4BE7
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![BU of 4be7 by Molmil](/molmil-images/mine/4be7) | MUTANT (K220R) OF THE HSDR SUBUNIT OF THE ECOR124I RESTRICTION ENZYME IN COMPLEX WITH ATP | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, PHOSPHATE ION, ... | 著者 | Csefalvay, E, Lapkouski, M, Guzanova, A, Csefalvay, L, Baikova, T, Shevelev, I, Janscak, P, Smatanova, I.K, Panjikar, S, Carey, J, Weiserova, M, Ettrich, R. | 登録日 | 2013-03-06 | 公開日 | 2014-03-26 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.744 Å) | 主引用文献 | Functional Coupling of Duplex Translocation to DNA Cleavage in a Type I Restriction Enzyme. Plos One, 10, 2015
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4BBQ
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![BU of 4bbq by Molmil](/molmil-images/mine/4bbq) | Crystal structure of the CXXC and PHD domain of Human Lysine-specific Demethylase 2A (KDM2A)(FBXL11) | 分子名称: | 1,2-ETHANEDIOL, LYSINE-SPECIFIC DEMETHYLASE 2A, ZINC ION | 著者 | Allerston, C.K, Watson, A.A, Edlich, C, Li, B, Chen, Y, Ball, L, Krojer, T, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Laue, E.D, Gileadi, O. | 登録日 | 2012-09-27 | 公開日 | 2012-10-10 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | 主引用文献 | Crystal Structure of the Cxxc and Phd Domain of Human Lysine-Specific Demethylase 2A (Kdm2A)(Fbxl11) To be Published
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8EIE
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4B22
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![BU of 4b22 by Molmil](/molmil-images/mine/4b22) | Unprecedented sculpting of DNA at abasic sites by DNA glycosylase homolog Mag2 | 分子名称: | 5'-D(*CP*GP*AP*TP*GP*GP*GP*TP*AP*GP*CP)-3', 5'-D(*GP*CP*TP*AP*CP*(3DR)P*CP*AP*TP*CP*GP)-3', MAG2, ... | 著者 | Dalhus, B, Nilsen, L, Korvald, H, Huffman, J, Forstrom, R.J, McMurray, C.T, Alseth, I, Tainer, J.A, Bjoras, M. | 登録日 | 2012-07-12 | 公開日 | 2013-01-09 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Sculpting of DNA at Abasic Sites by DNA Glycosylase Homolog Mag2. Structure, 21, 2013
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4BJ9
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![BU of 4bj9 by Molmil](/molmil-images/mine/4bj9) | Crystal structure of human tankyrase 2 in complex with EB-47 | 分子名称: | 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide, GLYCEROL, SULFATE ION, ... | 著者 | Haikarainen, T, Narwal, M, Lehtio, L. | 登録日 | 2013-04-17 | 公開日 | 2013-12-11 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Evaluation and Structural Basis for the Inhibition of Tankyrases by Parp Inhibitors Acs Med.Chem.Lett., 5, 2014
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4BBX
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![BU of 4bbx by Molmil](/molmil-images/mine/4bbx) | Discovery of a potent, selective and orally active PDE10A inhibitor for the treatment of schizophrenia | 分子名称: | 4-[3-[1-[(2S)-2-methoxypropyl]pyrazol-4-yl]-2-methyl-imidazo[1,2-a]pyrazin-8-yl]morpholine, CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, ... | 著者 | Bartolome-Nebreda, J.M, Conde-Ceide, S, Delgado, F, Martin, M.L, Martinez-Viturro, C.M, Pastor, J, Tong, H.M, Iturrino, L, Macdonald, G.J, Sanderson, W, Megens, A, Langlois, X, Somers, M, Vanhoof, G. | 登録日 | 2012-09-28 | 公開日 | 2013-10-16 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Discovery of a Potent, Selective and Orally Active Pde10A Inhibitor for the Potential Treatment of Schizophrenia. J.Med.Chem., 57, 2014
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6CO8
