8E63
| Crystal structure of SARS-CoV-2 3CL protease in complex with a phenyl sulfane inhibitor | Descriptor: | (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid, 2-phenylsulfanylethyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase, ... | Authors: | Lovell, S, Liu, L, Battaile, K.P, Madden, T.K, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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5B6O
| Crystal structure of MS8104 | Descriptor: | 3C-like proteinase | Authors: | Wang, H, Kim, Y, Muramatsu, T, Takemoto, C, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2016-05-31 | Release date: | 2016-06-15 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.202 Å) | Cite: | SARS-CoV 3CL protease cleaves its C-terminal autoprocessing site by novel subsite cooperativity Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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2GHT
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2HOG
| crystal structure of Chek1 in complex with inhibitor 20 | Descriptor: | (5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL, Serine/threonine-protein kinase Chk1 | Authors: | Yan, Y, Ikuta, M. | Deposit date: | 2006-07-14 | Release date: | 2007-04-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 3-(Indol-2-yl)indazoles as Chek1 kinase inhibitors: Optimization of potency and selectivity via substitution at C6. Bioorg.Med.Chem.Lett., 16, 2006
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2GHQ
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2QSE
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2QR9
| Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with an Oxabicyclic Derivative Compound | Descriptor: | Estrogen receptor, Nuclear receptor coactivator 2, dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate | Authors: | Nettles, K.W, Bruning, J.B. | Deposit date: | 2007-07-27 | Release date: | 2008-03-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses Nat.Chem.Biol., 4, 2008
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4XAU
| Crystal structure of AtS13 from Actinomadura melliaura | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, Putative aminotransferase | Authors: | Wang, F, Singh, S, Xu, W, Thorson, J.S, Phillips Jr, G.N, Enzyme Discovery for Natural Product Biosynthesis (NatPro) | Deposit date: | 2014-12-15 | Release date: | 2014-12-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.0012 Å) | Cite: | Structural characterization of AtmS13, a putative sugar aminotransferase involved in indolocarbazole AT2433 aminopentose biosynthesis. Proteins, 83, 2015
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4WKY
| Streptomcyes albus JA3453 oxazolomycin ketosynthase domain OzmN KS2 | Descriptor: | 1,2-ETHANEDIOL, Beta-ketoacyl synthase, GLYCEROL, ... | Authors: | Cuff, M.E, Mack, J.C, Endres, M, Babnigg, G, Bingman, C.A, Yennamalli, R, Lohman, J.R, Ma, M, Shen, B, Phillips Jr, G.N, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | Deposit date: | 2014-10-03 | Release date: | 2014-10-29 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural and evolutionary relationships of "AT-less" type I polyketide synthase ketosynthases. Proc.Natl.Acad.Sci.USA, 112, 2015
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3L0C
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6CSM
| Crystal structure of the natural light-gated anion channel GtACR1 | Descriptor: | GtACR1, OLEIC ACID, RETINAL | Authors: | Kato, H.E, Kim, Y, Yamashita, K, Kobilka, B.K, Deisseroth, K. | Deposit date: | 2018-03-21 | Release date: | 2018-09-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural mechanisms of selectivity and gating in anion channelrhodopsins. Nature, 561, 2018
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3L0B
| Crystal structure of SCP1 phosphatase D206A mutant phosphoryl-intermediate | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1, MAGNESIUM ION | Authors: | Zhang, M, Zhang, Y. | Deposit date: | 2009-12-09 | Release date: | 2010-03-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structural and functional analysis of the phosphoryl transfer reaction mediated by the human small C-terminal domain phosphatase, Scp1. Protein Sci., 19, 2010
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3L0Y
| Crystal structure OF SCP1 phosphatase D98A mutant | Descriptor: | Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1, MAGNESIUM ION | Authors: | Zhang, M, Zhang, Y. | Deposit date: | 2009-12-10 | Release date: | 2010-03-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and functional analysis of the phosphoryl transfer reaction mediated by the human small C-terminal domain phosphatase, Scp1. Protein Sci., 19, 2010
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6CSO
| Crystal structure of the designed light-gated anion channel iC++ at pH6.5 | Descriptor: | OLEIC ACID, RETINAL, iC++ | Authors: | Kato, H.E, Kim, Y, Yamashita, K, Kobilka, B.K, Deisseroth, K. | Deposit date: | 2018-03-21 | Release date: | 2018-09-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural mechanisms of selectivity and gating in anion channelrhodopsins. Nature, 561, 2018
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5HJS
| Identification of LXRbeta selective agonists for the treatment of Alzheimer's Disease | Descriptor: | 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide, Nuclear receptor coactivator 1, Oxysterols receptor LXR-alpha, ... | Authors: | Parthasarathy, G, Klein, D. | Deposit date: | 2016-01-13 | Release date: | 2016-04-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Identification and in Vivo Evaluation of Liver X Receptor beta-Selective Agonists for the Potential Treatment of Alzheimer's Disease. J.Med.Chem., 59, 2016
