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8BT0
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Notum Inhibitor ARUK3005518
分子名称: (3~{a}~{S})-2,2-bis(fluoranyl)-3~{a},4-dihydro-3~{H}-pyrrolo[1,2-a]indol-1-one, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Zhao, Y, Jones, E.Y, Fish, P.
登録日2022-11-27
公開日2022-12-14
最終更新日2023-06-28
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
8BSZ
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Notum Inhibitor ARUK3005522
分子名称: (3~{a}~{R})-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Zhao, Y, Jones, E.Y, Fish, P.
登録日2022-11-27
公開日2022-12-14
最終更新日2023-06-28
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
8BTA
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Notum Inhibitor ARUK3004308
分子名称: 1,2-ETHANEDIOL, 1-(4-chloranyl-2,3-dihydroindol-1-yl)ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Zhao, Y, Jones, E.Y, Fish, P.
登録日2022-11-28
公開日2022-12-14
最終更新日2023-06-28
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
8BTH
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Notum Inhibitor ARUK3004552
分子名称: 1,2-ETHANEDIOL, 1-(2,3-dihydroindol-1-yl)prop-2-en-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Zhao, Y, Jones, E.Y, Fish, P.
登録日2022-11-28
公開日2022-12-14
最終更新日2023-06-28
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
8BT8
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Notum Inhibitor ARUK3004048
分子名称: 1,2-ETHANEDIOL, 1-indol-1-ylethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Zhao, Y, Jones, E.Y, Fish, P.
登録日2022-11-28
公開日2022-12-28
最終更新日2023-07-19
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
5WGS
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Crystal Structure of MalA' H253F, premalbrancheamide complex
分子名称: (5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ...
著者Fraley, A.E, Smith, J.L.
登録日2017-07-14
公開日2017-08-16
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids.
J. Am. Chem. Soc., 139, 2017
6CY6
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Crystal structure of spermidine/spermine N-acetyltransferase SpeG from Escherichia coli in complex with tris(hydroxymethyl)aminomethane.
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
著者Filippova, E.V, Minasov, G, Kiryukhina, O, Anderson, W.F, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2018-04-04
公開日2018-04-18
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Analysis of crystalline and solution states of ligand-free spermidine N-acetyltransferase (SpeG) from Escherichia coli.
Acta Crystallogr D Struct Biol, 75, 2019
5WGR
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Crystal Structure of Wild-type MalA', premalbrancheamide complex
分子名称: (5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ...
著者Fraley, A.E, Smith, J.L.
登録日2017-07-14
公開日2017-08-16
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.362 Å)
主引用文献Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids.
J. Am. Chem. Soc., 139, 2017
1P8Q
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Structural and Functional Importance of First-Shell Metal Ligands in the Binuclear Cluster of Arginase I.
分子名称: Arginase 1, GLYCEROL, MANGANESE (II) ION
著者Cama, E, Emig, F.A, Ash, D.E, Christianson, D.W.
登録日2003-05-07
公開日2003-06-17
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Structural and functional importance of first-shell metal ligands in the binuclear manganese cluster of arginase I
Biochemistry, 42, 2003
5BWH
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Structure of H200C variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with HPCA at 1.46 Ang resolution
分子名称: 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID, CALCIUM ION, CHLORIDE ION, ...
著者Kovaleva, E.G, Lipscomb, J.D.
登録日2015-06-08
公開日2015-10-28
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献A Long-Lived Fe(III)-(Hydroperoxo) Intermediate in the Active H200C Variant of Homoprotocatechuate 2,3-Dioxygenase: Characterization by Mossbauer, Electron Paramagnetic Resonance, and Density Functional Theory Methods.
Inorg.Chem., 54, 2015
2AHV
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Crystal Structure of Acyl-CoA transferase from E. coli O157:H7 (YdiF)-thioester complex with CoA- 1
分子名称: COENZYME A, putative enzyme YdiF
著者Rangarajan, E.S, Li, Y, Ajamian, E, Iannuzzi, P, Kernaghan, S.D, Fraser, M.E, Cygler, M, Matte, A, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI)
登録日2005-07-28
公開日2005-11-01
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystallographic trapping of the glutamyl-CoA thioester intermediate of family I CoA transferases.