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![BU of 6co8 by Molmil](/molmil-images/mine/6co8) | Structure of Zika virus at a resolution of 3.1 Angstrom | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, E protein, M protein | 著者 | Sevvana, M, Long, F, Miller, A.J, Klose, T, Buda, G, Sun, L, Kuhn, R.J, Rossmann, M.R. | 登録日 | 2018-03-12 | 公開日 | 2018-07-04 | 最終更新日 | 2020-07-29 | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | 主引用文献 | Refinement and Analysis of the Mature Zika Virus Cryo-EM Structure at 3.1 angstrom Resolution. Structure, 26, 2018
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4AN3
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![BU of 4an3 by Molmil](/molmil-images/mine/4an3) | Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, MAGNESIUM ION, ... | 著者 | Rice, K.D, Aay, N, Anand, N.K, Blazey, C.M, Bowles, O.J, Bussenius, J, Costanzo, S, Curtis, J.K, Defina, S.C, Dubenko, L, Engst, S, Joshi, A.A, Kennedy, A.R, Kim, A.I, Koltun, E.S, Lougheed, J.C, Manalo, J.C.L, Martini, J.F, Nuss, J.M, Peto, C.J, Tsang, T.H, Yu, P, Johnston, S. | 登録日 | 2012-03-15 | 公開日 | 2012-12-19 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Novel Carboxamide-Based Allosteric Mek Inhibitors: Discovery and Optimization Efforts Toward Xl518 (Gdc-0973) Acs Med.Chem.Lett., 3, 2012
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417D
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![BU of 417d by Molmil](/molmil-images/mine/417d) | A THYMINE-LIKE BASE ANALOGUE FORMS WOBBLE PAIRS WITH ADENINE | 分子名称: | DNA (5'-D(*CP*AP*CP*GP*(C46)P*G)-3') | 著者 | Lin, P.K.T, Schuerman, M.H, Moore, G.S, Van Meervelt, L, Loakes, D, Brown, D.M, Moore, M.H. | 登録日 | 1998-07-15 | 公開日 | 1998-09-30 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | A thymine-like base analogue forms wobble pairs with adenine in a Z-DNA duplex. J.Mol.Biol., 282, 1998
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432D
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![BU of 432d by Molmil](/molmil-images/mine/432d) | D(GGCCAATTGG) COMPLEXED WITH DAPI | 分子名称: | 6-AMIDINE-2-(4-AMIDINO-PHENYL)INDOLE, DNA (5'-D(*GP*GP*CP*CP*AP*AP*TP*TP*GP*G)-3') | 著者 | Vlieghe, D, Van Meervelt, L. | 登録日 | 1998-10-14 | 公開日 | 1999-12-18 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | 主引用文献 | Crystal structure of d(GGCCAATTGG) complexed with DAPI reveals novel binding mode. Biochemistry, 38, 1999
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4AK7
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![BU of 4ak7 by Molmil](/molmil-images/mine/4ak7) | Crystal structure of BpGH117_E303Q in complex with neoagarobiose | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, ANHYDRO-ALPHA-L-GALACTOSIDASE, ... | 著者 | Hehemann, J.H, Smyth, L, Yadav, A, Vocadlo, D.J, Boraston, A.B. | 登録日 | 2012-02-21 | 公開日 | 2012-03-14 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Analysis of Keystone Enzyme in Agar Hydrolysis Provides Insight Into the Degradation (of a Polysaccharide from) Red Seaweeds. J.Biol.Chem., 287, 2012
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4A16
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![BU of 4a16 by Molmil](/molmil-images/mine/4a16) | Structure of mouse Acetylcholinesterase complex with Huprine derivative | 分子名称: | (1-{4-[(7S,11S)-12-AMINO-3-CHLORO-6,7,10,11-TETRAHYDRO-7,11-METHANOCYCLOOCTA[B]QUINOLIN-9-YL]BUTYL}-1H-1,2,3-TRIAZOL-4-YL)METHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | 著者 | Carletti, E, Colletier, J.P, Nachon, F, Weik, M, Ronco, C, Jean, L, Renard, P.Y. | 登録日 | 2011-09-14 | 公開日 | 2012-03-28 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Huprine Derivatives as Sub-Nanomolar Human Acetylcholinesterase Inhibitors: From Rational Design to Validation by X-Ray Crystallography. Chemmedchem, 7, 2012
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8ER5
