5B4U
| Crystal structure of D-3-hydroxybutyrate dehydrogenase from Alcaligenes faecalis complexed with NAD+ and an inhibitor malonate | Descriptor: | 3-hydroxybutyrate dehydrogenase, CHLORIDE ION, MALONIC ACID, ... | Authors: | Kanazawa, H, Tsunoda, M, Hoque, M.M, Suzuki, K, Yamamoto, T, Takenaka, A. | Deposit date: | 2016-04-19 | Release date: | 2016-08-17 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structural insights into the catalytic reaction trigger and inhibition of D-3-hydroxybutyrate dehydrogenase Acta Crystallogr.,Sect.F, 72, 2016
|
|
3VQU
| CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 4-[(4-amino-5-cyano-6-ethoxypyridin-2- yl)amino]benzamide | Descriptor: | 4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide, Dual specificity protein kinase TTK, IODIDE ION | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Higashino, K, Okano, Y, Tadano, G, Tachibana, Y, Sato, Y, Inoue, M, Wada, T, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Tagashira, S, Kido, Y, Sakamoto, S, Yasuo, K, Maeda, M, Yamamoto, T, Higaki, M, Endoh, T, Ueda, K, Shiota, T, Murai, H, Nakamura, Y. | Deposit date: | 2012-03-30 | Release date: | 2012-06-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Diaminopyridine-based potent and selective mps1 kinase inhibitors binding to an unusual flipped-Peptide conformation. Acs Med.Chem.Lett., 3, 2012
|
|
5YGY
| Crystal Structure of BACE1 in complex with (S)-N-(3-(2-amino-6-(fluoromethyl)-4 -methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | Authors: | Fuchino, K, Mitsuoka, Y, Masui, M, Kurose, N, Yoshida, S, Komano, K, Yamamoto, T, Ogawa, M, Unemura, C, Hosono, M, Ito, H, Sakaguchi, G, Ando, S, Ohnishi, S, Kido, Y, Fukushima, T, Miyajima, H, Hiroyama, S, Koyabu, K, Dhuyvetter, D, Borghys, H, Gijsen, H, Yamano, Y, Iso, Y, Kusakabe, K. | Deposit date: | 2017-09-27 | Release date: | 2018-05-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rational Design of Novel 1,3-Oxazine Based beta-Secretase (BACE1) Inhibitors: Incorporation of a Double Bond To Reduce P-gp Efflux Leading to Robust A beta Reduction in the Brain J. Med. Chem., 61, 2018
|
|
6JT3
| 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}-5-(fluoromethoxy)pyrazine-2-carboxamide | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Tadano, G, Komano, K, Yoshida, S, Suzuki, S, Nakahara, K, Fuchino, K, Fujimoto, K, Matsuoka, E, Yamamoto, T, Asada, N, Ito, H, Sakaguchi, G, Kanegawa, N, Kido, Y, Ando, S, Fukushima, T, Teisman, A, Urmaliya, V, Dhuyvetter, D, Borghys, H, Bergh, A.V.D, Austin, N, Gijsen, H.J.M, Yamano, Y, Iso, Y, Kusakabe, K.I. | Deposit date: | 2019-04-08 | Release date: | 2019-10-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of an Extremely Potent Thiazine-Based beta-Secretase Inhibitor with Reduced Cardiovascular and Liver Toxicity at a Low Projected Human Dose. J.Med.Chem., 62, 2019
|
|
2DJI
| Crystal Structure of Pyruvate Oxidase from Aerococcus viridans containing FAD | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Pyruvate oxidase, SULFATE ION | Authors: | Juan, E.C.M, Hossain, M.T, Suzuki, K, Yamamoto, T, Imamura, S, Sekiguchi, T, Takenaka, A. | Deposit date: | 2006-04-03 | Release date: | 2007-05-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The structures of pyruvate oxidase from Aerococcus viridans with cofactors and with a reaction intermediate reveal the flexibility of the active-site tunnel for catalysis. Acta Crystallogr.,Sect.F, 63, 2007
|
|
2DV6
| Crystal structure of nitrite reductase from Hyphomicrobium denitrificans | Descriptor: | COPPER (II) ION, Nitrite reductase, POTASSIUM ION | Authors: | Nojiri, M, Xie, Y, Yamamoto, T, Inoue, T, Suzuki, S, Kai, Y. | Deposit date: | 2006-07-28 | Release date: | 2007-02-20 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure and function of a hexameric copper-containing nitrite reductase. Proc.Natl.Acad.Sci.USA, 104, 2007
|
|
3WZN
