7D5A
 
 | | Crystal Structure of BACE1 in 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 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: | 2020-09-25 | | Release date: | 2021-03-31 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 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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7D36
 | | Crystal Structure of BACE1 in complex with N-{3-[(3S)-1-amino-5-fluoro-3-methyl-3,4-dihydro-2,6-naphthyridin-3-yl]-4-fluorophenyl}-5-cyano-3-methylpyridine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Nakahara, K, Mitsuoka, Y, Kasuya, S, Yamamoto, T, Yamamoto, S, Ito, H, Kido, Y, Kusakabe, K.I. | | Deposit date: | 2020-09-18 | | Release date: | 2021-07-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Balancing potency and basicity by incorporating fluoropyridine moieties: Discovery of a 1-amino-3,4-dihydro-2,6-naphthyridine BACE1 inhibitor that affords robust and sustained central A beta reduction.
Eur.J.Med.Chem., 216, 2021
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5CG5
 | | Neutron crystal structure of human farnesyl pyrophosphate synthase in complex with risedronate | | Descriptor: | 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID, Farnesyl pyrophosphate synthase, MAGNESIUM ION | | Authors: | Yokoyama, T, Mizuguchi, M, Ostermann, A, Kusaka, K, Niimura, N, Schrader, T.E, Tanaka, I. | | Deposit date: | 2015-07-09 | | Release date: | 2015-10-14 | | Last modified: | 2024-04-03 | | Method: | NEUTRON DIFFRACTION (1.402 Å), X-RAY DIFFRACTION | | Cite: | Protonation State and Hydration of Bisphosphonate Bound to Farnesyl Pyrophosphate Synthase
J.Med.Chem., 58, 2015
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3X2P
 | | Neutron and X-ray joint refined structure of PcCel45A with cellopentaose at 298K. | | Descriptor: | Endoglucanase V-like protein, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Nakamura, A, Ishida, T, Kusaka, K, Yamada, T, Tanaka, I, Niimura, N, Samejima, M, Igarashi, K. | | Deposit date: | 2014-12-22 | | Release date: | 2015-10-14 | | Last modified: | 2020-07-29 | | Method: | NEUTRON DIFFRACTION (1.518 Å), X-RAY DIFFRACTION | | 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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3X2O
 | | Neutron and X-ray joint refined structure of PcCel45A apo form at 298K. | | Descriptor: | Endoglucanase V-like protein | | Authors: | Nakamura, A, Ishida, T, Kusaka, K, Yamada, T, Tanaka, I, Niimura, N, Samejima, M, Igarashi, K. | | Deposit date: | 2014-12-22 | | Release date: | 2015-10-07 | | Last modified: | 2019-12-18 | | Method: | NEUTRON DIFFRACTION (1.5 Å), X-RAY DIFFRACTION | | 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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5CG6
 | | Neutron crystal structure of human farnesyl pyrophosphate synthase in complex with risedronate and isopentenyl pyrophosphate | | Descriptor: | 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID, 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Farnesyl pyrophosphate synthase, ... | | Authors: | Yokoyama, T, Mizuguchi, M, Ostermann, A, Kusaka, K, Niimura, N, Schrader, T.E, Tanaka, I. | | Deposit date: | 2015-07-09 | | Release date: | 2015-10-14 | | Last modified: | 2024-04-03 | | Method: | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | | Cite: | Protonation State and Hydration of Bisphosphonate Bound to Farnesyl Pyrophosphate Synthase
J.Med.Chem., 58, 2015
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2CZP
 | | Structural analysis of membrane-bound mastoparan-X by solid-state NMR | | Descriptor: | Mastoparan X | | Authors: | Todokoro, Y, Fujiwara, T, Yumen, I, Fukushima, K, Kang, S.-W, Park, J.-S, Kohno, T, Wakamatsu, K, Akutsu, H. | | Deposit date: | 2005-07-14 | | Release date: | 2006-07-04 | | Last modified: | 2022-03-09 | | Method: | SOLID-STATE NMR | | Cite: | Structure of tightly membrane-bound mastoparan-x, a g-protein-activating Peptide, determined by solid-state NMR.
Biophys.J., 91, 2006
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7VEI
 | | Neutron structure of D2O-solvent lysozyme | | Descriptor: | CHLORIDE ION, Lysozyme C, NICKEL (II) ION | | Authors: | Chatake, T, Tanaka, I, Kusaka, K, Fujiwara, S. | | Deposit date: | 2021-09-08 | | Release date: | 2022-04-06 | | Last modified: | 2023-11-29 | | Method: | NEUTRON DIFFRACTION (2 Å) | | Cite: | Protonation states of hen egg-white lysozyme observed using D/H contrast neutron crystallography.
