7JOU
 
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4KIO
 | | Kinase domain mutant of human Itk in complex with a covalently-binding inhibitor | | Descriptor: | 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]prop-2-en-1-one, 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]propan-1-one, GLYCEROL, ... | | Authors: | Somers, D.O. | | Deposit date: | 2013-05-02 | | Release date: | 2013-08-21 | | Last modified: | 2014-02-12 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Discovery of novel irreversible inhibitors of interleukin (IL)-2-inducible tyrosine kinase (Itk) by targeting cysteine 442 in the ATP pocket.
J.Biol.Chem., 288, 2013
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7Z0P
 | | SARS-COV2 Main Protease in complex with inhibitor MG-131 | | Descriptor: | (1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, SODIUM ION | | Authors: | El Kilani, H, Hilgenfeld, R. | | Deposit date: | 2022-02-23 | | Release date: | 2022-04-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease.
Molecules, 27, 2022
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4N1T
 | | Structure of human MTH1 in complex with TH287 | | Descriptor: | 6-(2,3-dichlorophenyl)-N~4~-methylpyrimidine-2,4-diamine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | | Authors: | Berntsson, R.P.-A, Jemth, A, Gustafsson, R, Svensson, L.M, Helleday, T, Stenmark, P. | | Deposit date: | 2013-10-04 | | Release date: | 2014-04-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | MTH1 inhibition eradicates cancer by preventing sanitation of the dNTP pool.
Nature, 508, 2014
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2FLH
 | | Crystal structure of cytokinin-specific binding protein from mung bean in complex with cytokinin | | Descriptor: | (2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol, SODIUM ION, cytokinin-specific binding protein | | Authors: | Pasternak, O, Bujacz, G.D, Sikorski, M.M, Jaskolski, M. | | Deposit date: | 2006-01-06 | | Release date: | 2006-11-21 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal Structure of Vigna radiata Cytokinin-Specific Binding Protein in Complex with Zeatin.
Plant Cell, 18, 2006
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2R3R
 | | Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | | Descriptor: | 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine, Cell division protein kinase 2 | | Authors: | Fischmann, T.O, Hruza, A.W, Madison, V.M, Duca, J.S. | | Deposit date: | 2007-08-29 | | Release date: | 2008-01-22 | | Last modified: | 2021-07-28 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Structure-guided discovery of cyclin-dependent kinase inhibitors.
Biopolymers, 89, 2008
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2R3Q
 | | Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | | Descriptor: | 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide, Cell division protein kinase 2 | | Authors: | Fischmann, T.O, Hruza, A.W, Madison, V.M, Duca, J.S. | | Deposit date: | 2007-08-29 | | Release date: | 2008-01-22 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure-guided discovery of cyclin-dependent kinase inhibitors.
Biopolymers, 89, 2008
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7EKB
 | | Crystal structure of 4E10 modified with pyrene acetamide | | Descriptor: | ACETATE ION, Fab region of the heavy chain of broadly neutralizing antibody anti-HIV-1 4E10, Fab region of the light chain of the broadly neutralizing anti-HIV-1 antibody 4E10, ... | | Authors: | Caaveiro, J.M.M, Rujas, E, Nieva, J.L. | | Deposit date: | 2021-04-05 | | Release date: | 2021-08-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Focal accumulation of aromaticity at the CDRH3 loop mitigates 4E10 polyreactivity without altering its HIV neutralization profile.
Iscience, 24, 2021
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7EKK
 | | Anti-HIV-1 broadly neutralizing antibody delta-loop 4E10 modified with pyrene acetamide | | Descriptor: | AMMONIUM ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Caaveiro, J.M.M, Rujas, E, Nieva, J.L. | | Deposit date: | 2021-04-05 | | Release date: | 2021-08-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Focal accumulation of aromaticity at the CDRH3 loop mitigates 4E10 polyreactivity without altering its HIV neutralization profile.
Iscience, 24, 2021
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7DWH
 | | Complex structure of SAM-dependent methyltransferase ribozyme | | Descriptor: | COPPER (II) ION, RNA (45-MER), S-ADENOSYLMETHIONINE, ... | | Authors: | Jiang, H.Y, Gao, Y.Q, Chen, D.R, Murchie, A. | | Deposit date: | 2021-01-17 | | Release date: | 2021-10-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | The identification and characterization of a selected SAM-dependent methyltransferase ribozyme that is present in natural sequences
Nat Catal, 4, 2021
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3TFQ
 | | Crystal structure of 11b-hsd1 double mutant (l262r, f278e) complexed with 8-{[(2-CYANOPYRIDIN-3-YL)METHYL]SULFANYL}-6-HYDROXY-3,4-DIHYDRO-1H-PYRANO[3,4-C]PYRIDINE-5-CARBONITRILE | | Descriptor: | 8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile, Corticosteroid 11-beta-dehydrogenase isozyme 1, GLYCEROL, ... | | Authors: | Sheriff, S. | | Deposit date: | 2011-08-16 | | Release date: | 2011-11-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of 3-hydroxy-4-cyano-isoquinolines as novel, potent, and selective inhibitors of human 11beta-hydroxydehydrogenase 1 (11beta-HSD1)
Bioorg.Med.Chem.Lett., 21, 2011
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3T8R
 | | Crystal structure of Staphylococcus aureus CymR | | Descriptor: | Staphylococcus aureus CymR | | Authors: | He, C, Ji, Q. | | Deposit date: | 2011-08-01 | | Release date: | 2012-05-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Staphylococcus aureus CymR Is a New Thiol-based Oxidation-sensing Regulator of Stress Resistance and Oxidative Response.
