6RQM
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5VB2
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2X8D
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![BU of 2x8d by Molmil](/molmil-images/mine/2x8d) | Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration | 分子名称: | 5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | 著者 | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | 登録日 | 2010-03-08 | 公開日 | 2010-08-11 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration. Bioorg.Med.Chem., 20, 2010
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2WX5
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![BU of 2wx5 by Molmil](/molmil-images/mine/2wx5) | Hexa-coordination of a bacteriochlorophyll cofactor in the Rhodobacter sphaeroides reaction centre | 分子名称: | BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, CARDIOLIPIN, ... | 著者 | Marsh, M, Frolov, D, Crouch, L.I, Fyfe, P.K, Robert, B, van Grondelle, R, Jones, M.R, Hadfield, A.T. | 登録日 | 2009-11-02 | 公開日 | 2010-02-09 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.63 Å) | 主引用文献 | Structural and Spectroscopic Consequences of Hexa-Coordination of a Bacteriochlorophyll Cofactor in the Rhodobacter Sphaeroides Reaction Centre Biochemistry, 49, 2010
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2X8E
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![BU of 2x8e by Molmil](/molmil-images/mine/2x8e) | Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration | 分子名称: | 5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | 著者 | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | 登録日 | 2010-03-09 | 公開日 | 2010-08-11 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration. Bioorg.Med.Chem., 20, 2010
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2X8I
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![BU of 2x8i by Molmil](/molmil-images/mine/2x8i) | Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration | 分子名称: | 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one, GLYCEROL, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | 著者 | Read, J.A, Breed, J, Haye, H, McCall, E, Otterbein, L, Vallentine, A, White, A. | 登録日 | 2010-03-09 | 公開日 | 2010-08-11 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration. Bioorg.Med.Chem., 20, 2010
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5X1F
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![BU of 5x1f by Molmil](/molmil-images/mine/5x1f) | CO bound cytochrome c oxidase without pump laser irradiation at 278K | 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 | Shimada, A, Kubo, M, Baba, S, Yamashita, K, Hirata, K, Ueno, G, Nomura, T, Kimura, T, Shinzawa-Itoh, K, Baba, J, Hatano, K, Eto, Y, Miyamoto, A, Murakami, H, Kumasaka, T, Owada, S, Tono, K, Yabashi, M, Yamaguchi, Y, Yanagisawa, S, Sakaguchi, M, Ogura, T, Komiya, R, Yan, J, Yamashita, E, Yamamoto, M, Ago, H, Yoshikawa, S, Tsukihara, T. | 登録日 | 2017-01-25 | 公開日 | 2017-08-09 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | A nanosecond time-resolved XFEL analysis of structural changes associated with CO release from cytochrome c oxidase. Sci Adv, 3, 2017
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5EDI
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![BU of 5edi by Molmil](/molmil-images/mine/5edi) | human PDE10A, 6-Chloro-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-2H-[1,2,4]triazol-3-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine, 2.20A, H3, Rfree=23.5% | 分子名称: | 6-chloranyl-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ... | 著者 | Joseph, C, Rudolph, M.G. | 登録日 | 2015-10-21 | 公開日 | 2016-03-09 | 最終更新日 | 2016-05-25 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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5TK8
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6I24
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![BU of 6i24 by Molmil](/molmil-images/mine/6i24) | Flavin Analogue Sheds Light on Light-Oxygen-Voltage Domain Mechanism | 分子名称: | 1,2-ETHANEDIOL, 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-5-O-phosphono-D-ribitol, ACETATE ION, ... | 著者 | Rizkallah, P.J, Kalvaitis, M.E, Allemann, R.K, Mart, R.J, Johnson, L.A. | 登録日 | 2018-10-31 | 公開日 | 2019-05-29 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | A Noncanonical Chromophore Reveals Structural Rearrangements of the Light-Oxygen-Voltage Domain upon Photoactivation. Biochemistry, 58, 2019
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7Z0N
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![BU of 7z0n by Molmil](/molmil-images/mine/7z0n) | Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators | 分子名称: | CALCIUM ION, GLYCEROL, IODIDE ION, ... | 著者 | Salgado-Polo, F, Clark, J.M, Macdonald, S.J.F, Barrett, T.N, Perrakis, A, Jamieson, A. | 登録日 | 2022-02-23 | 公開日 | 2022-05-04 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators. J.Med.Chem., 65, 2022