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![BU of 8er5 by Molmil](/molmil-images/mine/8er5) | Crystal Structure of NlpC/P60 domain from Clostridium innocuum NlpC/P60 domain-containing protein CI_01448. | 分子名称: | 1,2-ETHANEDIOL, GLYCEROL, NlpC/P60 domain-containing protein, ... | 著者 | Minasov, G, Shuvalova, L, Dubrovska, I, Wiersum, G, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2022-10-11 | 公開日 | 2023-10-18 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | Crystal Structure of NlpC/P60 domain from Clostridium innocuum NlpC/P60 domain-containing protein CI_01448. To Be Published
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6QZ7
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![BU of 6qz7 by Molmil](/molmil-images/mine/6qz7) | Structure of MBP-Mcl-1 in complex with compound 8b | 分子名称: | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ... | 著者 | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | 登録日 | 2019-03-11 | 公開日 | 2019-08-07 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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6QZB
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![BU of 6qzb by Molmil](/molmil-images/mine/6qzb) | Structure of Mcl-1 in complex with compound 8d | 分子名称: | (2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | 著者 | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | 登録日 | 2019-03-11 | 公開日 | 2019-08-07 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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6R1F
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![BU of 6r1f by Molmil](/molmil-images/mine/6r1f) | Crystal structure of the ferric enterobactin receptor mutant R480A from Pseudomonas aeruginosa (PfeA) in complex with enterobactin | 分子名称: | FE (III) ION, Ferric enterobactin receptor, N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(2,3-dihydroxybenzamide) | 著者 | Moynie, L, Naismith, J.H. | 登録日 | 2019-03-14 | 公開日 | 2019-04-10 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (3.11 Å) | 主引用文献 | The complex of ferric-enterobactin with its transporter from Pseudomonas aeruginosa suggests a two-site model. Nat Commun, 10, 2019
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4AA6
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![BU of 4aa6 by Molmil](/molmil-images/mine/4aa6) | The oestrogen receptor recognizes an imperfectly palindromic response element through an alternative side-chain conformation | 分子名称: | 5'-D(*CP*TP*AP*AP*GP*TP*CP*AP*CP*AP*GP*TP*GP*AP *CP*CP*TP*G)-3', 5'-D(*TP*CP*AP*GP*GP*TP*CP*AP*CP*TP*GP*TP*GP*AP *CP*TP*TP*A)-3', ESTROGEN RECEPTOR, ... | 著者 | Schwabe, J.W, Chapman, L, Rhodes, D. | 登録日 | 2011-11-30 | 公開日 | 2011-12-14 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | The oestrogen receptor recognizes an imperfectly palindromic response element through an alternative side-chain conformation. Structure, 3, 1995
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6QX3
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![BU of 6qx3 by Molmil](/molmil-images/mine/6qx3) | Influenza A virus (A/NT/60/1968) polymerase Hetermotrimer in complex with 3'5' cRNA promoter and Nb8205 | 分子名称: | Nb8205, Polymerase acidic protein, Polymerase basic protein 2, ... | 著者 | Carrique, L, Keown, J.R, Fan, H, Fodor, E, Grimes, J.M. | 登録日 | 2019-03-07 | 公開日 | 2019-09-04 | 最終更新日 | 2024-05-15 | 実験手法 | ELECTRON MICROSCOPY (3.79 Å) | 主引用文献 | Structures of influenza A virus RNA polymerase offer insight into viral genome replication. Nature, 573, 2019
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6QXJ
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![BU of 6qxj by Molmil](/molmil-images/mine/6qxj) | Structure of MBP-Mcl-1 in complex with compound 6a | 分子名称: | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid, Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ... | 著者 | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | 登録日 | 2019-03-07 | 公開日 | 2019-08-07 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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4A6B
