7TEH
 
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-2 | | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2022-01-05 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
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7TFR
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with NBH-2 | | Descriptor: | (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2022-01-07 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
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1AH3
 | | ALDOSE REDUCTASE COMPLEXED WITH TOLRESTAT INHIBITOR | | Descriptor: | ALDOSE REDUCTASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT | | Authors: | Moras, D, Podjarny, A. | | Deposit date: | 1997-04-12 | | Release date: | 1998-04-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A 'specificity' pocket inferred from the crystal structures of the complexes of aldose reductase with the pharmaceutically important inhibitors tolrestat and sorbinil.
Structure, 5, 1997
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7TDU
 | | Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-1 | | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide, 3C-like proteinase | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2022-01-03 | | Release date: | 2022-03-02 | | Last modified: | 2024-04-03 | | Method: | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
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5D7U
 | | Crystal structure of the C-terminal domain of MMTV integrase | | Descriptor: | ISOPROPYL ALCOHOL, Pr160 | | Authors: | Cook, N.J, Pye, V.E, Ballandras-Colas, A, Engelman, A, Cherepanov, P. | | Deposit date: | 2015-08-14 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Cryo-EM reveals a novel octameric integrase structure for betaretroviral intasome function.
Nature, 530, 2016
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8QX8
 | | Endosomal membrane tethering complex CORVET | | Descriptor: | E3 ubiquitin-protein ligase PEP5, Vacuolar membrane protein PEP3, Vacuolar protein sorting-associated protein 16, ... | | Authors: | Shvarev, D, Ungermann, C, Moeller, A. | | Deposit date: | 2023-10-23 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (4.6 Å) | | Cite: | Structure of the endosomal CORVET tethering complex.
Nat Commun, 15, 2024
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5V9X
 | | Structure of Mycobacterium smegmatis helicase Lhr bound to ssDNA and AMP-PNP | | Descriptor: | ATP-dependent DNA helicase, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Ordonez, H, Jacewicz, A, Ferrao, R, Shuman, S. | | Deposit date: | 2017-03-23 | | Release date: | 2017-12-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.797 Å) | | Cite: | Structure of mycobacterial 3'-to-5' RNA:DNA helicase Lhr bound to a ssDNA tracking strand highlights distinctive features of a novel family of bacterial helicases.
Nucleic Acids Res., 46, 2018
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1TE1
 | | Crystal structure of family 11 xylanase in complex with inhibitor (XIP-I) | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, endo-1,4-xylanase, ... | | Authors: | Payan, F, Leone, P, Furniss, C, Tahir, T, Durand, A, Porciero, S, Manzanares, P, Williamson, G, Gilbert, H.J, Juge, N, Roussel, A. | | Deposit date: | 2004-05-24 | | Release date: | 2004-07-20 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The Dual Nature of the Wheat Xylanase Protein Inhibitor XIP-I: STRUCTURAL BASIS FOR THE INHIBITION OF FAMILY 10 AND FAMILY 11 XYLANASES.
J.Biol.Chem., 279, 2004
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5NGQ
 | | Bicyclic antimicrobial peptides | | Descriptor: | 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, CALCIUM ION, DLS-PRO-ALD-CYS-TYD-ALA-CYD-LYS-ALA, ... | | Authors: | Di Bonaventura, I, Jin, X, Visini, R, Michaud, G, Robadey, M, Koehler, T, van Delden, C, Stocker, A, Darbre, T, Reymond, J.-L. | | Deposit date: | 2017-03-20 | | Release date: | 2017-08-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Chemical space guided discovery of antimicrobial bridged bicyclic peptides against Pseudomonas aeruginosa and its biofilms.
Chem Sci, 8, 2017
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8VVA
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5CZ2
 | | Crystal structure of a two-domain fragment of MMTV integrase | | Descriptor: | MAGNESIUM ION, Pol polyprotein, ZINC ION | | Authors: | Cook, N, Ballandras-Colas, A, Engelman, A, Cherepanov, P. | | Deposit date: | 2015-07-31 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Cryo-EM reveals a novel octameric integrase structure for betaretroviral intasome function.
Nature, 530, 2016
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2KCO
 | | Solution NMR structure of ribosomal protein sso0164 from Sulfolobus solfataricus. Northeast Structural Genomics Consortium (NESG) target SsT4. | | Descriptor: | 30S ribosomal protein S8e | | Authors: | Lemak, A, Gutmanas, A, Yee, A, Fares, C, Garcia, M, Montelione, G.T, Arrowsmith, C.H, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2008-12-23 | | Release date: | 2009-01-13 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution NMR structure of ribosomal protein sso0164 from Sulfolobus solfataricus
To be Published
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1L8N
 | | The 1.5A crystal structure of alpha-D-glucuronidase from Bacillus stearothermophilus T-1, complexed with 4-O-methyl-glucuronic acid and xylotriose | | Descriptor: | 4-O-methyl-beta-D-glucopyranuronic acid, ALPHA-D-GLUCURONIDASE, GLYCEROL, ... | | Authors: | Golan, G, Shallom, D, Teplitsky, A, Zaide, G, Shulami, S, Baasov, T, Stojanoff, V, Thompson, A, Shoham, Y, Shoham, G. | | Deposit date: | 2002-03-21 | | Release date: | 2003-03-21 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal Structures of Geobacillus stearothermophilus {alpha}-Glucuronidase Complexed with Its Substrate and Products: MECHANISTIC IMPLICATIONS.