| Crystal structure of the core streptavidin mutant V21 (Y22S/N23D/S27D/Y83S/R84K/E101D/R103K/E116N) complexed with biotin at 1.3 A resolution | Descriptor: | BIOTIN, SULFATE ION, Streptavidin | Authors: | Kawato, T, Mizohata, E, Shimizu, Y, Meshizuka, T, Yamamoto, T, Takasu, N, Matsuoka, M, Matsumura, H, Tsumoto, K, Kodama, T, Kanai, M, Doi, H, Inoue, T, Sugiyama, A. | Deposit date: | 2014-10-01 | Release date: | 2015-02-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structure-based design of a streptavidin mutant specific for an artificial biotin analogue. J.Biochem., 157, 2015
|
|
3WZP
| Crystal structure of the core streptavidin mutant V21 (Y22S/N23D/S27D/Y83S/R84K/E101D/R103K/E116N) complexed with iminobiotin long tail (IMNtail) at 1.2 A resolution | Descriptor: | 6-({5-[(2E,3aS,4S,6aR)-2-iminohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid, GLYCEROL, Streptavidin | Authors: | Kawato, T, Mizohata, E, Shimizu, Y, Meshizuka, T, Yamamoto, T, Takasu, N, Matsuoka, M, Matsumura, H, Tsumoto, K, Kodama, T, Kanai, M, Doi, H, Inoue, T, Sugiyama, A. | Deposit date: | 2014-10-01 | Release date: | 2015-02-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structure-based design of a streptavidin mutant specific for an artificial biotin analogue. J.Biochem., 157, 2015
|
|
3WZQ
| Crystal structure of the core streptavidin mutant V212 (Y22S/N23D/S27D/S45N/Y83S/R84K/E101D/R103K/E116N) complexed with iminobiotin long tail (IMNtail) at 1.7 A resolution | Descriptor: | 6-({5-[(2E,3aS,4S,6aR)-2-iminohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid, HEXAETHYLENE GLYCOL, Streptavidin | Authors: | Kawato, T, Mizohata, E, Shimizu, Y, Meshizuka, T, Yamamoto, T, Takasu, N, Matsuoka, M, Matsumura, H, Tsumoto, K, Kodama, T, Kanai, M, Doi, H, Inoue, T, Sugiyama, A. | Deposit date: | 2014-10-01 | Release date: | 2015-02-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-based design of a streptavidin mutant specific for an artificial biotin analogue. J.Biochem., 157, 2015
|
|
3WZO
| Crystal structure of the core streptavidin mutant V21 (Y22S/N23D/S27D/Y83S/R84K/E101D/R103K/E116N) complexed with biotin long tail (BTNtail) at 1.5 A resolution | Descriptor: | 6-({5-[(3aS,4S,5S,6aR)-5-oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid, CADMIUM ION, GLYCEROL, ... | Authors: | Kawato, T, Mizohata, E, Shimizu, Y, Meshizuka, T, Yamamoto, T, Takasu, N, Matsuoka, M, Matsumura, H, Tsumoto, K, Kodama, T, Kanai, M, Doi, H, Inoue, T, Sugiyama, A. | Deposit date: | 2014-10-01 | Release date: | 2015-02-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-based design of a streptavidin mutant specific for an artificial biotin analogue. J.Biochem., 157, 2015
|
|
3X00
| Crystal structure of the core streptavidin mutant V212 (Y22S/N23D/S27D/S45N/Y83S/R84K/E101D/R103K/E116N) complexed with bis iminobiotin long tail (Bis-IMNtail) at 1.3 A resolution | Descriptor: | 6-({5-[(2E,3aS,4S,6aR)-2-iminohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid, ETHANE-1,2-DIAMINE, Streptavidin | Authors: | Kawato, T, Mizohata, E, Shimizu, Y, Meshizuka, T, Yamamoto, T, Takasu, N, Matsuoka, M, Matsumura, H, Kodama, T, Kanai, M, Doi, H, Inoue, T, Sugiyama, A. | Deposit date: | 2014-10-09 | Release date: | 2015-01-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structure-based design and synthesis of a bivalent iminobiotin analog showing strong affinity toward a low immunogenic streptavidin mutant. Biosci.Biotechnol.Biochem., 79, 2015
|
|
3VJN
| Crystal structure of the mutated EGFR kinase domain (G719S/T790M) in complex with AMPPNP. | Descriptor: | Epidermal growth factor receptor, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | Authors: | Yoshikawa, S, Kukimoto-Niino, M, Shirouzu, M, Semba, K, Yamamoto, T, Yokoyama, S. | Deposit date: | 2011-10-27 | Release date: | 2012-03-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Structural basis for the altered drug sensitivities of non-small cell lung cancer-associated mutants of human epidermal growth factor receptor. Oncogene, 32, 2013
|
|
2Z4T
