, Mizuguchi, M, Nabeshima, Y, Kusaka, K, Yamada, T, Hosoya, T, Ohhara, T, Kurihara, K, Tomoyori, K, Tanaka, I, Niimura, N. | | Deposit date: | 2011-10-03 | | Release date: | 2012-02-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Hydrogen-bond network and pH sensitivity in transthyretin: Neutron crystal structure of human transthyretin
J.Struct.Biol., 177, 2012
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7DCZ
 | | Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl]-4- fluorophenyl}-5-cyanopyridine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Koriyama, Y, Hori, A, Ito, H, Yonezawa, S, Baba, Y, Tanimoto, N, Ueno, T, Yamamoto, S, Yamamoto, T, Asada, N, Morimoto, K, Einaru, S, Sakai, K, Kanazu, T, Matsuda, A, Yamaguchi, Y, Oguma, T, Timmers, M, Tritsmans, L, Kusakabe, K.I, Kato, A, Sakaguchi, G. | | Deposit date: | 2020-10-27 | | Release date: | 2021-03-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of Atabecestat (JNJ-54861911): A Thiazine-Based beta-Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor Advanced to the Phase 2b/3 EARLY Clinical Trial.
J.Med.Chem., 64, 2021
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7D5U
 | | BACE2 xaperone complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1-yn-1-yl)-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | | Descriptor: | Beta-secretase 2, N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide, xaperone | | Authors: | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2020-09-28 | | Release date: | 2021-03-31 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2.
J.Med.Chem., 64, 2021
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7D2V
 | | Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2020-09-17 | | Release date: | 2021-03-31 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2.
J.Med.Chem., 64, 2021
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