J.Biol.Chem., 280, 2005
1E1X
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HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR NU6027
分子名称: 6-CYCLOHEXYLMETHYLOXY-5-NITROSO-PYRIMIDINE-2,4-DIAMINE, CYCLIN-DEPENDENT PROTEIN KINASE 2
著者Endicott, J.A, Noble, M.E.M, Johnson, L.N.
登録日2000-05-11
公開日2001-05-10
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Identification of Novel Purine and Pyrimidine Cyclin-Dependent Kinase Inhibitors with Distinct Molecular Interactions and Tumor Cell Growth Inhibition Profiles.
J.Med.Chem., 43, 2000
4PLE
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Human Nuclear Receptor Liver Receptor Homologue-1, LRH-1, Bound to an E. Coli Phospholipid and a Fragment of TIF-2
分子名称: 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, L-ALPHA-PHOSPHATIDYL-BETA-OLEOYL-GAMMA-PALMITOYL-PHOSPHATIDYLETHANOLAMINE, Nuclear receptor coactivator 2, ...
著者Ortlund, E.A, Musille, P.M.
登録日2014-05-16
公開日2015-12-16
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.752 Å)
主引用文献Unexpected Allosteric Network Contributes to LRH-1 Co-regulator Selectivity.
J.Biol.Chem., 291, 2016
1Z0C
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Crystal Structure of A. fulgidus Lon proteolytic domain D508A mutant
分子名称: Putative protease La homolog type
著者Botos, I, Melnikov, E.E, Cherry, S, Kozlov, S, Makhovskaya, O.V, Tropea, J.E, Gustchina, A, Rotanova, T.V, Wlodawer, A.
登録日2005-03-01
公開日2005-08-02
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Atomic-resolution Crystal Structure of the Proteolytic Domain of Archaeoglobus fulgidus Lon Reveals the Conformational Variability in the Active Sites of Lon Proteases
J.Mol.Biol., 351, 2005
1DTT
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BU of 1dtt by Molmil
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH PETT-2 (PETT130A94)
分子名称: HIV-1 RT A-CHAIN, HIV-1 RT B-CHAIN, N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA
著者Ren, J, Diprose, J, Warren, J, Esnouf, R.M, Bird, L.E, Ikemizu, S, Slater, M, Milton, J, Balzarini, J, Stuart, D.I, Stammers, D.K.
登録日2000-01-13
公開日2000-04-02
最終更新日2014-11-12
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Phenylethylthiazolylthiourea (PETT) non-nucleoside inhibitors of HIV-1 and HIV-2 reverse transcriptases. Structural and biochemical analyses.
J.Biol.Chem., 275, 2000
1Q3C
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Crystal structure of the DNA repair enzyme endonuclease-VIII (Nei) from E. coli: The E2A mutant at 2.3 resolution.
分子名称: Endonuclease VIII, GLYCEROL, MAGNESIUM ION, ...
著者Golan, G, Zharkov, D.O, Feinberg, H, Fernandes, A.S, Zaika, E.I, Kycia, J.H, Grollman, A.P, Shoham, G.
登録日2003-07-29
公開日2004-08-03
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure of the uncomplexed DNA repair enzyme endonuclease VIII indicates significant interdomain flexibility.
Nucleic Acids Res., 33, 2005
2PI8
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Crystal structure of E. coli MltA with bound chitohexaose
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Membrane-bound lytic murein transglycosylase A, PHOSPHATE ION
著者van Straaten, K.E, Barends, T.R.M, Dijkstra, B.W, Thunnissen, A.M.W.H.
登録日2007-04-13
公開日2007-05-08
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Structure of Escherichia coli Lytic transglycosylase MltA with bound chitohexaose: implications for peptidoglycan binding and cleavage
J.Biol.Chem., 282, 2007
1E1Y
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Flavopiridol inhibits glycogen phosphorylase by binding at the inhibitor site
分子名称: 2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL-PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE, GLYCOGEN PHOSPHORYLASE, MUSCLE FORM, ...
著者Oikonomakos, N.G, Zographos, S.E, Skamnaki, V.T, Tsitsanou, K.E, Johnson, L.N.
登録日2000-05-11
公開日2000-05-17
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Flavopiridol Inhibits Glycogen Phosphorylase by Binding at the Inhibitor Site
J.Biol.Chem., 275, 2000
1GU6
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Structure of the Periplasmic Cytochrome c Nitrite Reductase from Escherichia coli
分子名称: CALCIUM ION, CYTOCHROME C552, GLYCEROL, ...