| Crystal Structure of Vibrionaceae Photobacterium sp. JT-ISH-224 2,6-sialyltransferase in a Ternary Complex with Donor Product CMP and Accepter Substrate Lactose | Descriptor: | Beta-galactoside alpha-2,6-sialyltransferase, CYTIDINE-5'-MONOPHOSPHATE, GLYCEROL, ... | Authors: | Kakuta, Y, Okino, N, Kajiwara, H, Ichikawa, M, Takakura, Y, Ito, M, Yamamoto, T. | Deposit date: | 2007-06-25 | Release date: | 2008-04-08 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of Vibrionaceae Photobacterium sp. JT-ISH-224 alpha2,6-sialyltransferase in a ternary complex with donor product CMP and acceptor substrate lactose: catalytic mechanism and substrate recognition Glycobiology, 18, 2008
|
|
3VJO
| Crystal structure of the wild-type EGFR kinase domain in complex with AMPPNP. | Descriptor: | Epidermal growth factor receptor, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | Authors: | Yoshikawa, S, Kukimoto-Niino, M, Shirouzu, M, Semba, K, Yamamoto, T, Yokoyama, S. | Deposit date: | 2011-10-27 | Release date: | 2012-03-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Structural basis for the altered drug sensitivities of non-small cell lung cancer-associated mutants of human epidermal growth factor receptor. Oncogene, 32, 2013
|
|
3W1F
| Crystal structure of Human MPS1 catalytic domain in complex with 5-(5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl)-2-methylbenzenesulfonamide | Descriptor: | 5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methylbenzenesulfonamide, Dual specificity protein kinase TTK | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Tachibana, Y, Itoh, T, Yamamoto, T, Hashizume, H, Hato, Y, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Yasuo, K, Maeda, M, Higaki, M, Ueda, K, Yoshizawa, H, Baba, Y, Shiota, T, Murai, H, Nakamura, Y. | Deposit date: | 2012-11-14 | Release date: | 2013-06-26 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Indazole-based potent and cell-active Mps1 kinase inhibitors: rational design from pan-kinase inhibitor anthrapyrazolone (SP600125) J.Med.Chem., 56, 2013
|
|
3WD4
| Serratia marcescens Chitinase B complexed with azide inhibitor and quinoline compound | Descriptor: | (E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine, Chitinase B, GLYCEROL, ... | Authors: | Hirose, T, Maita, N, Gouda, H, Koseki, J, Yamamoto, T, Sugawara, A, Nakano, H, Hirono, S, Shiomi, K, Watanabe, T, Taniguchi, H, Sharpless, K.B, Omura, S, Sunazuka, T. | Deposit date: | 2013-06-06 | Release date: | 2013-09-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Observation of the controlled assembly of preclick components in the in situ click chemistry generation of a chitinase inhibitor Proc.Natl.Acad.Sci.USA, 110, 2013
|
|
3WD2
| Serratia marcescens Chitinase B complexed with azide inhibitor | Descriptor: | Chitinase B, DITHIANE DIOL, GLYCEROL, ... | Authors: | Hirose, T, Maita, N, Gouda, H, Koseki, J, Yamamoto, T, Sugawara, A, Nakano, H, Hirono, S, Shiomi, K, Watanabe, T, Taniguchi, H, Sharpless, K.B, Omura, S, Sunazuka, T. | Deposit date: | 2013-06-06 | Release date: | 2013-09-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Observation of the controlled assembly of preclick components in the in situ click chemistry generation of a chitinase inhibitor Proc.Natl.Acad.Sci.USA, 110, 2013
|
|
2ZSC
| Tamavidin2, Novel Avidin-like Biotin-Binding Proteins from an Edible Mushroom | Descriptor: | BIOTIN, GLYCEROL, MAGNESIUM ION, ... | Authors: | Kakuta, Y, Okino, N, Ito, M, Yamamoto, T, Takakura, Y. | Deposit date: | 2008-09-05 | Release date: | 2009-02-17 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Tamavidins--novel avidin-like biotin-binding proteins from the Tamogitake mushroom Febs J., 276, 2009
|
|
3WD1
| Serratia marcescens Chitinase B complexed with syn-triazole inhibitor | Descriptor: | Chitinase B, GLYCEROL, N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide, ... | Authors: | Hirose, T, Maita, N, Gouda, H, Koseki, J, Yamamoto, T, Sugawara, A, Nakano, H, Hirono, S, Shiomi, K, Watanabe, T, Taniguchi, H, Sharpless, K.B, Omura, S, Sunazuka, T. | Deposit date: | 2013-06-06 | Release date: | 2013-09-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Observation of the controlled assembly of preclick components in the in situ click chemistry generation of a chitinase inhibitor Proc.Natl.Acad.Sci.USA, 110, 2013
