6BKH
 
 | | BTK complex with compound 11 | | 分子名称: | N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK | | 著者 | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | | 登録日 | 2017-11-08 | | 公開日 | 2018-11-07 | | 最終更新日 | 2019-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.792 Å) | | 主引用文献 | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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5Z7J
 | | Crystal structure of a lactonase double mutant in complex with ligand l | | 分子名称: | (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one, DI(HYDROXYETHYL)ETHER, Lactonase for protein | | 著者 | Zheng, Y.Y, Liu, W.D, Chen, C.C, Guo, R.T. | | 登録日 | 2018-01-29 | | 公開日 | 2018-05-02 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Crystal Structure of a Mycoestrogen-Detoxifying Lactonase from Rhinocladiella mackenziei: Molecular Insight into ZHD Substrate Selectivity
Acs Catalysis, 8, 2018
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5Z95
 | | Structural basis for specific inhibition of highly sensitive ShHTL7 receptor | | 分子名称: | 2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-TETRAMETHYL-BUTYL)-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOX Y}-ETHOXY)-ETHANOL, GLYCEROL, Hyposensitive to light 7, ... | | 著者 | Hameed, U.S, Arold, S.T. | | 登録日 | 2018-02-02 | | 公開日 | 2018-07-25 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Structural basis for specific inhibition of the highly sensitive ShHTL7 receptor.
EMBO Rep., 19, 2018
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5E68
 | | High resolution crystal structure of LuxS - Quorum sensor molecular complex from Salmonella typhi at 1.58 Angstroms | | 分子名称: | (2R,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran, METHIONINE, S-ribosylhomocysteine lyase, ... | | 著者 | Perumal, P, Raina, R, Arockiasamy, A, SundaraBaalaji, N. | | 登録日 | 2015-10-09 | | 公開日 | 2016-10-12 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | High resolution crystal structure of LuxS - Quorum sensor molecular complex from Salmonella typhi at 1.58 Angstroms
To Be Published
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5XDQ
 | | Bovine heart cytochrome c oxidase in the fully oxidized state with pH 7.3 at 1.77 angstrom resolution | | 分子名称: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | | 著者 | Luo, F.J, Shimada, A, Hagimoto, N, Shimada, S, Shinzawa-Itoh, K, Yamashita, E, Yoshikawa, S, Tsukihara, T. | | 登録日 | 2017-03-29 | | 公開日 | 2017-07-12 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | Structure of bovine cytochrome c oxidase crystallized at a neutral pH using a fluorinated detergent.
Acta Crystallogr F Struct Biol Commun, 73, 2017
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6C2M
 | | Crystal structure of HCV NS3/4A protease variant Y56H in complex with MK-5172 | | 分子名称: | (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec ino[11,12-b]quinoxaline-8-carboxamide, NS3 protease, SULFATE ION, ... | | 著者 | Matthew, A.N, Schiffer, C.A. | | 登録日 | 2018-01-08 | | 公開日 | 2019-01-16 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.859 Å) | | 主引用文献 | Clinical signature variant of HCV NS3/4A protease uses a novel mechanism to confer resistance
To Be Published
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6QC2
 | | Ovine respiratory supercomplex I+III2 open class 2 | | 分子名称: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, Acyl carrier protein, ... | | 著者 | Letts, J.A, Sazanov, L.A. | | 登録日 | 2018-12-26 | | 公開日 | 2019-08-21 | | 最終更新日 | 2019-12-18 | | 実験手法 | ELECTRON MICROSCOPY (4.2 Å) | | 主引用文献 | Structures of Respiratory Supercomplex I+III2Reveal Functional and Conformational Crosstalk.
Mol.Cell, 75, 2019
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5EIK
 | | Structure of a Trimeric Intracellular Cation channel from C. elegans in the absence of Ca2+ | | 分子名称: | 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ACETATE ION, DECYL-BETA-D-MALTOPYRANOSIDE, ... | | 著者 | Hu, M.H, Yang, H.T, Liu, Z.F. | | 登録日 | 2015-10-30 | | 公開日 | 2016-10-05 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Pore architecture of TRIC channels and insights into their gating mechanism.
