8BT0
 
 | | Notum Inhibitor ARUK3005518 | | Descriptor: | (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, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2022-11-27 | | Release date: | 2022-12-14 | | Last modified: | 2023-06-28 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
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8BSZ
 | | Notum Inhibitor ARUK3005522 | | Descriptor: | (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, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2022-11-27 | | Release date: | 2022-12-14 | | Last modified: | 2023-06-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
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8BTA
 | | Notum Inhibitor ARUK3004308 | | Descriptor: | 1,2-ETHANEDIOL, 1-(4-chloranyl-2,3-dihydroindol-1-yl)ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2022-11-28 | | Release date: | 2022-12-14 | | Last modified: | 2023-06-28 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
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8BTH
 | | Notum Inhibitor ARUK3004552 | | Descriptor: | 1,2-ETHANEDIOL, 1-(2,3-dihydroindol-1-yl)prop-2-en-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2022-11-28 | | Release date: | 2022-12-14 | | Last modified: | 2023-06-28 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
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8BT8
 | | Notum Inhibitor ARUK3004048 | | Descriptor: | 1,2-ETHANEDIOL, 1-indol-1-ylethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2022-11-28 | | Release date: | 2022-12-28 | | Last modified: | 2023-07-19 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
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5WGS
 | | Crystal Structure of MalA' H253F, premalbrancheamide complex | | Descriptor: | (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, ... | | Authors: | Fraley, A.E, Smith, J.L. | | Deposit date: | 2017-07-14 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids.
J. Am. Chem. Soc., 139, 2017
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6CY6
 | | Crystal structure of spermidine/spermine N-acetyltransferase SpeG from Escherichia coli in complex with tris(hydroxymethyl)aminomethane. | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Filippova, E.V, Minasov, G, Kiryukhina, O, Anderson, W.F, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2018-04-04 | | Release date: | 2018-04-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Analysis of crystalline and solution states of ligand-free spermidine N-acetyltransferase (SpeG) from Escherichia coli.
Acta Crystallogr D Struct Biol, 75, 2019
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5WGR
 | | Crystal Structure of Wild-type MalA', premalbrancheamide complex | | Descriptor: | (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, ... | | Authors: | Fraley, A.E, Smith, J.L. | | Deposit date: | 2017-07-14 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.362 Å) | | Cite: | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids.
J. Am. Chem. Soc., 139, 2017
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1P8Q
 | | Structural and Functional Importance of First-Shell Metal Ligands in the Binuclear Cluster of Arginase I. | | Descriptor: | Arginase 1, GLYCEROL, MANGANESE (II) ION | | Authors: | Cama, E, Emig, F.A, Ash, D.E, Christianson, D.W. | | Deposit date: | 2003-05-07 | | Release date: | 2003-06-17 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structural and functional importance of first-shell metal ligands in the binuclear
manganese cluster of arginase I
Biochemistry, 42, 2003
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5BWH
 | | Structure of H200C variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with HPCA at 1.46 Ang resolution | | Descriptor: | 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Kovaleva, E.G, Lipscomb, J.D. | | Deposit date: | 2015-06-08 | | Release date: | 2015-10-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | 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
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2AHV
 | | Crystal Structure of Acyl-CoA transferase from E. coli O157:H7 (YdiF)-thioester complex with CoA- 1 | | Descriptor: | COENZYME A, putative enzyme YdiF | | Authors: | 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) | | Deposit date: | 2005-07-28 | | Release date: | 2005-11-01 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystallographic trapping of the glutamyl-CoA thioester intermediate of family I CoA transferases.
J.Biol.Chem., 280, 2005
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1E1X
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4PLE
 | | Human Nuclear Receptor Liver Receptor Homologue-1, LRH-1, Bound to an E. Coli Phospholipid and a Fragment of TIF-2 | | Descriptor: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, L-ALPHA-PHOSPHATIDYL-BETA-OLEOYL-GAMMA-PALMITOYL-PHOSPHATIDYLETHANOLAMINE, Nuclear receptor coactivator 2, ... | | Authors: | Ortlund, E.A, Musille, P.M. | | Deposit date: | 2014-05-16 | | Release date: | 2015-12-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.752 Å) | | Cite: | Unexpected Allosteric Network Contributes to LRH-1 Co-regulator Selectivity.
J.Biol.Chem., 291, 2016
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1Z0C
 | | Crystal Structure of A. fulgidus Lon proteolytic domain D508A mutant | | Descriptor: | Putative protease La homolog type | | Authors: | Botos, I, Melnikov, E.E, Cherry, S, Kozlov, S, Makhovskaya, O.V, Tropea, J.E, Gustchina, A, Rotanova, T.V, Wlodawer, A. | | Deposit date: | 2005-03-01 | | Release date: | 2005-08-02 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | 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
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1DTT
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH PETT-2 (PETT130A94) | | Descriptor: | HIV-1 RT A-CHAIN, HIV-1 RT B-CHAIN, N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA | | Authors: | 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. | | Deposit date: | 2000-01-13 | | Release date: | 2000-04-02 | | Last modified: | 2014-11-12 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Phenylethylthiazolylthiourea (PETT) non-nucleoside inhibitors of HIV-1 and HIV-2 reverse transcriptases. Structural and biochemical analyses.
J.Biol.Chem., 275, 2000
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1Q3C
 | | Crystal structure of the DNA repair enzyme endonuclease-VIII (Nei) from E. coli: The E2A mutant at 2.3 resolution. | | Descriptor: | Endonuclease VIII, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Golan, G, Zharkov, D.O, Feinberg, H, Fernandes, A.S, Zaika, E.I, Kycia, J.H, Grollman, A.P, Shoham, G. | | Deposit date: | 2003-07-29 | | Release date: | 2004-08-03 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of the uncomplexed DNA repair enzyme endonuclease VIII indicates significant interdomain flexibility.
