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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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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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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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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3BTX
 | | X-ray structure of human ABH2 bound to dsDNA through active site cross-linking | | Descriptor: | Alpha-ketoglutarate-dependent dioxygenase alkB homolog 2, DNA (5'-D(*CP*TP*GP*TP*AP*TP*(2YR)P*AP*TP*TP*GP*CP*G)-3'), DNA (5'-D(*DTP*DCP*DGP*DCP*DAP*DAP*DTP*DAP*DAP*DTP*DAP*DCP*DA)-3'), ... | | Authors: | Yang, C.-G, Yi, C, He, C. | | Deposit date: | 2007-12-31 | | Release date: | 2008-04-22 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of DNA/RNA repair enzymes AlkB and ABH2 bound to dsDNA.
Nature, 452, 2008
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2LX4
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3BI3
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3BIE
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3BTY
 | | Crystal structure of human ABH2 bound to dsDNA containing 1meA through cross-linking away from active site | | Descriptor: | Alpha-ketoglutarate-dependent dioxygenase alkB homolog 2, DNA (5'-D(*DCP*DTP*DGP*DTP*DAP*DTP*(MA7)P*DAP*DCP*DTP*DGP*DCP*DG)-3'), DNA (5'-D(*DTP*DCP*DGP*DCP*DAP*DGP*DTP*DTP*DAP*DTP*DAP*DCP*DA)-3'), ... | | Authors: | Yang, C.-G, Yi, C, He, C. | | Deposit date: | 2007-12-31 | | Release date: | 2008-04-22 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal structures of DNA/RNA repair enzymes AlkB and ABH2 bound to dsDNA.
Nature, 452, 2008
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3BTZ
 | | Crystal structure of human ABH2 cross-linked to dsDNA | | Descriptor: | Alpha-ketoglutarate-dependent dioxygenase alkB homolog 2, DNA (5'-D(*AP*GP*GP*TP*GP*AP*(2YR)P*AP*AP*TP*GP*CP*G)-3'), DNA (5'-D(*DTP*DCP*DGP*DCP*DAP*DTP*DTP*DAP*DTP*DCP*DAP*DCP*DC)-3') | | Authors: | Yang, C.-G, Yi, C, He, C. | | Deposit date: | 2007-12-31 | | Release date: | 2008-04-22 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structures of DNA/RNA repair enzymes AlkB and ABH2 bound to dsDNA.
Nature, 452, 2008
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3BUC
 | | X-ray structure of human ABH2 bound to dsDNA with Mn(II) and 2KG | | Descriptor: | 2-OXOGLUTARIC ACID, Alpha-ketoglutarate-dependent dioxygenase alkB homolog 2, DNA (5'-D(*DCP*DTP*DGP*DTP*DAP*DTP*(MA7)P*DAP*DCP*DTP*DGP*DCP*DG)-3'), ... | | Authors: | Yang, C.-G, Yi, C, He, C. | | Deposit date: | 2008-01-02 | | Release date: | 2008-04-22 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Crystal structures of DNA/RNA repair enzymes AlkB and ABH2 bound to dsDNA.
Nature, 452, 2008
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3BKZ
 | | X-ray structure of E coli AlkB crosslinked to dsDNA in the active site | | Descriptor: | 2-OXOGLUTARIC ACID, Alpha-ketoglutarate-dependent dioxygenase alkB, DNA (5'-D(*DAP*DAP*DCP*DGP*DAP*DTP*DAP*DTP*DTP*DAP*DCP*DCP*DT)-3'), ... | | Authors: | Yi, C, Yang, C.-G, He, C. | | Deposit date: | 2007-12-09 | | Release date: | 2008-04-22 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structures of DNA/RNA repair enzymes AlkB and ABH2 bound to dsDNA
Nature, 452, 2008
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3BU0
 | | crystal structure of human ABH2 cross-linked to dsDNA with cofactors | | Descriptor: | 2-OXOGLUTARIC ACID, Alpha-ketoglutarate-dependent dioxygenase alkB homolog 2, DNA (5'-D(*CP*TP*GP*TP*AP*TP*(2YR)P*AP*TP*TP*GP*CP*G)-3'), ... | | Authors: | Yang, C.-G, Yi, C, He, C. | | Deposit date: | 2007-12-31 | | Release date: | 2008-04-22 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structures of DNA/RNA repair enzymes AlkB and ABH2 bound to dsDNA.
