6GL9
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![BU of 6gl9 by Molmil](/molmil-images/mine/6gl9) | Crystal structure of JAK3 in complex with Compound 10 (FM475) | 分子名称: | (~{E})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]prop-2-enenitrile, 1,2-ETHANEDIOL, 1-phenylurea, ... | 著者 | Chaikuad, A, Forster, M, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2018-05-23 | 公開日 | 2018-06-27 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold. J. Med. Chem., 61, 2018
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3I3B
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![BU of 3i3b by Molmil](/molmil-images/mine/3i3b) | E.coli (lacz) Beta-Galactosidase (M542A) in Complex with D-Galactopyranosyl-1-on | 分子名称: | Beta-galactosidase, D-galactonolactone, DIMETHYL SULFOXIDE, ... | 著者 | Dugdale, M.L, Dymianiw, D, Minhas, B, Huber, R.E. | 登録日 | 2009-06-30 | 公開日 | 2010-05-12 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Role of Met-542 as a guide for the conformational changes of Phe-601 that occur during the reaction of β-galactosidase (Escherichia coli). Biochem.Cell Biol., 88, 2010
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3I3D
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![BU of 3i3d by Molmil](/molmil-images/mine/3i3d) | E. COLI (lacZ) BETA-GALACTOSIDASE (M542A) IN COMPLEX WITH IPTG | 分子名称: | 1-methylethyl 1-thio-beta-D-galactopyranoside, Beta-galactosidase, DIMETHYL SULFOXIDE, ... | 著者 | Dugdale, M.L, Dymianiw, D, Minhas, B, Huber, R.E. | 登録日 | 2009-06-30 | 公開日 | 2010-05-12 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Role of Met-542 as a guide for the conformational changes of Phe-601 that occur during the reaction of β-galactosidase (Escherichia coli). Biochem.Cell Biol., 88, 2010
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3I3E
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![BU of 3i3e by Molmil](/molmil-images/mine/3i3e) | E. COLI (lacZ) BETA-GALACTOSIDASE (M542A) | 分子名称: | Beta-galactosidase, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | 著者 | Dugdale, M.L, Dymianiw, D, Minhas, B, Huber, R.E. | 登録日 | 2009-06-30 | 公開日 | 2010-05-12 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Role of Met-542 as a guide for the conformational changes of Phe-601 that occur during the reaction of β-galactosidase (Escherichia coli). Biochem.Cell Biol., 88, 2010
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5OR6
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![BU of 5or6 by Molmil](/molmil-images/mine/5or6) | Crystal structures of PYR1/HAB1 in complex with synthetic analogues of Abscisic Acid | 分子名称: | (~{E})-3-(trifluoromethyl)-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]pent-2-en-4-ynoic acid, Abscisic acid receptor PYR1, MANGANESE (II) ION, ... | 著者 | Freigang, J. | 登録日 | 2017-08-15 | 公開日 | 2018-06-27 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Insights into the in Vitro and in Vivo SAR of Abscisic Acid - Exploring Unprecedented Variations of the Side Chain via Cross-Coupling-Mediated Syntheses Eur.J.Org.Chem., 2018
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6GLA
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![BU of 6gla by Molmil](/molmil-images/mine/6gla) | Crystal structure of JAK3 in complex with Compound 11 (FM481) | 分子名称: | (~{E})-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]prop-2-enenitrile, 1,2-ETHANEDIOL, 1-phenylurea, ... | 著者 | Chaikuad, A, Forster, M, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2018-05-23 | 公開日 | 2018-06-27 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold. J. Med. Chem., 61, 2018
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6EYJ