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3ZW3
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![BU of 3zw3 by Molmil](/molmil-images/mine/3zw3) | Fragment based discovery of a novel and selective PI3 Kinase inhibitor | 分子名称: | N-{6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]imidazo[1,2-a]pyridin-2-yl}acetamide, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | 著者 | Brown, D.G, Hughes, S.J, Milan, D.S, Kilty, I.C, Lewthwaite, R.A, Mathias, J.P, O'Reilly, M.A, Pannifer, A, Phelan, A, Baldock, D.A. | 登録日 | 2011-07-28 | 公開日 | 2011-09-28 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Fragment based discovery of a novel and selective PI3 kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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2Y69
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![BU of 2y69 by Molmil](/molmil-images/mine/2y69) | Bovine heart cytochrome c oxidase re-refined with molecular oxygen | 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, CHOLIC ACID, ... | 著者 | Kaila, V.R.I, Oksanen, E, Goldman, A, Verkhovsky, M.I, Sundholm, D, Wikstrom, M. | 登録日 | 2011-01-20 | 公開日 | 2011-02-23 | 最終更新日 | 2019-11-06 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | A Combined Quantum Chemical and Crystallographic Study on the Oxidized Binuclear Center of Cytochrome C Oxidase. Biochim.Biophys.Acta, 1807, 2011
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3VAP
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![BU of 3vap by Molmil](/molmil-images/mine/3vap) | Synthesis and SAR Studies of imidazo-[1,2-a]-pyrazine Aurora kinase inhibitors with improved off target kinase selectivity | 分子名称: | 3-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-6-methyl-8-[(3-{[(1R,3R)-3-methylpiperidinium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-1-ium, Aurora kinase A | 著者 | Voss, M.E, Rainka, M.P, Fleming, M, Peterson, L.H, Belanger, D.B, Siddiqui, M.A, Hruza, A, Voigt, J, Basso, A.D, Gray, K. | 登録日 | 2011-12-29 | 公開日 | 2012-05-02 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.66 Å) | 主引用文献 | Synthesis and SAR studies of imidazo-[1,2-a]-pyrazine Aurora kinase inhibitors with improved off-target kinase selectivity. Bioorg.Med.Chem.Lett., 22, 2012
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2V6L
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![BU of 2v6l by Molmil](/molmil-images/mine/2v6l) | Molecular Model of a Type III Secretion System Needle | 分子名称: | MXIH | 著者 | Deane, J.E, Roversi, P, Cordes, F.S, Johnson, S, Kenjale, R, Daniell, S, Booy, F, Picking, W.L, Picking, W.D, Blocker, A.J, Lea, S.M. | 登録日 | 2007-07-19 | 公開日 | 2007-07-31 | 最終更新日 | 2024-05-08 | 実験手法 | ELECTRON MICROSCOPY (16 Å) | 主引用文献 | Molecular model of a type III secretion system needle: Implications for host-cell sensing. Proc. Natl. Acad. Sci. U.S.A., 103, 2006
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5WTE
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![BU of 5wte by Molmil](/molmil-images/mine/5wte) | Cryo-EM structure for Hepatitis A virus full particle | 分子名称: | VP1, VP2, VP3 | 著者 | Wang, X, Zhu, L, Dang, M, Hu, Z, Gao, Q, Yuan, S, Sun, Y, Zhang, B, Ren, J, Walter, T.S, Wang, J, Fry, E.E, Stuart, D.I, Rao, Z. | 登録日 | 2016-12-11 | 公開日 | 2017-01-25 | 最終更新日 | 2024-03-27 | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | 主引用文献 | Potent neutralization of hepatitis A virus reveals a receptor mimic mechanism and the receptor recognition site Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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2W8Y
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![BU of 2w8y by Molmil](/molmil-images/mine/2w8y) | RU486 bound to the progesterone receptor in a destabilized agonistic conformation | 分子名称: | (14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one, 1,2-ETHANEDIOL, 11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE, ... | 著者 | Raaijmakers, H.C.A, Versteeg, J, Uitdehaag, J.C.M. | 登録日 | 2009-01-20 | 公開日 | 2009-04-28 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | The X-Ray Structure of Ru486 Bound to the Progesterone Receptor in a Destabilized Agonistic Conformation. J.Biol.Chem., 284, 2009
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5V4S
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![BU of 5v4s by Molmil](/molmil-images/mine/5v4s) | CryoEM Structure of a Prokaryotic Cyclic Nucleotide-Gated Ion Channel | 分子名称: | Transporter, cation channel family / cyclic nucleotide-binding domain multi-domain protein | 著者 | James, Z.M, Borst, A.J, Haitin, Y, Frenz, B, DiMaio, F, Zagotta, W.N, Veesler, D. | 登録日 | 2017-03-10 | 公開日 | 2017-04-12 | 最終更新日 | 2024-03-13 | 実験手法 | ELECTRON MICROSCOPY (4.2 Å) | 主引用文献 | CryoEM structure of a prokaryotic cyclic nucleotide-gated ion channel. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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7VRJ
