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6J82
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BU of 6j82 by Molmil
Crystal structure of TleB apo
Descriptor: Cytochrome P-450, PROTOPORPHYRIN IX CONTAINING FE
Authors:Alblova, M, Nakamura, H, Mori, T, Abe, I.
Deposit date:2019-01-18
Release date:2019-08-07
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.202 Å)
Cite:Molecular basis for the P450-catalyzed C-N bond formation in indolactam biosynthesis.
Nat.Chem.Biol., 15, 2019
7LZY
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c
Descriptor: (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
6J88
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Crystal structure of HinD with benzo[b]thiophen analog
Descriptor: N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-N~2~-methyl-L-valinamide, Nocardicin N-oxygenase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Fei, H, Mori, T, Abe, I.
Deposit date:2019-01-18
Release date:2019-08-07
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Molecular basis for the P450-catalyzed C-N bond formation in indolactam biosynthesis.
Nat.Chem.Biol., 15, 2019
7LZZ
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 5c
Descriptor: (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
7M03
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BU of 7m03 by Molmil
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 18c
Descriptor: (1R,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase
Authors:Kashipathy, M.M, Lovell, S, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
7ZLL
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Catalytic domain of UDP-Glucose Glycoprotein Glucosyltransferase from Chaetomium thermophilum in complex with the 5-[(morpholin-4-yl)methyl]quinolin-8-ol inhibitor
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(morpholin-4-ylmethyl)quinolin-8-ol, UDP-glucose-glycoprotein glucosyltransferase-like protein, ...
Authors:Roversi, P, Zitzmann, N, Bayo, Y, Kantsadi, A.L, Chandran, A.V.
Deposit date:2022-04-15
Release date:2023-04-26
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.649 Å)
Cite:A quinolin-8-ol sub-millimolar inhibitor of UGGT, the ER glycoprotein folding quality control checkpoint.
Iscience, 26, 2023
7M01
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BU of 7m01 by Molmil
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 14c
Descriptor: (1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
8SPD
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BU of 8spd by Molmil
Cytochrome P450 (CYP) 3A4 crystallized with clotrimazole
Descriptor: 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE
Authors:Hsu, M.H, Johnson, E.F.
Deposit date:2023-05-02
Release date:2023-10-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Differential Effects of Clotrimazole on X-Ray Crystal Structures of Human Cytochromes P450 3A5 and 3A4.
Drug Metab.Dispos., 51, 2023
6J2O
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BU of 6j2o by Molmil
Crystal structure of CTX-M-64 clavulanic acid complex
Descriptor: (2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal, Beta-lactamase
Authors:Cheng, Q, Chen, S.
Deposit date:2019-01-02
Release date:2019-10-30
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural Insight into the Mechanism of Inhibitor Resistance in CTX-M-199, a CTX-M-64 Variant Carrying the S130T Substitution.
Acs Infect Dis., 6, 2020
7LZT
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BU of 7lzt by Molmil
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 8b
Descriptor: (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
8SSE
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BU of 8sse by Molmil
Methionine synthase, C-terminal fragment, Cobalamin and Reactivation Domains from Thermus thermophilus HB8
Descriptor: COBALAMIN, Methionine synthase
Authors:Yamada, K, Mendoza, J, Koutmos, M.
Deposit date:2023-05-08
Release date:2023-10-11
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Structure of full-length cobalamin-dependent methionine synthase and cofactor loading captured in crystallo.
Nat Commun, 14, 2023
6J2Z
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BU of 6j2z by Molmil
AtFKBP53 N-terminal Nucleoplasmin Domain
Descriptor: Peptidyl-prolyl cis-trans isomerase FKBP53
Authors:Singh, A.K, Vasudevan, D.
Deposit date:2019-01-03
Release date:2019-12-04
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:AtFKBP53: a chimeric histone chaperone with functional nucleoplasmin and PPIase domains.
Nucleic Acids Res., 48, 2020
7Q6B
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BU of 7q6b by Molmil
mRubyFT/S148I, a mutant of blue-to-red fluorescent timer in its blue state
Descriptor: mRubyFT S148I, a mutant of blue-to-red fluorescent timer
Authors:Boyko, K.M, Nikolaeva, A.Y, Vlaskina, A.V, Dorovatovskii, P.V, Khrenova, M.G, Subach, O.M, Popov, V.O, Subach, F.M.