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![BU of 4a6b by Molmil](/molmil-images/mine/4a6b) | Stereoselective Synthesis, X-ray Analysis, and Biological Evaluation of a New Class of Lactam Based HIV-1 Protease Inhibitors | 分子名称: | METHYL ((S)-1-(2-([1,1'-BIPHENYL]-4-YLMETHYL)-2-(3-((3S,4S)-3-BENZYL-4-HYDROXY-1-((1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)-2-OXOPYRROLIDIN-3-YL)PROPYL)HYDRAZINYL)-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE, POL PROTEIN | 著者 | Wu, X, Ohrngren, P, Joshi, A.A, Trejos, A, Persson, M, Unge, J, Arvela, R.K, Wallberg, H, Vrang, L, Rosenquist, A, Samuelsson, B.B, Unge, J, Larhed, M. | 登録日 | 2011-11-01 | 公開日 | 2012-05-09 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Synthesis, X-Ray Analysis, and Biological Evaluation of a New Class of Stereopure Lactam-Based HIV-1 Protease Inhibitors. J.Med.Chem., 55, 2012
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6QXR
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![BU of 6qxr by Molmil](/molmil-images/mine/6qxr) | 4'-phosphopantetheinyl transferase PptAb from Mycobacterium abscessus at pH 8.5 with Mn2+ and CoA. | 分子名称: | CALCIUM ION, COENZYME A, MANGANESE (II) ION, ... | 著者 | Nguyen, M.C, Mourey, L, Pedelacq, J.D. | 登録日 | 2019-03-07 | 公開日 | 2020-03-25 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Conformational flexibility of coenzyme A and its impact on the post-translational modification of acyl carrier proteins by 4'-phosphopantetheinyl transferases. Febs J., 287, 2020
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4AJF
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![BU of 4ajf by Molmil](/molmil-images/mine/4ajf) | Identification and structural characterization of PDE10 fragment inhibitors | 分子名称: | CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, MAGNESIUM ION, ... | 著者 | Johansson, P, Albert, J.S, Spadola, L, Akerud, T, Back, E, Hillertz, P, Horsefeld, R, Scott, C, Spear, N, Tian, G, Tigerstrom, A, Aharony, D, Geschwindner, S. | 登録日 | 2012-02-16 | 公開日 | 2013-03-06 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Identification and Structural Characterization of Pde10 Fragment Inhibitors To be Published
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8EVG
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8ESI
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![BU of 8esi by Molmil](/molmil-images/mine/8esi) | Bile Salt Hydrolase from B. longum with covalent inhibitor bound | 分子名称: | (1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-1-[(2R)-6-fluoro-5-oxohexan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl hydrogen sulfate (non-preferred name), Conjugated bile acid hydrolase | 著者 | Walker, M.E, Lim, L, Redinbo, M.R. | 登録日 | 2022-10-14 | 公開日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Structural diversity of bile salt hydrolases reveals rationale for substrate selectivity To Be Published
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4A10
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![BU of 4a10 by Molmil](/molmil-images/mine/4a10) | Apo-structure of 2-octenoyl-CoA carboxylase reductase CinF from streptomyces sp. | 分子名称: | OCTENOYL-COA REDUCTASE/CARBOXYLASE | 著者 | Quade, N, Huo, L, Rachid, S, Heinz, D.W, Muller, R. | 登録日 | 2011-09-13 | 公開日 | 2011-12-07 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Unusual Carbon Fixation Giving Rise to Diverse Polyketide Extender Units Nat.Chem.Biol., 8, 2011
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