Acta Crystallogr D Struct Biol, 78, 2022
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3A38
 | | Crystal structure of high-potential iron-sulfur protein from Thermochromatium tepidum at 0.7 angstrom resolution | | Descriptor: | GLYCEROL, High-potential iron-sulfur protein, IRON/SULFUR CLUSTER, ... | | Authors: | Takeda, K, Kusumoto, K, Hirano, Y, Miki, K. | | Deposit date: | 2009-06-10 | | Release date: | 2010-01-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (0.7 Å) | | Cite: | Detailed assessment of X-ray induced structural perturbation in a crystalline state protein.
J.Struct.Biol., 169, 2010
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3A39
 | | Crystal Structure of High-Potential Iron-Sulfur Protein from Thermochromatium tepidum at 0.72 angstrom resolution | | Descriptor: | GLYCEROL, High-potential iron-sulfur protein, IRON/SULFUR CLUSTER, ... | | Authors: | Takeda, K, Kusumoto, K, Hirano, Y, Miki, K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-10-27 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (0.72 Å) | | Cite: | Detailed assessment of X-ray induced structural perturbation in a crystalline state protein.
J.Struct.Biol., 169, 2010
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3WI6
 | | Crystal structure of MAPKAP Kinase-2 (MK2) in complex with non-selective inhibitor | | Descriptor: | MAP kinase-activated protein kinase 2, N-[(3S)-piperidin-3-yl]-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidin-5-amine | | Authors: | Fujino, A, Fukushima, K, Kubota, T, Matsumoto, Y, Takimoto-Kamimura, M. | | Deposit date: | 2013-09-06 | | Release date: | 2013-12-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Structure of the beta-form of human MK2 in complex with the non-selective kinase inhibitor TEI-L03090
Acta Crystallogr.,Sect.F, 69, 2013
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3WBL
 | | Crystal structure of CDK2 in complex with pyrazolopyrimidine inhibitor | | Descriptor: | ACETATE ION, Cyclin-dependent kinase 2, N~7~-(4-ethoxyphenyl)-6-methyl-N~5~-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine | | Authors: | Fujino, A, Fukushima, K, Kubota, T, Kosugi, T, Takimoto-Kamimura, M. | | Deposit date: | 2013-05-20 | | Release date: | 2013-10-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of human cyclin-dependent kinase-2 complex with MK2 inhibitor TEI-I01800: insight into the selectivity.
J.SYNCHROTRON RADIAT., 20, 2013
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2Z7F
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7F1D
 | | Crystal Structure of BACE1 in complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-2H,3H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide | | Descriptor: | Beta-secretase 1, IODIDE ION, N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide | | Authors: | Ueno, T, Matsuoka, E, Asada, N, Yamamoto, S, Kanegawa, N, Ito, M, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2021-06-09 | | Release date: | 2022-02-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of Extremely Selective Fused Pyridine-Derived beta-Site Amyloid Precursor Protein-Cleaving Enzyme (BACE1) Inhibitors with High In Vivo Efficacy through 10s Loop Interactions.
J.Med.Chem., 64, 2021
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7F1G
 | | BACE2 xaperone complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-2H,3H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide | | Descriptor: | Beta-secretase 2, N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide, XAPERONE | | Authors: | Ueno, T, Matsuoka, E, Asada, N, Yamamoto, S, Kanegawa, N, Ito, M, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2021-06-09 | | Release date: | 2022-02-23 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of Extremely Selective Fused Pyridine-Derived beta-Site Amyloid Precursor Protein-Cleaving Enzyme (BACE1) Inhibitors with High In Vivo Efficacy through 10s Loop Interactions.
J.Med.Chem., 64, 2021
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7FCW
 | | X-ray structure of H2O-solvent lysozyme | | Descriptor: | CHLORIDE ION, Lysozyme C, NICKEL (II) ION | | Authors: | Chatake, T, Tanaka, I, Kusaka, K, Fujiwara, S. | | Deposit date: | 2021-07-15 | | Release date: | 2022-04-06 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Protonation states of hen egg-white lysozyme observed using D/H contrast neutron crystallography.
Acta Crystallogr D Struct Biol, 78, 2022
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7FCU
 | | X-ray structure of D2O-solvent lysozyme | | Descriptor: | CHLORIDE ION, Lysozyme C, NICKEL (II) ION | | Authors: | Chatake, T, Tanaka, I, Kusaka, K, Fujiwara, S. | | Deposit date: | 2021-07-15 | | Release date: | 2022-04-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Protonation states of hen egg-white lysozyme observed using D/H contrast neutron crystallography.
Acta Crystallogr D Struct Biol, 78, 2022
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