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![BU of 6eyj by Molmil](/molmil-images/mine/6eyj) | E-selectin lectin, EGF-like and two SCR domains complexed with glycomimetic ligand NV354 | 分子名称: | (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[(1~{R},2~{R})-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxycyclohexyl]oxy-oxan-4-yl]oxy-propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | 著者 | Jakob, R.P, Zihlmann, P, Preston, R.C, Varga, N, Ernst, B, Maier, T. | 登録日 | 2017-11-13 | 公開日 | 2018-11-21 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | E-selectin lectin with different glycomimetic ligands To Be Published
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6EYI
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![BU of 6eyi by Molmil](/molmil-images/mine/6eyi) | E-selectin lectin, EGF-like and two SCR domains complexed with glycomimetic ligand BW69669 | 分子名称: | (2~{R})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R})-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | 著者 | Jakob, R.P, Zihlmann, P, Preston, R.C, Varga, N, Ernst, B, Maier, T. | 登録日 | 2017-11-13 | 公開日 | 2018-11-21 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | 主引用文献 | E-selectin lectin with different glycomimetic ligands To Be Published
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2XG5
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![BU of 2xg5 by Molmil](/molmil-images/mine/2xg5) | E. coli P pilus chaperone-subunit complex PapD-PapH bound to pilus biogenesis inhibitor, pilicide 5d | 分子名称: | (2R)-2-[5-CYCLOPROPYL-6-(HYDROXYSULFANYL)-4-(NAPHTHALEN-1-YLMETHYL)-2-OXOPYRIDIN-1(2H)-YL]-3-PHENYLPROPANOIC ACID, (2R,3R)-8-CYCLOPROPYL-7-(NAPHTHALEN-1-YLMETHYL)-5-OXO-2-PHENYL-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID, CHAPERONE PROTEIN PAPD, ... | 著者 | Remaut, H, Phan, G, Buelens, F, Chorell, E, Pinkner, J.S, Edvinsson, S, Almqvist, F, Hultgren, S.J, Waksman, G. | 登録日 | 2010-05-30 | 公開日 | 2010-07-14 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Design and Synthesis of C-2 Substituted Thiazolo and Dihydrothiazolo Ring-Fused 2-Pyridones: Pilicides with Increased Antivirulence Activity. J.Med.Chem., 53, 2010
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2XG4
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![BU of 2xg4 by Molmil](/molmil-images/mine/2xg4) | E. coli P pilus chaperone-subunit complex PapD-PapH bound to pilus biogenesis inhibitor, pilicide 2c | 分子名称: | (3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-YLMETHYL)-7-(1-NAPHTHYLMETHYL)-5-OXO-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID, CHAPERONE PROTEIN PAPD, COBALT (II) ION, ... | 著者 | Remaut, H, Phan, G, Buelens, F, Chorell, E, Pinkner, J.S, Edvinsson, S, Almqvist, F, Hultgren, S.J, Waksman, G. | 登録日 | 2010-05-30 | 公開日 | 2010-07-14 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Design and Synthesis of C-2 Substituted Thiazolo and Dihydrothiazolo Ring-Fused 2-Pyridones: Pilicides with Increased Antivirulence Activity. J.Med.Chem., 53, 2010
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6EYK
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![BU of 6eyk by Molmil](/molmil-images/mine/6eyk) | E-selectin lectin, EGF-like and two SCR domains complexed with glycomimetic ligand NV355 | 分子名称: | (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R},3~{S})-3-methyl-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxy-cyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | 著者 | Jakob, R.P, Zihlmann, P, Preston, R.C, Varga, N, Ernst, B, Maier, T. | 登録日 | 2017-11-13 | 公開日 | 2018-11-21 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | 主引用文献 | E-selectin lectin with different glycomimetic ligands To Be Published
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2W0Q
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![BU of 2w0q by Molmil](/molmil-images/mine/2w0q) | E. coli copper amine oxidase in complex with Xenon | 分子名称: | CALCIUM ION, COPPER (II) ION, COPPER AMINE OXIDASE, ... | 著者 | Pirrat, P, Smith, M.A, Pearson, A.R, McPherson, M.J, Phillips, S.E.V. | 登録日 | 2008-08-20 | 公開日 | 2008-12-16 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | 主引用文献 | Structure of a Xenon Derivative of Escherichia Coli Copper Amine Oxidase: Confirmation of the Proposed Oxygen-Entry Pathway. Acta Crystallogr.,Sect.F, 64, 2008