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![BU of 7vrj by Molmil](/molmil-images/mine/7vrj) | STRUCTURE OF PHOTOSYNTHETIC LH1-RC SUPER-COMPLEX OF Allochromatium tepidum | 分子名称: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, ... | 著者 | Tani, K, Kobayashi, K, Hosogi, N, Ji, X.-C, Nagashima, S, Nagashima, K.V.P, Tsukatani, Y, Kanno, R, Hall, M, Yu, L.-J, Ishikawa, I, Okura, Y, Madigan, M.T, Mizoguchi, A, Humbel, B.M, Kimura, Y, Wang-Otomo, Z.-Y. | 登録日 | 2021-10-23 | 公開日 | 2022-05-04 | 最終更新日 | 2022-06-08 | 実験手法 | ELECTRON MICROSCOPY (2.81 Å) | 主引用文献 | A Ca 2+ -binding motif underlies the unusual properties of certain photosynthetic bacterial core light-harvesting complexes. J.Biol.Chem., 298, 2022
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1N5V
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![BU of 1n5v by Molmil](/molmil-images/mine/1n5v) | Crystal structure of a Monooxygenase from the gene ActVA-Orf6 of Streptomyces coelicolor in complex with the ligand Nanaomycin D | 分子名称: | 7-HYDROXY-5-METHYL-3,3A,5,11B-TETRAHYDRO-1,4-DIOXA-CYCLOPENTA[A]ANTHRACENE-2,6,11-TRIONE, ActVA-Orf6 monooxygenase | 著者 | Sciara, G, Kendrew, S.G, Miele, A.E, Marsh, N.G, Federici, L, Malatesta, F, Schimperna, G, Savino, C, Vallone, B. | 登録日 | 2002-11-07 | 公開日 | 2003-01-14 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | 主引用文献 | The structure of ActVA-Orf6, a novel type of monooxygenase involved in
actinorhodin biosynthesis Embo J., 22, 2003
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3ZJ0
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![BU of 3zj0 by Molmil](/molmil-images/mine/3zj0) | The human O-GlcNAcase C-terminal domain is a pseudo histone acetyltransferase | 分子名称: | 1,2-ETHANEDIOL, ACETYL COENZYME *A, ACETYLTRANSFERASE, ... | 著者 | Rao, F.V, Schuettelkopf, A.W, Dorfmueller, H.C, Ferenbach, A.T, Navratilova, I, van Aalten, D.M.F. | 登録日 | 2013-01-15 | 公開日 | 2013-10-16 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structure of a Bacterial Putative Acetyltransferase Defines the Fold of the Human O-Glcnacase C-Terminal Domain. Open Biol., 3, 2013
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4FE1
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![BU of 4fe1 by Molmil](/molmil-images/mine/4fe1) | Improving the Accuracy of Macromolecular Structure Refinement at 7 A Resolution | 分子名称: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ... | 著者 | Fromme, R, Adams, P.D, Fromme, P, Levitt, M, Schroeder, G.F, Brunger, A.T. | 登録日 | 2012-05-29 | 公開日 | 2012-08-15 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (4.9228 Å) | 主引用文献 | Improving the accuracy of macromolecular structure refinement at 7 A resolution. Structure, 20, 2012
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2VMF
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![BU of 2vmf by Molmil](/molmil-images/mine/2vmf) | Structural and biochemical evidence for a boat-like transition state in beta-mannosidases | 分子名称: | (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, 1,2-ETHANEDIOL, BETA-MANNOSIDASE, ... | 著者 | Tailford, L.E, Offen, W.A, Smith, N.L, Dumon, C, Moreland, C, Gratien, J, Heck, M.P, Stick, R.V, Bleriot, Y, Vasella, A, Gilbert, H.J, Davies, G.J. | 登録日 | 2008-01-25 | 公開日 | 2008-04-01 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structural and Biochemical Evidence for a Boat-Like Transition State in Beta-Mannosidases. Nat.Chem.Biol., 4, 2008
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2VOT
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![BU of 2vot by Molmil](/molmil-images/mine/2vot) | Structural and biochemical evidence for a boat-like transition state in beta-mannosidases | 分子名称: | (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium, 1,2-ETHANEDIOL, BETA-MANNOSIDASE, ... | 著者 | Tailford, L.N, Offen, W.A, Smith, N, Dumon, C, Moreland, C, Gratien, J, Heck, M.-P, Stick, R.V, Bleriot, Y, Vasella, A, Gilbert, H.J, Davies, G.J. | 登録日 | 2008-02-20 | 公開日 | 2008-04-01 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Structural and Biochemical Evidence for a Boat-Like Transition State in Beta-Mannosidases. Nat.Chem.Biol., 4, 2008
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1Q6Y
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![BU of 1q6y by Molmil](/molmil-images/mine/1q6y) | Hypothetical protein YfdW from E. coli bound to Coenzyme A | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, COENZYME A, Hypothetical protein yfdW | 著者 | Gogos, A, Gorman, J, Shapiro, L, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | 登録日 | 2003-08-14 | 公開日 | 2003-09-30 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Structure of Escherichia coli YfdW, a type III CoA transferase. Acta Crystallogr.,Sect.D, 60, 2004
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