J.Biol.Chem., 287, 2012
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6JIU
 | | Structure of RyR2 (F/A/C/L-Ca2+/Ca2+CaM dataset) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CAFFEINE, CALCIUM ION, ... | | Authors: | Gong, D.S, Chi, X.M, Zhou, G.W, Huang, G.X.Y, Lei, J.L, Yan, N. | | Deposit date: | 2019-02-23 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Modulation of cardiac ryanodine receptor 2 by calmodulin.
Nature, 572, 2019
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6JI8
 | | Structure of RyR2 (F/apoCaM dataset) | | Descriptor: | Calmodulin-1, Peptidyl-prolyl cis-trans isomerase FKBP1B, RyR2, ... | | Authors: | Gong, D.S, Chi, X.M, Zhou, G.W, Huang, G.X.Y, Lei, J.L, Yan, N. | | Deposit date: | 2019-02-20 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Modulation of cardiac ryanodine receptor 2 by calmodulin.
Nature, 572, 2019
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6JI0
 | | Structure of RyR2 (F/A/C/Ca2+ dataset) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CAFFEINE, CALCIUM ION, ... | | Authors: | Gong, D.S, Chi, X.M, Zhou, G.W, Huang, G.X.Y, Lei, J.L, Yan, N. | | Deposit date: | 2019-02-19 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Modulation of cardiac ryanodine receptor 2 by calmodulin.
Nature, 572, 2019
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7WSB
 | | The ternary complex structure of FtmOx1 with a-ketoglutarate and 13-oxo-fumitremorgin B | | Descriptor: | 13-Oxofumitremorgin B, 2-OXOGLUTARIC ACID, COBALT (II) ION, ... | | Authors: | Wang, J, Wang, X.Y, Wang, Y.Y, Yan, W.P. | | Deposit date: | 2022-01-28 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Dissecting the Mechanism of the Nonheme Iron Endoperoxidase FtmOx1 Using Substrate Analogues.
Jacs Au, 2, 2022
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6JIJ
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6JIY
 | | Structure of RyR2 (F/A/C/H-Ca2+/Ca2+CaM dataset) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CAFFEINE, CALCIUM ION, ... | | Authors: | Gong, D.S, Chi, X.M, Zhou, G.W, Huang, G.X.Y, Lei, J.L, Yan, N. | | Deposit date: | 2019-02-24 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Modulation of cardiac ryanodine receptor 2 by calmodulin.
Nature, 572, 2019
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3T8T
 | | Crystal structure of Staphylococcus aureus CymR oxidized form | | Descriptor: | Staphylococcus aureus CymR (oxidized form) | | Authors: | He, C, Ji, Q. | | Deposit date: | 2011-08-01 | | Release date: | 2012-05-16 | | Last modified: | 2012-07-18 | | Method: | X-RAY DIFFRACTION (1.752 Å) | | Cite: | Staphylococcus aureus CymR Is a New Thiol-based Oxidation-sensing Regulator of Stress Resistance and Oxidative Response.
J.Biol.Chem., 287, 2012
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6JRS
 | | Structure of RyR2 (*F/A/C/L-Ca2+/Ca2+-CaM dataset) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CAFFEINE, CALCIUM ION, ... | | Authors: | Gong, D.S, Chi, X.M, Zhou, G.W, Huang, G.X.Y, Lei, J.L, Yan, N. | | Deposit date: | 2019-04-05 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Modulation of cardiac ryanodine receptor 2 by calmodulin.
Nature, 572, 2019
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4M58
 | | Crystal Structure of an transition metal transporter | | Descriptor: | Cobalamin biosynthesis protein CbiM, NICKEL (II) ION | | Authors: | Yu, Y, Yan, C.Y, Zhang, B, Li, X.L, Gu, J.K. | | Deposit date: | 2013-08-08 | | Release date: | 2014-03-26 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (3.21 Å) | | Cite: | Planar substrate-binding site dictates the specificity of ECF-type nickel/cobalt transporters
Cell Res., 24, 2014
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6JIR
 | | Crystal structure of C. crescentus beta sliding clamp with PEG bound to putative beta-motif tethering region | | Descriptor: | 1,2-ETHANEDIOL, Beta sliding clamp, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Jiang, X, Teng, M, Li, X. | | Deposit date: | 2019-02-23 | | Release date: | 2019-11-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Caulobacter crescentus beta sliding clamp employs a noncanonical regulatory model of DNA replication.
Febs J., 287, 2020
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7XAY
 | | Crystal structure of Hat1-Hat2-Asf1-H3-H4 | | Descriptor: | COENZYME A, Histone H3, Histone H4, ... | | Authors: | Yue, Y, Yang, W.S, Xu, R.M. | | Deposit date: | 2022-03-19 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Topography of histone H3-H4 interaction with the Hat1-Hat2 acetyltransferase complex.
Genes Dev., 36, 2022
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7X0F
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7X0E
 | | Structure of Pseudomonas NRPS protein, AmbB-TC in apo form | | Descriptor: | AMB antimetabolite synthase AmbB, N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexyl]nonanamide | | Authors: | ChuYuanKee, M, Bharath, S.R, Song, H. | | Deposit date: | 2022-02-22 | | Release date: | 2022-07-06 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural insights into the substrate-bound condensation domains of non-ribosomal peptide synthetase AmbB.
Sci Rep, 12, 2022
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