|
|
3WD3
| Serratia marcescens Chitinase B complexed with azide inhibitor | Descriptor: | Chitinase B, GLYCEROL, SULFATE ION, ... | Authors: | Hirose, T, Maita, N, Gouda, H, Koseki, J, Yamamoto, T, Sugawara, A, Nakano, H, Hirono, S, Shiomi, K, Watanabe, T, Taniguchi, H, Sharpless, K.B, Omura, S, Sunazuka, T. | Deposit date: | 2013-06-06 | Release date: | 2013-09-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Observation of the controlled assembly of preclick components in the in situ click chemistry generation of a chitinase inhibitor Proc.Natl.Acad.Sci.USA, 110, 2013
|
|
3WD0
| Serratia marcescens Chitinase B, tetragonal form | Descriptor: | Chitinase B, DITHIANE DIOL, GLYCEROL, ... | Authors: | Hirose, T, Maita, N, Gouda, H, Koseki, J, Yamamoto, T, Sugawara, A, Nakano, H, Hirono, S, Shiomi, K, Watanabe, T, Taniguchi, H, Sharpless, K.B, Omura, S, Sunazuka, T. | Deposit date: | 2013-06-06 | Release date: | 2013-09-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Observation of the controlled assembly of preclick components in the in situ click chemistry generation of a chitinase inhibitor Proc.Natl.Acad.Sci.USA, 110, 2013
|
|
3VV6
| Crystal Structure of beta secetase in complex with 2-amino-3-methyl-6-((1S, 2R)-2-phenylcyclopropyl)pyrimidin-4(3H)-one | Descriptor: | 2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL, ... | Authors: | Yonezawa, S, Yamamoto, T, Yamakawa, H, Muto, C, Hosono, M, Hattori, K, Higashino, K, Sakagami, M, Togame, H, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | Deposit date: | 2012-07-17 | Release date: | 2012-10-24 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Conformational restriction approach to beta-secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode J.Med.Chem., 55, 2012
|
|
3VV8
| Crystal structure of beta secetase in complex with 2-amino-3-methyl-6-((1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl)pyrimidin-4(3H)-one | Descriptor: | 2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl]pyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL | Authors: | Yonezawa, S, Yamamoto, T, Yamakawa, H, Muto, C, Hosono, M, Hattori, K, Higashino, K, Sakagami, M, Togame, H, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | Deposit date: | 2012-07-17 | Release date: | 2012-10-24 | Last modified: | 2013-09-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Conformational restriction approach to beta-secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode. J.Med.Chem., 55, 2012
|
|
3VV7
| Crystal Structure of beta secetase in complex with 2-amino-6-((1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl)-3-methylpyrimidin-4(3H)-one | Descriptor: | 2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl]-3-methylpyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL, ... | Authors: | Yonezawa, S, Yamamoto, T, Yamakawa, H, Muto, C, Hosono, M, Hattori, K, Higashino, K, Sakagami, M, Togame, H, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | Deposit date: | 2012-07-17 | Release date: | 2012-10-24 | Last modified: | 2013-09-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Conformational restriction approach to beta-secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode. J.Med.Chem., 55, 2012
|
|
3WYY
| CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH (E)-3-(4-((6-(((3s,5s,7s)-adamantan-1-yl)amino)-4-amino-5-cyanopyridin-2-yl)amino)-2-(cyanomethoxy)phenyl)-N-(2-methoxyethyl)acrylamide | Descriptor: | (2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide, Dual specificity protein kinase TTK | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Yamamoto, T, Kojima, E, Mitsuoka, Y, Tadano, G, Tagashira, S, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Ando, S, Maeda, M, Higaki, M, Yoshizawa, H, Murai, H, Nakamura, Y. | Deposit date: | 2014-09-10 | Release date: | 2015-04-08 | Last modified: | 2022-08-24 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | A unique hinge binder of extremely selective aminopyridine-based Mps1 (TTK) kinase inhibitors with cellular activity. Bioorg.Med.Chem., 23, 2015
|
|