Nature, 538, 2016
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6DS0
 | | Structural Determinants of Activation and Biased Agonism at the 5-HT2B Receptor | | 分子名称: | (1S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-beta-carboline, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 5HT2B receptor, ... | | 著者 | McCorvy, J.D, Wacker, D, Wang, S, Agegnehu, B, Liu, J, Lansu, K, Tribo, A.R, Olsen, R.H.J, Che, T, Jin, J, Roth, B.L. | | 登録日 | 2018-06-13 | | 公開日 | 2018-08-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3.188 Å) | | 主引用文献 | Structural determinants of 5-HT2Breceptor activation and biased agonism.
Nat. Struct. Mol. Biol., 25, 2018
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6YVF
 | | Structure of SARS-CoV-2 Main Protease bound to AZD6482. | | 分子名称: | 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, 3C-like proteinase, CALCIUM ION, ... | | 著者 | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-04-28 | | 公開日 | 2020-05-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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5XDX
 | | Bovine heart cytochrome c oxidase in the reduced state with pH 7.3 at 1.99 angstrom resolution | | 分子名称: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | | 著者 | Luo, F.J, Shimada, A, Hagimoto, N, Shimada, S, Shinzawa-Itoh, K, Yamashita, E, Yoshikawa, S, Tsukihara, T. | | 登録日 | 2017-03-30 | | 公開日 | 2018-02-07 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Structure of bovine cytochrome c oxidase in the ligand-free reduced state at neutral pH.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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5XM2
 | | Human N-terminal domain of FACT complex subunit SPT16 | | 分子名称: | DI(HYDROXYETHYL)ETHER, FACT complex subunit SPT16, GLYCEROL | | 著者 | Xu, S, Li, H, Dou, Y, Chen, Y, Jiang, H, Lu, D, Wang, M, Su, D. | | 登録日 | 2017-05-12 | | 公開日 | 2018-05-16 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.187 Å) | | 主引用文献 | The structural basis of human Spt16 N-terminal domain interaction with histone (H3-H4)2tetramer.
Biochem.Biophys.Res.Commun., 508, 2019
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5UNR
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-[(2-aminoquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile | | 分子名称: | 3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2017-01-31 | | 公開日 | 2017-05-03 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors.
J. Med. Chem., 60, 2017
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5UO5
 | | Structure of human neuronal nitric oxide synthase heme domain in complex with (RS)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile | | 分子名称: | 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile, 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2017-01-31 | | 公開日 | 2017-05-03 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors.
J. Med. Chem., 60, 2017
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6D2L
 | | Crystal structure of human CARM1 with (S)-SKI-72 | | 分子名称: | (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide, GLYCEROL, Histone-arginine methyltransferase CARM1, ... | | 著者 | DONG, A, ZENG, H, WALKER, J.R, Hutchinson, A, Seitova, A, LUO, M, CAI, X.C, KE, W, WANG, J, SHI, C, ZHENG, W, LEE, J.P, IBANEZ, G, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | 登録日 | 2018-04-13 | | 公開日 | 2018-05-23 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | A chemical probe of CARM1 alters epigenetic plasticity against breast cancer cell invasion.
Elife, 8, 2019
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8AIG
 | | NMR structure of holo-acp | | 分子名称: | 4'-PHOSPHOPANTETHEINE, Hybrid non ribosomal peptide synthetase-polyketide synthase | | 著者 | Collin, S, Weissman, K.J, Chagot, B, Gruez, A. | | 登録日 | 2022-07-26 | | 公開日 | 2023-03-22 | | 最終更新日 | 2023-03-29 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Decrypting the programming of beta-methylation in virginiamycin M biosynthesis.
Nat Commun, 14, 2023
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6G7J
 | | Retinal isomerization in bacteriorhodopsin revealed by a femtosecond X-ray laser: 457-646 fs state structure | | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, ... | | 著者 | Nogly, P, Weinert, T, James, D, Cabajo, S, Ozerov, D, Furrer, A, Gashi, D, Borin, V, Skopintsev, P, Jaeger, K, Nass, K, Bath, P, Bosman, R, Koglin, J, Seaberg, M, Lane, T, Kekilli, D, Bruenle, S, Tanaka, T, Wu, W, Milne, C, White, T, Barty, A, Weierstall, U, Panneels, V, Nango, E, Iwata, S, Hunter, M, Schapiro, I, Schertler, G, Neutze, R, Standfuss, J. | | 登録日 | 2018-04-06 | | 公開日 | 2018-06-27 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser.