Nucleic Acids Res., 33, 2005
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2PI8
 | | Crystal structure of E. coli MltA with bound chitohexaose | | Descriptor: | 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 | | Authors: | van Straaten, K.E, Barends, T.R.M, Dijkstra, B.W, Thunnissen, A.M.W.H. | | Deposit date: | 2007-04-13 | | Release date: | 2007-05-08 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure of Escherichia coli Lytic transglycosylase MltA with bound chitohexaose: implications for peptidoglycan binding and cleavage
J.Biol.Chem., 282, 2007
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1E1Y
 | | Flavopiridol inhibits glycogen phosphorylase by binding at the inhibitor site | | Descriptor: | 2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL-PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE, GLYCOGEN PHOSPHORYLASE, MUSCLE FORM, ... | | Authors: | Oikonomakos, N.G, Zographos, S.E, Skamnaki, V.T, Tsitsanou, K.E, Johnson, L.N. | | Deposit date: | 2000-05-11 | | Release date: | 2000-05-17 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Flavopiridol Inhibits Glycogen Phosphorylase by Binding at the Inhibitor Site
J.Biol.Chem., 275, 2000
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1GU6
 | | Structure of the Periplasmic Cytochrome c Nitrite Reductase from Escherichia coli | | Descriptor: | CALCIUM ION, CYTOCHROME C552, GLYCEROL, ... | | Authors: | Bamford, V.A, Angove, H.C, Seward, H.E, Thomson, A.J, Cole, J.A, Butt, J.N, Hemmings, A.M, Richardson, D.J. | | Deposit date: | 2002-01-24 | | Release date: | 2002-03-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure and Spectroscopy of the Periplasmic Cytochrome C Nitrite Reductase from Escherichia Coli
Biochemistry, 41, 2002
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7LJ1
 | | Human Prx1-Srx Decameric Complex | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | 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. | | Deposit date: | 2021-01-28 | | Release date: | 2021-07-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.97 Å) | | Cite: | Specificity of Human Sulfiredoxin for Reductant and Peroxiredoxin Oligomeric State.
Antioxidants (Basel), 10, 2021
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1JDS
 | | 5'-DEOXY-5'-METHYLTHIOADENOSINE PHOSPHORYLASE COMPLEX WITH PHOSPHATE (SPACE GROUP P21) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5'-METHYLTHIOADENOSINE PHOSPHORYLASE, PHOSPHATE ION | | Authors: | Appleby, T.C, Mathews, I.I, Porcelli, M, Cacciapuoti, G, Ealick, S.E. | | Deposit date: | 2001-06-15 | | Release date: | 2001-10-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Three-dimensional structure of a hyperthermophilic 5'-deoxy-5'-methylthioadenosine phosphorylase from Sulfolobus solfataricus.
J.Biol.Chem., 276, 2001
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4ZTT
 | | Crystal structures of ferritin mutants reveal diferric-peroxo intermediates | | Descriptor: | Bacterial non-heme ferritin, FE (II) ION, FE (III) ION, ... | | Authors: | 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. | | Deposit date: | 2015-05-15 | | Release date: | 2016-06-15 | | Last modified: | 2020-02-19 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structural Basis of Novel Iron-Uptake Route and Reaction Intermediates in Ferritins from Gram-Negative Bacteria.
J. Mol. Biol., 428, 2016
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1JDV
 | | CRYSTAL STRUCTURE OF 5'-DEOXY-5'-METHYLTHIOADENOSINE PHOSPHORYLASE COMPLEXED WITH ADENOSINE AND SULFATE ION | | Descriptor: | 5'-METHYLTHIOADENOSINE PHOSPHORYLASE, ADENOSINE, SULFATE ION | | Authors: | Appleby, T.C, Mathews, I.I, Porcelli, M, Cacciapuoti, G, Ealick, S.E. | | Deposit date: | 2001-06-15 | | Release date: | 2001-10-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Three-dimensional structure of a hyperthermophilic 5'-deoxy-5'-methylthioadenosine phosphorylase from Sulfolobus solfataricus.
J.Biol.Chem., 276, 2001
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5D80
 | | Crystal Structure of Yeast V1-ATPase in the Autoinhibited Form | | Descriptor: | V-type proton ATPase catalytic subunit A, V-type proton ATPase subunit B, V-type proton ATPase subunit D, ... | | Authors: | Oot, R.A, Kane, P.M, Berry, E.A, Wilkens, S. | | Deposit date: | 2015-08-14 | | Release date: | 2016-06-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (6.202 Å) | | Cite: | Crystal structure of yeast V1-ATPase in the autoinhibited state.
Embo J., 35, 2016
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2P15
 | | Crystal structure of the ER alpha ligand binding domain with the agonist ortho-trifluoromethylphenylvinyl estradiol | | Descriptor: | (17BETA)-17-{(E)-2-[2-(TRIFLUOROMETHYL)PHENYL]VINYL}ESTRA-1(10),2,4-TRIENE-3,17-DIOL, Estrogen receptor, GRIP peptide | | Authors: | Bruning, J.B, Nettles, K.W, Greene, G.L, Kim, Y. | | Deposit date: | 2007-03-02 | | Release date: | 2007-05-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structural plasticity in the oestrogen receptor ligand-binding domain.
Embo Rep., 8, 2007
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