1TOP
 
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5EJM
 | | ThDP-Mn2+ complex of R413A variant of EcMenD soaked with 2-ketoglutarate for 35 min | | 分子名称: | (4~{R})-4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-4-oxidanyl-butanoic acid, 1,2-ETHANEDIOL, 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase, ... | | 著者 | Song, H.G, Dong, C, Chen, Y.Z, Sun, Y.R, Guo, Z.H. | | 登録日 | 2015-11-02 | | 公開日 | 2016-11-02 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Two active site arginines are critical determinants of substrate binding and catalysis in MenD, a thiamine-dependent enzyme in menaquinone biosynthesis.
Biochem. J., 2018
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5L64
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4E33
 | | X-ray Structure of the C-3'-Methyltransferase TcaB9 in Complex with S-Adenosyl-L-Homocysteine and Reduced dTDP-Sugar Substrate | | 分子名称: | (2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate, S-ADENOSYL-L-HOMOCYSTEINE, TcaB9, ... | | 著者 | Bruender, N.A, Holden, H.M. | | 登録日 | 2012-03-09 | | 公開日 | 2012-04-25 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Probing the catalytic mechanism of a C-3'-methyltransferase involved in the biosynthesis of D-tetronitrose.
Protein Sci., 21, 2012
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1UBQ
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3GWQ
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6F78
 | | Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: Application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid | | 分子名称: | 4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one, Aldo-keto reductase family 1 member C3, CHLORIDE ION, ... | | 著者 | Goyal, P, Wahlgren, W.Y, Friemann, R. | | 登録日 | 2017-12-07 | | 公開日 | 2018-04-04 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Potent and selective aldo-keto reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a bioisosteric scaffold hopping approach to flufenamic acid.
Eur J Med Chem, 150, 2018
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3GY2
 | | A comparative study on the inhibition of bovine beta-trypsin by bis-benzamidines diminazene and pentamidine by X-ray crystallography and ITC | | 分子名称: | 1,2-ETHANEDIOL, BERENIL, CALCIUM ION, ... | | 著者 | Perilo, C.S, Pereira, M.T, Santoro, M.M, Nagem, R.A.P. | | 登録日 | 2009-04-03 | | 公開日 | 2010-03-23 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | | 主引用文献 | Structural binding evidence of the trypanocidal drugs Berenil and Pentacarinate active principles to a serine protease model.
Int.J.Biol.Macromol., 46, 2010
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4LQI
 | | Yeast 20S Proteasome in complex with Vibralactone | | 分子名称: | Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, Proteasome subunit alpha type-3, ... | | 著者 | List, A, Zeiler, E, Gallastegui, N, Rusch, M, Hedberg, C, Sieber, S.A, Groll, M. | | 登録日 | 2013-07-18 | | 公開日 | 2013-12-25 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Omuralide and Vibralactone: Differences in the Proteasome-beta-Lactone-gamma-Lactam Binding Scaffold Alter Target Preferences.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4IDT
 | | Crystal Structure of NIK with 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine (T28) | | 分子名称: | 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine, Mitogen-activated protein kinase kinase kinase 14 | | 著者 | Liu, J, Sudom, A, Wang, Z. | | 登録日 | 2012-12-13 | | 公開日 | 2013-04-17 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Inhibiting NF-KB-inducing kinase (NIK): Discovery, structure-based design, synthesis, structure activity relationship, and co-crystal structures
Bioorg.Med.Chem.Lett., 23, 2013
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3GSB
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3GY5
 | | A comparative study on the inhibition of bovine beta-trypsin by bis-benzamidines diminazene and pentamidine by X-ray crystallography and ITC | | 分子名称: | 1,2-ETHANEDIOL, BERENIL, CALCIUM ION, ... | | 著者 | Perilo, C.S, Pereira, M.T, Santoro, M.M, Nagem, R.A.P. | | 登録日 | 2009-04-03 | | 公開日 | 2010-03-23 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | | 主引用文献 | Structural binding evidence of the trypanocidal drugs Berenil and Pentacarinate active principles to a serine protease model.
Int.J.Biol.Macromol., 46, 2010
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1YS1
 | | Burkholderia cepacia lipase complexed with hexylphosphonic acid (R)-2-methyl-3-phenylpropyl ester | | 分子名称: | CALCIUM ION, HEXYLPHOSPHONIC ACID (R)-2-METHYL-3-PHENYLPROPYL ESTER, Lipase | | 著者 | Mezzetti, A, Schrag, J.D, Cheong, C.S, Kazlauskas, R.J. | | 登録日 | 2005-02-06 | | 公開日 | 2005-05-17 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Mirror-Image Packing in Enantiomer Discrimination Molecular Basis for the Enantioselectivity of B.cepacia Lipase toward 2-Methyl-3-Phenyl-1-Propanol.
Chem.Biol., 12, 2005
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4BUZ
 | | SIR2 COMPLEX STRUCTURE MIXTURE OF EX-527 INHIBITOR AND REACTION PRODUCTS OR OF REACTION SUBSTRATES P53 PEPTIDE AND NAD | | 分子名称: | (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carboxamide, 1,2-ETHANEDIOL, 2'-O-ACETYL ADENOSINE-5-DIPHOSPHORIBOSE, ... | | 著者 | Weyand, M, Lakshminarasimhan, M, Gertz, M, Steegborn, C. | | 登録日 | 2013-06-24 | | 公開日 | 2013-07-17 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Ex-527 Inhibits Sirtuins by Exploiting Their Unique Nad+-Dependent Deacetylation Mechanism
Proc.Natl.Acad.Sci.USA, 110, 2013
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7U9V
 | | Integrin alpha IIB beta3 complex with BMS4-1 | | 分子名称: | (4-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid, 10E5 Fab heavy chain, 10E5 light chain, ... | | 著者 | Zhu, J, Lin, F.-Y, Zhu, J, Springer, T.A. | | 登録日 | 2022-03-11 | | 公開日 | 2022-08-17 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.25492167 Å) | | 主引用文献 | A general chemical principle for creating closure-stabilizing integrin inhibitors.