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1MFI
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![BU of 1mfi by Molmil](/molmil-images/mine/1mfi) | CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR COMPLEXED WITH (E)-2-FLUORO-P-HYDROXYCINNAMATE | 分子名称: | 2-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROPENEOATE, PROTEIN (MACROPHAGE MIGRATION INHIBITORY FACTOR) | 著者 | Taylor, A.B, Johnson Jr, W.H, Czerwinski, R.M, Whitman, C.P, Hackert, M.L. | 登録日 | 1998-08-12 | 公開日 | 1999-06-22 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Crystal structure of macrophage migration inhibitory factor complexed with (E)-2-fluoro-p-hydroxycinnamate at 1.8 A resolution: implications for enzymatic catalysis and inhibition. Biochemistry, 38, 1999
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5MK4
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![BU of 5mk4 by Molmil](/molmil-images/mine/5mk4) | Crystal structure of the Retinoid X Receptor alpha in complex with synthetic honokiol derivative 7 and a fragment of the TIF2 co-activator. | 分子名称: | (~{E})-3-[3-(2-methyl-5-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid, CHLORIDE ION, Nuclear receptor coactivator 2, ... | 著者 | Andrei, S.A, Scheepstra, M, Brunsveld, L, Ottmann, C. | 登録日 | 2016-12-02 | 公開日 | 2017-11-08 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Ligand Dependent Switch from RXR Homo- to RXR-NURR1 Heterodimerization. ACS Chem Neurosci, 8, 2017
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6RB1
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![BU of 6rb1 by Molmil](/molmil-images/mine/6rb1) | Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 1 | 分子名称: | (~{E})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{N}-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide, 1,2-ETHANEDIOL, Casein kinase II subunit alpha, ... | 著者 | Battistutta, R, Lolli, G. | 登録日 | 2019-04-08 | 公開日 | 2020-04-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | A novel class of selective CK2 inhibitors targeting its open hinge conformation. Eur.J.Med.Chem., 195, 2020
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6RCB
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6AZ1
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![BU of 6az1 by Molmil](/molmil-images/mine/6az1) | Cryo-EM structure of the small subunit of Leishmania ribosome bound to paromomycin | 分子名称: | E-site tRNA, LACK1, MAGNESIUM ION, ... | 著者 | Shalev-Benami, M, Zhang, Y, Rozenberg, H, Matzov, D, Zimmerman, E, Bashan, A, Jaffe, C.L, Yonath, A, Skiniotis, G. | 登録日 | 2017-09-09 | 公開日 | 2017-12-06 | 最終更新日 | 2019-07-03 | 実験手法 | ELECTRON MICROSCOPY (2.7 Å) | 主引用文献 | Atomic resolution snapshot of Leishmania ribosome inhibition by the aminoglycoside paromomycin. Nat Commun, 8, 2017
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6RGS
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6SCZ
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![BU of 6scz by Molmil](/molmil-images/mine/6scz) | Mycobacterium tuberculosis alanine racemase inhibited by DCS | 分子名称: | (~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene-[(4~{R})-3-oxidanylidene-1,2-oxazolidin-4-yl]azanium, 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | 著者 | de Chiara, C, Purkiss, A, Prosser, G, Homsak, M, de Carvalho, L.P.S. | 登録日 | 2019-07-26 | 公開日 | 2020-04-01 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | 主引用文献 | D-Cycloserine destruction by alanine racemase and the limit of irreversible inhibition. Nat.Chem.Biol., 16, 2020
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1XMV