Nature, 452, 2008
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8AW0
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8AVZ
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8SDW
 | | Crystal structure of the non-myristoylated mutant [L8K]Arf1 in complex with a GDP analogue | | Descriptor: | ADP-ribosylation factor 1, GUANOSINE-3'-MONOPHOSPHATE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Rosenberg Jr, E.M, Randazzo, P.A, Esser, L, Xia, D. | | Deposit date: | 2023-04-07 | | Release date: | 2023-06-28 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Point mutations in Arf1 reveal cooperative effects of the N-terminal extension and myristate for GTPase-activating protein catalytic activity.
Plos One, 19, 2024
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4G2W
 | | Crystal structure of PDE5A in complex with its inhibitor | | Descriptor: | 5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Ren, J, Chen, T.T, Xu, Y.C. | | Deposit date: | 2012-07-13 | | Release date: | 2013-06-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012
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8HTV
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3a | | Descriptor: | 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-sulfanyl-ethanone, 3C-like proteinase | | Authors: | Su, H.X, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2022-12-21 | | Release date: | 2023-08-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Discovery and Mechanism Study of SARS-CoV-2 3C-like Protease Inhibitors with a New Reactive Group.
J.Med.Chem., 66, 2023
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5H24
 | | EED in complex with PRC2 allosteric inhibitor compound 8 | | Descriptor: | 5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | | Deposit date: | 2016-10-14 | | Release date: | 2017-01-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy
J. Med. Chem., 60, 2017
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4FEA
 | | Crystal structure of CASPASE-7 in Complex with allosteric inhibitor | | Descriptor: | Caspase-7, chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper | | Authors: | Kabaleeswaran, V. | | Deposit date: | 2012-05-29 | | Release date: | 2012-08-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.79 Å) | | Cite: | A class of allosteric caspase inhibitors identified by high-throughput screening.
Mol.Cell, 47, 2012
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3BY1
 | | Unliganded Norvalk Virus P domain | | Descriptor: | 58 kd capsid protein | | Authors: | Hegde, R, Bu, W. | | Deposit date: | 2008-01-15 | | Release date: | 2008-04-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Structural basis for the receptor binding specificity of Norwalk virus.
J.Virol., 82, 2008
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3UJI
 | | Crystal structure of anti-HIV-1 V3 Fab 2558 in complex with MN peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Envelope glycoprotein gp160, ... | | Authors: | Kong, X.P. | | Deposit date: | 2011-11-07 | | Release date: | 2011-12-28 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Human Anti-V3 HIV-1 Monoclonal Antibodies Encoded by the VH5-51/VL Lambda Genes Define a Conserved Antigenic Structure.
Plos One, 6, 2011
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3UJJ
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7YK4
 | | ox40-antibody | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Tumor necrosis factor receptor superfamily member 4, antibody-H, ... | | Authors: | Zhou, A. | | Deposit date: | 2022-07-21 | | Release date: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural Basis of a Novel Agonistic Anti-OX40 Antibody.
Biomolecules, 12, 2022
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7O7G
 | | Crystal structure of the Shewanella oneidensis MR1 MtrC mutant H561M | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Edwards, M.J, van Wonderen, J.H, Newton-Payne, S.E, Butt, J.N, Clarke, T.A. | | Deposit date: | 2021-04-13 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Nanosecond heme-to-heme electron transfer rates in a multiheme cytochrome nanowire reported by a spectrally unique His/Met-ligated heme.
Proc.Natl.Acad.Sci.USA, 118, 2021
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