Cell, 185, 2022
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4Z3W
 | | Active site complex BamBC of Benzoyl Coenzyme A reductase in complex with 1,5 Dienoyl-CoA | | 分子名称: | 1,5 Dienoyl-CoA, Benzoyl-CoA reductase, putative, ... | | 著者 | Weinert, T, Kung, J, Weidenweber, S, Huwiler, S, Boll, M, Ermler, U. | | 登録日 | 2015-04-01 | | 公開日 | 2015-06-24 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.208 Å) | | 主引用文献 | Structural basis of enzymatic benzene ring reduction.
Nat.Chem.Biol., 11, 2015
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1PPH
 | | GEOMETRY OF BINDING OF THE NALPHA-TOSYLATED PIPERIDIDES OF M-AMIDINO-, P-AMIDINO-AND P-GUANIDINO PHENYLALANINE TO THROMBIN AND TRYPSIN: X-RAY CRYSTAL STRUCTURES OF THEIR TRYPSIN COMPLEXES AND MODELING OF THEIR THROMBIN COMPLEXES | | 分子名称: | 3-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide, CALCIUM ION, SULFATE ION, ... | | 著者 | Bode, W, Turk, D. | | 登録日 | 1991-10-24 | | 公開日 | 1994-01-31 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Geometry of binding of the N alpha-tosylated piperidides of m-amidino-, p-amidino- and p-guanidino phenylalanine to thrombin and trypsin. X-ray crystal structures of their trypsin complexes and modeling of their thrombin complexes.
FEBS Lett., 287, 1991
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4Z4Y
 | | Crystal structure of GII.10 P domain in complex with 7.5mM B antigen (trisaccharide) | | 分子名称: | 1,2-ETHANEDIOL, Capsid protein, alpha-L-fucopyranose-(1-2)-[alpha-D-galactopyranose-(1-3)]alpha-D-galactopyranose | | 著者 | Leuthold, M.M, Koromyslova, A.D, Hansman, G.S. | | 登録日 | 2015-04-02 | | 公開日 | 2015-05-27 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.797 Å) | | 主引用文献 | The sweet quartet: Binding of fucose to the norovirus capsid.
Virology, 483, 2015
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7UJK
 | | Integrin alpha IIB beta3 complex with lamifiban | | 分子名称: | 10E5 Fab heavy chain, 10E5 Fab light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Lin, F.-Y, Zhu, J, Zhu, J, Springer, T.A. | | 登録日 | 2022-03-30 | | 公開日 | 2022-08-17 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.43265581 Å) | | 主引用文献 | A general chemical principle for creating closure-stabilizing integrin inhibitors.
Cell, 185, 2022
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1CFT
 | | ANTI-P24 (HIV-1) FAB FRAGMENT CB41 COMPLEXED WITH AN EPITOPE-UNRELATED D-PEPTIDE | | 分子名称: | PROTEIN (ANTIGEN BOUND PEPTIDE), PROTEIN (IGG2A KAPPA ANTIBODY CB41 (HEAVY CHAIN)), PROTEIN (IGG2A KAPPA ANTIBODY CB41 (LIGHT CHAIN)) | | 著者 | Keitel, T, Kramer, A, Wessner, H, Scholz, C, Schneider-Mergener, J, Hoehne, W. | | 登録日 | 1999-03-19 | | 公開日 | 1999-03-31 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Crystallographic analysis of anti-p24 (HIV-1) monoclonal antibody cross-reactivity and polyspecificity.
Cell(Cambridge,Mass.), 91, 1997
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7DO7
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4BV2
 | | CRYSTAL STRUCTURE OF SIR2 IN COMPLEX WITH THE INHIBITOR EX-527, 2'-O-ACETYL-ADP-RIBOSE AND DEACETYLATED P53-PEPTIDE | | 分子名称: | (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carboxamide, 2'-O-ACETYL ADENOSINE-5-DIPHOSPHORIBOSE, CELLULAR TUMOR ANTIGEN P53, ... | | 著者 | Gertz, M, Weyand, M, Steegborn, C. | | 登録日 | 2013-06-24 | | 公開日 | 2013-07-17 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | | 主引用文献 | Ex-527 Inhibits Sirtuins by Exploiting Their Unique Nad+-Dependent Deacetylation Mechanism
Proc.Natl.Acad.Sci.USA, 110, 2013
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1Y5X
 | | tRNA-guanine Transglycosylase (TGT) in complex with 6-Amino-4-[2-(4-methoxyphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | 分子名称: | 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | | 著者 | Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G. | | 登録日 | 2004-12-03 | | 公開日 | 2005-12-13 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding
J.Mol.Biol., 370, 2007
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1YI1
 | | Crystal structure of Arabidopsis thaliana Acetohydroxyacid synthase In Complex With A Sulfonylurea Herbicide, Tribenuron methyl | | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Acetolactate synthase, ETHYL DIHYDROGEN DIPHOSPHATE, ... | | 著者 | McCourt, J.A, Pang, S.S, King-Scott, J, Guddat, L.W, Duggleby, R.G. | | 登録日 | 2005-01-10 | | 公開日 | 2006-01-17 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Herbicide-binding sites revealed in the structure of plant acetohydroxyacid synthase
Proc.Natl.Acad.Sci.Usa, 103, 2006
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1QL0
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