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![BU of 1xmv by Molmil](/molmil-images/mine/1xmv) | E. coli RecA in complex with MgADP | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, RecA protein | 著者 | Bell, C.E, Xing, X. | 登録日 | 2004-10-04 | 公開日 | 2005-01-04 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Crystal Structures of Escherichia coli RecA in Complex with MgADP and MnAMP-PNP(,). Biochemistry, 43, 2004
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3VD5
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![BU of 3vd5 by Molmil](/molmil-images/mine/3vd5) | E. coli (lacZ) beta-galactosidase (N460S) | 分子名称: | Beta-galactosidase, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | 著者 | Wheatley, R.W, Kappelhoff, J.C, Hahn, J.N, Dugdale, M.L, Dutkoski, M.J, Tamman, S.D, Fraser, M.E, Huber, R.E. | 登録日 | 2012-01-04 | 公開日 | 2012-04-11 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Substitution for Asn460 cripples {beta}-galactosidase (Escherichia coli) by increasing substrate affinity and decreasing transition state stability. Arch.Biochem.Biophys., 521, 2012
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3VD4
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![BU of 3vd4 by Molmil](/molmil-images/mine/3vd4) | E. coli (lacZ) beta-galactosidase (N460D) in complex with IPTG | 分子名称: | 1-methylethyl 1-thio-beta-D-galactopyranoside, Beta-galactosidase, DIMETHYL SULFOXIDE, ... | 著者 | Wheatley, R.W, Kappelhoff, J.C, Hahn, J.N, Dugdale, M.L, Dutkoski, M.J, Tamman, S.D, Fraser, M.E, Huber, R.E. | 登録日 | 2012-01-04 | 公開日 | 2012-04-11 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Substitution for Asn460 cripples {beta}-galactosidase (Escherichia coli) by increasing substrate affinity and decreasing transition state stability. Arch.Biochem.Biophys., 521, 2012
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5MJ5
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![BU of 5mj5 by Molmil](/molmil-images/mine/5mj5) | Crystal structure of the Retinoid X Receptor alpha in complex with synthetichonokiol derivative 3 and a fragment of the TIF2 co-activator. | 分子名称: | (~{E})-3-[4-oxidanyl-3-[3-(phenylmethyl)phenyl]phenyl]prop-2-enoic acid, LYS-HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-ASP-SER, Retinoic acid receptor RXR-alpha | 著者 | Andrei, S.A, Brunsveld, L, Scheepstra, M, Ottmann, C. | 登録日 | 2016-11-30 | 公開日 | 2017-11-08 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Ligand Dependent Switch from RXR Homo- to RXR-NURR1 Heterodimerization. ACS Chem Neurosci, 8, 2017
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3VD7
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![BU of 3vd7 by Molmil](/molmil-images/mine/3vd7) | E. coli (lacZ) beta-galactosidase (N460S) in complex with galactotetrazole | 分子名称: | (5R, 6S, 7S, ... | 著者 | Wheatley, R.W, Kappelhoff, J.C, Hahn, J.N, Dugdale, M.L, Dutkoski, M.J, Tamman, S.D, Fraser, M.E, Huber, R.E. | 登録日 | 2012-01-04 | 公開日 | 2012-04-11 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.87 Å) | 主引用文献 | Substitution for Asn460 cripples {beta}-galactosidase (Escherichia coli) by increasing substrate affinity and decreasing transition state stability. Arch.Biochem.Biophys., 521, 2012
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3VDB
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![BU of 3vdb by Molmil](/molmil-images/mine/3vdb) | E. coli (lacZ) beta-galactosidase (N460T) in complex with galactonolactone | 分子名称: | Beta-galactosidase, D-galactonolactone, DIMETHYL SULFOXIDE, ... | 著者 | Wheatley, R.W, Kappelhoff, J.C, Hahn, J.N, Dugdale, M.L, Dutkoski, M.J, Tamman, S.D, Fraser, M.E, Huber, R.E. | 登録日 | 2012-01-04 | 公開日 | 2012-04-11 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Substitution for Asn460 cripples {beta}-galactosidase (Escherichia coli) by increasing substrate affinity and decreasing transition state stability. Arch.Biochem.Biophys., 521, 2012
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