Deposit date:2021-11-06
Release date:2023-04-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Combined Structural and Computational Study of the mRubyFT Fluorescent Timer Locked in Its Blue Form.
Int J Mol Sci, 24, 2023
7ZOM
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BU of 7zom by Molmil
Crystal structure of N-terminal catalytic domain of human PLAAT3
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, Phospholipase A and acyltransferase 3
Authors:von Castelmur, E, Perrakis, A.
Deposit date:2022-04-26
Release date:2023-04-26
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.601 Å)
Cite:Crystal structure of N-terminal catalytic domain of human PLAAT3
To Be Published
6CMM
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BU of 6cmm by Molmil
Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropynyl-dihydropteridine inhibitor
Descriptor: (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:dos Reis, C.V, de Souza, G.P, Counago, R.M, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC)
Deposit date:2018-03-05
Release date:2018-03-21
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropynyl-dihydropteridine inhibitor
To Be Published
8SSD
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BU of 8ssd by Molmil
Methionine synthase, C-terminal fragment, Cobalamin and Reactivation Domains from Thermus thermophilus HB8
Descriptor: Methionine synthase
Authors:Yamada, K, Mendoza, J, Koutmos, M.
Deposit date:2023-05-08
Release date:2023-10-11
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of full-length cobalamin-dependent methionine synthase and cofactor loading captured in crystallo.
Nat Commun, 14, 2023
7QNR
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BU of 7qnr by Molmil
SMYD3 in complex with fragment FL01791
Descriptor: 3-propan-2-yl-1,2,4-thiadiazol-5-amine, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ...
Authors:Lund, B.A, Cederfelt, D, Dobritzsch, D.
Deposit date:2021-12-22
Release date:2023-04-05
Last modified:2024-04-24
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Identification of fragments targeting SMYD3 using highly sensitive kinetic and multiplexed biosensor-based screening
Rsc Med Chem, 2024
7QNU
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SMYD3 in complex with fragment FL08619
Descriptor: BENZOYL-FORMIC ACID, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ...
Authors:Lund, B.A, Cederfelt, D, Dobritzsch, D.
Deposit date:2021-12-22
Release date:2023-04-05
Last modified:2024-04-24
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Identification of fragments targeting SMYD3 using highly sensitive kinetic and multiplexed biosensor-based screening
Rsc Med Chem, 2024
7LZX
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BU of 7lzx by Molmil
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 1c
Descriptor: (1R,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
7LZU
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BU of 7lzu by Molmil
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 12b
Descriptor: (1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
7M04
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BU of 7m04 by Molmil
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 21c
Descriptor: (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
8T6G
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BU of 8t6g by Molmil
Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors
Descriptor: (1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol, SULFATE ION, Tyrosine-protein phosphatase non-receptor type 11
Authors:Tang, Y, Nugyen, V, Wilbur, J.D.
Deposit date:2023-06-15
Release date:2023-10-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
J.Med.Chem., 66, 2023
6J9W
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BU of 6j9w by Molmil
Crystal structure of ABC transporter alpha-glycoside-binding protein in complex with trehalose
Descriptor: 1,2-ETHANEDIOL, ABC transporter, periplasmic substrate-binding protein, ...
Authors:Kanaujia, S.P, Chandravanshi, M, Gogoi, P.
Deposit date:2019-01-24
Release date:2019-10-30
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural and thermodynamic correlation illuminates the selective transport mechanism of disaccharide alpha-glycosides through ABC transporter.
Febs J., 287, 2020
8A65
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BU of 8a65 by Molmil
Small molecule stabilizer (compound 3) for FOXO1 and 14-3-3
Descriptor: (3~{S})-1-[2-azanyl-3,5-bis(chloranyl)phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide, 14-3-3 protein sigma, Forkhead box protein O1, ...
Authors:Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R.
Deposit date:2022-06-16
Release date:2023-04-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
7ZQU
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BU of 7zqu by Molmil
A fast recovering full-length LOV protein (DsLOV) from the marine phototrophic bacterium Dinoroseobacter shibae (Dark state) - C72A mutant
Descriptor: FLAVIN MONONUCLEOTIDE, Putative blue-light photoreceptor
Authors:Batra-Safferling, R, Granzin, J.
Deposit date:2022-05-03
Release date:2023-05-17
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:A fast recovering full-length LOV protein (DsLOV) from the marine phototrophic bacterium Dinoroseobacter shibae (Dark state) - C72A mutant
To Be Published

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数据于2024-11-06公开中

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