J.Biol.Chem., 279, 2004
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5NJH
 | | Triazolopyrimidines stabilize microtubules by binding to the vinca inhibitor site of tubulin | | Descriptor: | 5-chloranyl-7-[(1~{R},5~{S})-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-6-[2,4,6-tris(fluoranyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Sharma, A, Calvo, G.S, Prota, A.E, Diaz, J.F, Steinmetz, M.O. | | Deposit date: | 2017-03-28 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.394 Å) | | Cite: | Triazolopyrimidines Are Microtubule-Stabilizing Agents that Bind the Vinca Inhibitor Site of Tubulin.
Cell Chem Biol, 24, 2017
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6TEP
 | | Crystal structure of a galactokinase from Bifidobacterium infantis in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Keenan, T, Parmeggiani, F, Fontenelle, C.Q, Malassis, J, Vendeville, J, Offen, W.A, Both, P, Huang, K, Marchesi, A, Heyam, A, Young, C, Charnock, S, Davies, G.J, Linclau, B, Flitsch, S.L, Fascione, M.A. | | Deposit date: | 2019-11-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Profiling Substrate Promiscuity of Wild-Type Sugar Kinases for Multi-fluorinated Monosaccharides.
Cell Chem Biol, 27, 2020
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3P20
 | | Crystal structure of vanadate bound subunit A of the A1AO ATP synthase | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETIC ACID, ... | | Authors: | Manimekalai, M.S.S, Kumar, A, Jeyakanthan, J, Gruber, G. | | Deposit date: | 2010-10-01 | | Release date: | 2011-03-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | The transition-like state and Pi entrance into the catalytic a subunit of the biological engine A-ATP synthase.
J.Mol.Biol., 408, 2011
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6T8A
 | | Thrombin in complex with diphenyl ((4-carbamimidoylphenyl)((S)-1-((R)-3-cyclohexyl 2-((phenylmethyl)sulfonamido)propanoyl)pyrrolidine-2-carboxamido)methyl)phosphonate (MI-492) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin variant-2, ... | | Authors: | Ngaha, S.A, Sandner, A, Huber, S, Heine, A, Steinmetzer, T, Pilgram, O. | | Deposit date: | 2019-10-24 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Thrombin in complex with diphenyl ((4-carbamimidoylphenyl)((S)-1-((R)-3-cyclohexyl-2-((phenylmethyl)sulfonamido)propanoyl)pyrrolidine-2-carboxamido)methyl)phosphonate (MI-492)
to be published
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1T1V
 | | Crystal Structure of the Glutaredoxin-like Protein SH3BGRL3 at 1.6 A resolution | | Descriptor: | ACETIC ACID, GLYCEROL, SH3 domain-binding glutamic acid-rich protein-like 3, ... | | Authors: | Nardini, M, Mazzocco, M, Massaro, M, Maffei, M, Vergano, A, Donadini, A, Scartezzini, M, Bolognesi, M. | | Deposit date: | 2004-04-19 | | Release date: | 2004-06-29 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of the glutaredoxin-like protein SH3BGRL3 at 1.6 A resolution
Biochem.Biophys.Res.Commun., 318, 2004
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4EJE
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2KK4
 | | Solution NMR structure of protein AF2094 from Archaeoglobus fulgidus. Northeast Structural Genomics Consotium (NESG) target GT2 | | Descriptor: | Uncharacterized protein AF_2094 | | Authors: | Lemak, A, Yee, A, Wu, B, Karra, M, Ramelot, T, Fares, C, Semesi, A, Kennedy, M, Montelione, G.T, Arrowsmith, C, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2009-06-15 | | Release date: | 2009-07-07 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution NMR structure of proterin AF2094 from Archaeoglobus fulgidus
To be Published
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6TGG
 | | scFv-1SM3 in complex with glycopeptide containing an sp2-imino sugar | | Descriptor: | 1,2-ETHANEDIOL, Mucin-1, ScFv_SM3, ... | | Authors: | Bermejo, I.A, Navo, C.D, Castro-Lopez, J, Samchez-Fernandez, E.M, Guerreiro, A, Avenoza, A, Busto, J.H, Garcia-Martin, F, Nishimura, S.I, Garcia-Fernandez, J.M, Ortiz-Mellet, C, Bernardes, G.J.L, Hurtado-Guerrero, R, Peregrina, J.M, Corzana, F. | | Deposit date: | 2019-11-15 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis, conformational analysis and in vivo assays of an anti-cancer vaccine that features an unnatural antigen based on an sp 2 -iminosugar fragment.
Chem Sci, 11, 2020
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1AHZ
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1AHU
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8RPP
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1AHV
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