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6CSN
| Crystal structure of the designed light-gated anion channel iC++ at pH8.5 | Descriptor: | CHLORIDE ION, OLEIC ACID, RETINAL, ... | Authors: | Kato, H.E, Kim, Y, Yamashita, K, Kobilka, B.K, Deisseroth, K. | Deposit date: | 2018-03-21 | Release date: | 2018-09-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural mechanisms of selectivity and gating in anion channelrhodopsins. Nature, 561, 2018
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5HJP
| Identification of LXRbeta selective agonists for the treatment of Alzheimer's Disease | Descriptor: | 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide, DI(HYDROXYETHYL)ETHER, Oxysterols receptor LXR-beta, ... | Authors: | Parthasarathy, G, Klein, D. | Deposit date: | 2016-01-13 | Release date: | 2016-04-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Identification and in Vivo Evaluation of Liver X Receptor beta-Selective Agonists for the Potential Treatment of Alzheimer's Disease. J.Med.Chem., 59, 2016
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4P0P
| Crystal structure of Human Mus81-Eme1 in complex with 5'-flap DNA, and Mg2+ | Descriptor: | Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, DNA GAATGTGTGTCTCAATC, ... | Authors: | Gwon, G.H, Baek, K, Cho, Y. | Deposit date: | 2014-02-22 | Release date: | 2014-05-28 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structures of the structure-selective nuclease Mus81-Eme1 bound to flap DNA substrates. Embo J., 33, 2014
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4P0Q
| Crystal structure of Human Mus81-Eme1 in complex with 5'-flap DNA | Descriptor: | Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, DNA GAATGTGTGTCTCAATC, ... | Authors: | Gwon, G.H, Baek, K, Cho, Y. | Deposit date: | 2014-02-22 | Release date: | 2014-05-28 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.851 Å) | Cite: | Crystal structures of the structure-selective nuclease Mus81-Eme1 bound to flap DNA substrates. Embo J., 33, 2014
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4P0S
| human Mus81-Eme1-3'flap DNA complex | Descriptor: | Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, DNA GAATGTGTGTCT, ... | Authors: | Gwon, G.H, Baek, K, Cho, Y. | Deposit date: | 2014-02-22 | Release date: | 2014-05-28 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (6 Å) | Cite: | Crystal structures of the structure-selective nuclease Mus81-Eme1 bound to flap DNA substrates. Embo J., 33, 2014
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4P0R
| human Mus81-Eme1-3'flap DNA complex | Descriptor: | Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, DNA ACGTGCTTACACACAGAGGTTAGGGTGAACTT, ... | Authors: | Gwon, G.H, Baek, K, Cho, Y. | Deposit date: | 2014-02-22 | Release date: | 2014-05-28 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (6.501 Å) | Cite: | Crystal structures of the structure-selective nuclease Mus81-Eme1 bound to flap DNA substrates. Embo J., 33, 2014
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5U2D
| Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with Oxabicyclic Heptene Sulfonate (OBHS) | Descriptor: | Estrogen receptor, Nuclear receptor coactivator 2, cyclohexa-2,5-dien-1-yl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate | Authors: | Nwachukwu, J.C, Erumbi, R, Nowak, J, Carlson, K.E, Katzenellenbogen, J.A, Izard, T, Nettles, K.W. | Deposit date: | 2016-11-30 | Release date: | 2017-04-05 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Structural and Molecular Mechanisms of Cytokine-Mediated Endocrine Resistance in Human Breast Cancer Cells. Mol. Cell, 65, 2017
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5U2B
| Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the phenylamino-substituted estrogen, (8R,9S,13S,14S,17S)-13-methyl-17-(phenylamino)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol, without a coactivator peptide | Descriptor: | (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol, Estrogen receptor | Authors: | Nwachukwu, J.C, Nowak, J, Carlson, K.E, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-11-30 | Release date: | 2017-04-26 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Structural and Molecular Mechanisms of Cytokine-Mediated Endocrine Resistance in Human Breast Cancer Cells. Mol. Cell, 65, 2017
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5TEU
| Brucella periplasmic binding protein YehZ | Descriptor: | ACETATE ION, L(+)-TARTARIC ACID, SULFATE ION, ... | Authors: | Herrou, J, Crosson, S. | Deposit date: | 2016-09-22 | Release date: | 2017-01-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Conserved ABC Transport System Regulated by the General Stress Response Pathways of Alpha- and Gammaproteobacteria. J. Bacteriol., 199, 2017
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6WZU
| The crystal structure of Papain-Like Protease of SARS CoV-2 , P3221 space group | Descriptor: | CHLORIDE ION, GLYCEROL, Non-structural protein 3, ... | Authors: | Osipiuk, J, Tesar, C, Endres, M, Jedrzejczak, R, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-05-14 | Release date: | 2020-05-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Structure of papain-like protease from SARS-CoV-2 and its complexes with non-covalent inhibitors. Nat Commun, 12, 2021
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