著者Bamford, V.A, Angove, H.C, Seward, H.E, Thomson, A.J, Cole, J.A, Butt, J.N, Hemmings, A.M, Richardson, D.J.
登録日2002-01-24
公開日2002-03-08
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure and Spectroscopy of the Periplasmic Cytochrome C Nitrite Reductase from Escherichia Coli
Biochemistry, 41, 2002
7LJ1
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Human Prx1-Srx Decameric Complex
分子名称: 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, DI(HYDROXYETHYL)ETHER, ...
著者Forshaw, T.E, Reisz, J.A, Nelson, K.J, Gumpena, R, Lawson, J.R, Jonsson, T, Wu, H, Clodfelter, J.E, Johnson, L, Furdui, C.M, Lowther, W.T.
登録日2021-01-28
公開日2021-07-14
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.97 Å)
主引用文献Specificity of Human Sulfiredoxin for Reductant and Peroxiredoxin Oligomeric State.
Antioxidants (Basel), 10, 2021
1JDS
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5'-DEOXY-5'-METHYLTHIOADENOSINE PHOSPHORYLASE COMPLEX WITH PHOSPHATE (SPACE GROUP P21)
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5'-METHYLTHIOADENOSINE PHOSPHORYLASE, PHOSPHATE ION
著者Appleby, T.C, Mathews, I.I, Porcelli, M, Cacciapuoti, G, Ealick, S.E.
登録日2001-06-15
公開日2001-10-26
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Three-dimensional structure of a hyperthermophilic 5'-deoxy-5'-methylthioadenosine phosphorylase from Sulfolobus solfataricus.
J.Biol.Chem., 276, 2001
4ZTT
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Crystal structures of ferritin mutants reveal diferric-peroxo intermediates
分子名称: Bacterial non-heme ferritin, FE (II) ION, FE (III) ION, ...
著者Kim, S, Park, Y.H, Jung, S.W, Seok, J.H, Chung, Y.B, Lee, D.B, Gowda, G, Lee, J.H, Han, H.R, Cho, A.E, Lee, C, Chung, M.S, Kim, K.H.
登録日2015-05-15
公開日2016-06-15
最終更新日2020-02-19
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Structural Basis of Novel Iron-Uptake Route and Reaction Intermediates in Ferritins from Gram-Negative Bacteria.
J. Mol. Biol., 428, 2016
1JDV
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CRYSTAL STRUCTURE OF 5'-DEOXY-5'-METHYLTHIOADENOSINE PHOSPHORYLASE COMPLEXED WITH ADENOSINE AND SULFATE ION
分子名称: 5'-METHYLTHIOADENOSINE PHOSPHORYLASE, ADENOSINE, SULFATE ION
著者Appleby, T.C, Mathews, I.I, Porcelli, M, Cacciapuoti, G, Ealick, S.E.
登録日2001-06-15
公開日2001-10-26
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Three-dimensional structure of a hyperthermophilic 5'-deoxy-5'-methylthioadenosine phosphorylase from Sulfolobus solfataricus.
J.Biol.Chem., 276, 2001
5D80
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Crystal Structure of Yeast V1-ATPase in the Autoinhibited Form
分子名称: V-type proton ATPase catalytic subunit A, V-type proton ATPase subunit B, V-type proton ATPase subunit D, ...
著者Oot, R.A, Kane, P.M, Berry, E.A, Wilkens, S.
登録日2015-08-14
公開日2016-06-08
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (6.202 Å)
主引用文献Crystal structure of yeast V1-ATPase in the autoinhibited state.
Embo J., 35, 2016
2P15
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Crystal structure of the ER alpha ligand binding domain with the agonist ortho-trifluoromethylphenylvinyl estradiol
分子名称: (17BETA)-17-{(E)-2-[2-(TRIFLUOROMETHYL)PHENYL]VINYL}ESTRA-1(10),2,4-TRIENE-3,17-DIOL, Estrogen receptor, GRIP peptide
著者Bruning, J.B, Nettles, K.W, Greene, G.L, Kim, Y.
登録日2007-03-02
公開日2007-05-01
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Structural plasticity in the oestrogen receptor ligand-binding domain.
Embo Rep., 8, 2007

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