Science, 361, 2018
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5EGI
 | | Structure of a Trimeric Intracellular Cation channel from C. elegans with bound Ca2+ | | 分子名称: | CALCIUM ION, DECYL-BETA-D-MALTOPYRANOSIDE, Uncharacterized protein Y57A10A.10, ... | | 著者 | Yang, H.T, Hu, M.H, Liu, Z.F. | | 登録日 | 2015-10-27 | | 公開日 | 2016-10-05 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | | 主引用文献 | Pore architecture of TRIC channels and insights into their gating mechanism.
Nature, 538, 2016
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5XXD
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5UUI
 | | Crystal Structure of Spin-Labeled T77C TNFa | | 分子名称: | S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate, Tumor necrosis factor | | 著者 | Horanyi, P.S, Dranow, D.M, Ceska, T. | | 登録日 | 2017-02-16 | | 公開日 | 2017-08-02 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Natural Conformational Sampling of Human TNF alpha Visualized by Double Electron-Electron Resonance.
Biophys. J., 113, 2017
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6C9X
 | | THE CRYSTAL STRUCTURE OF THE alpha-Glucosidase (GH 31) FROM RUMINOCOCCUS OBEUM ATCC 29174 in complex with voglibose | | 分子名称: | (1S,2S,3R,4S,5S)-5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, CHLORIDE ION, FORMIC ACID, ... | | 著者 | Tan, K, Tesar, C, Jedrzejczak, R, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | 登録日 | 2018-01-29 | | 公開日 | 2018-03-07 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.457 Å) | | 主引用文献 | THE CRYSTAL STRUCTURE OF THE alpha-Glucosidase (GH 31) FROM RUMINOCOCCUS OBEUM ATCC 29174 in complex with voglibose
To Be Published
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1BJ9
 | | EFFECT OF UNNATURAL HEME SUBSTITUTION ON KINETICS OF ELECTRON TRANSFER IN CYTOCHROME C PEROXIDASE | | 分子名称: | CYTOCHROME C PEROXIDASE, [7,12-DEACETYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(2-)-N21,N22,N23,N24]-IRON | | 著者 | Miller, M.A, Kraut, J. | | 登録日 | 1998-07-03 | | 公開日 | 1999-01-13 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Effect of Unnatural Heme Substitution on Kinetics of Electron Transfer in Cytochrome C Peroxidase
To be Published
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6BTH
 | | Crystal structure of human cellular retinol binding protein 2 (CRBP2) in complex with 2-arachidonoylglycerol (2-AG) | | 分子名称: | 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, DI(HYDROXYETHYL)ETHER, Retinol-binding protein 2 | | 著者 | Silvaroli, J.A, Blaner, W.S, Lodowski, D.T, Golczak, M. | | 登録日 | 2017-12-06 | | 公開日 | 2018-12-12 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Retinol-binding protein 2 (RBP2) binds monoacylglycerols and modulates gut endocrine signaling and body weight.
Sci Adv, 6, 2020
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6QC6
 | | Ovine respiratory complex I FRC open class 1 | | 分子名称: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, Acyl carrier protein, ... | | 著者 | Letts, J.A, Sazanov, L.A. | | 登録日 | 2018-12-27 | | 公開日 | 2019-08-21 | | 最終更新日 | 2019-10-02 | | 実験手法 | ELECTRON MICROSCOPY (4.1 Å) | | 主引用文献 | Structures of Respiratory Supercomplex I+III2Reveal Functional and Conformational Crosstalk.
Mol.Cell, 75, 2019
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6FPH
 | | The crystal structure of P.fluorescens Kynurenine 3-monooxygenase (KMO) in complex with competitive inhibitor No. 1h | | 分子名称: | 6-chloranyl-5,7-dimethyl-4-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1,4-benzoxazin-3-one, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | 著者 | Levy, C.W, Leys, D. | | 登録日 | 2018-02-09 | | 公開日 | 2019-08-21 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | A brain-permeable inhibitor of the neurodegenerative disease target kynurenine 3-monooxygenase prevents accumulation of neurotoxic metabolites.
Commun Biol, 2, 2019
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