8GWK
| SARS-CoV-2 RNA E-RTC complex with RMP-nsp9 and GMPPNP | Descriptor: | Helicase, MAGNESIUM ION, Non-structural protein 7, ... | Authors: | Yan, L.M, Huang, Y.C, Ge, J, Liu, Z.Y, Gao, Y, Rao, Z.H, Lou, Z.Y. | Deposit date: | 2022-09-17 | Release date: | 2024-02-28 | Method: | ELECTRON MICROSCOPY (2.72 Å) | Cite: | A mechanism for SARS-CoV-2 RNA capping and its inhibition by nucleotide analog inhibitors. Cell, 185, 2022
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8IGX
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 9 (simnotrelvir, SIM0417, SSD8432) | Descriptor: | (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-21 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IFS
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 7 | Descriptor: | (8~{S})-7-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IFP
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 1 | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IFQ
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 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 nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IFR
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3 | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-5-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]hex-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IFT
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 10 | Descriptor: | (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2S)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IGY
| SARS-CoV-2 3CL protease (3CLpro) in complex with nirmatrelvir | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-21 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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3PP1
| Crystal Structure of the Human Mitogen-activated protein kinase kinase 1 (MEK 1) in complex with ligand and MgATP | Descriptor: | 3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Dougan, D.R. | Deposit date: | 2010-11-23 | Release date: | 2011-02-23 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of TAK-733, a potent and selective MEK allosteric site inhibitor for the treatment of cancer. Bioorg.Med.Chem.Lett., 21, 2011
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6K05
| Crystal structure of BRD2(BD1)with ligand BY27 bound | Descriptor: | (6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bromodomain-containing protein 2 | Authors: | Lu, T, Lu, W, Chen, D, Zhao, Y, Luo, C. | Deposit date: | 2019-05-05 | Release date: | 2019-09-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.935 Å) | Cite: | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins. Eur.J.Med.Chem., 182, 2019
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6K04
| Crystal structure of BRD2(BD2)with ligand BY27 bound | Descriptor: | (6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine, Bromodomain-containing protein 2 | Authors: | Lu, T, Lu, W, Chen, D, Zhao, Y, Luo, C. | Deposit date: | 2019-05-05 | Release date: | 2019-09-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.251 Å) | Cite: | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins. Eur.J.Med.Chem., 182, 2019
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6M4C
| C. albicans actin interacting protein Aip5 | Descriptor: | C. albicans actin interacting protein Aip5 | Authors: | Loh, Z.Y, Gao, Y.G, Xie, Y, Miao, Y. | Deposit date: | 2020-03-06 | Release date: | 2020-08-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Orchestrated actin nucleation by the Candida albicans polarisome complex enables filamentous growth. J.Biol.Chem., 295, 2020
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7Y1F
| Cryo-EM structure of human k-opioid receptor-Gi complex | Descriptor: | Dynorphin, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Chen, B.O, Xu, F.E. | Deposit date: | 2022-06-08 | Release date: | 2023-05-24 | Last modified: | 2023-06-21 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Cryo-EM structure of human kappa-opioid receptor-Gi complex bound to an endogenous agonist dynorphin A. Protein Cell, 14, 2023
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8H59
| A fungal MAP kinase in complex with an inhibitor | Descriptor: | Mitogen-activated protein kinase MPS1, ~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]-8-[2-methoxy-5-(trifluoromethyloxy)phenyl]-1,6-naphthyridine-2-carboxamide | Authors: | Kong, Z, Zhang, X, Wang, D, Liu, J. | Deposit date: | 2022-10-12 | Release date: | 2023-02-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure-Aided Identification of an Inhibitor Targets Mps1 for the Management of Plant-Pathogenic Fungi. Mbio, 14, 2023
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7D4F
| Structure of COVID-19 RNA-dependent RNA polymerase bound to suramin | Descriptor: | 8-(3-(3-aminobenzamido)-4-methylbenzamido)naphthalene-1,3,5-trisulfonic acid, Non-structural protein 7, Non-structural protein 8, ... | Authors: | Li, Z, Yin, W, Zhou, Z, Yu, X, Xu, H. | Deposit date: | 2020-09-23 | Release date: | 2020-11-11 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (2.57 Å) | Cite: | Structural basis for inhibition of the SARS-CoV-2 RNA polymerase by suramin. Nat.Struct.Mol.Biol., 28, 2021
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7DFH
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7DFG
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7EPT
| Structural basis for the tethered peptide activation of adhesion GPCRs | Descriptor: | Adhesion G-protein coupled receptor D1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Ping, Y.-Q, Xiao, P, Yang, F, Zhao, R.-J, Guo, S.-C, Yan, X, Wu, X, Liebscher, I, Xu, H.E, Sun, J.-P. | Deposit date: | 2021-04-27 | Release date: | 2022-05-11 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structural basis for the tethered peptide activation of adhesion GPCRs. Nature, 604, 2022
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5VGO
| Bruton's tyrosine kinase (BTK) with compound G-744 | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(hydroxymethyl)-3-{1-methyl-6-oxo-5-[(pyrimidin-4-yl)amino]-1,6-dihydropyridin-3-yl}phenyl]-6,6-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-c]pyridin-1(5H)-one, GLYCEROL, ... | Authors: | Yu, C, Eigenbrot, C. | Deposit date: | 2017-04-11 | Release date: | 2017-07-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.621 Å) | Cite: | Discovery of Potent and Selective Tricyclic Inhibitors of Bruton's Tyrosine Kinase with Improved Druglike Properties. ACS Med Chem Lett, 8, 2017
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7EQ1
| GPR114-Gs-scFv16 complex | Descriptor: | Adhesion G-protein coupled receptor G5, Gs protein alpha subunit, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Ping, Y. | Deposit date: | 2021-04-28 | Release date: | 2022-05-11 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structural basis for the tethered peptide activation of adhesion GPCRs. Nature, 604, 2022
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7DOI
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7DOK
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8GZ1
| Cryo-EM structure of human NaV1.6/beta1/beta2,apo state | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SODIUM ION, Sodium channel protein type 8 subunit alpha, ... | Authors: | Li, Y, Jiang, D. | Deposit date: | 2022-09-24 | Release date: | 2023-03-08 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structure of human Na V 1.6 channel reveals Na + selectivity and pore blockade by 4,9-anhydro-tetrodotoxin. Nat Commun, 14, 2023
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8GZ2
| Cryo-EM structure of human NaV1.6/beta1/beta2-4,9-anhydro-tetrodotoxin | Descriptor: | (1R,2S,3S,4R,5R,9S,11S,12S,14R)-7-amino-2,4,12-trihydroxy-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1~3,12~.0~5,11~.0~5,14~]pentadec-7-en-8-ium (non-preferred name), 2-acetamido-2-deoxy-beta-D-glucopyranose, Sodium channel protein type 8 subunit alpha, ... | Authors: | Li, Y, Jiang, D. | Deposit date: | 2022-09-24 | Release date: | 2023-03-08 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structure of human Na V 1.6 channel reveals Na + selectivity and pore blockade by 4,9-anhydro-tetrodotoxin. Nat Commun, 14, 2023
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8HK6
| potassium channel | Descriptor: | POTASSIUM ION, Potassium channel subfamily T member 1, ZINC ION | Authors: | Jiang, D.H, Zhang, J.T. | Deposit date: | 2022-11-25 | Release date: | 2023-08-16 | Method: | ELECTRON MICROSCOPY (2.64 Å) | Cite: | Structural basis of human Slo2.2 channel gating and modulation. Cell Rep, 42, 2023
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