6NUQ
 
 | | Stat3 Core in complex with compound SI109 | | 分子名称: | Signal transducer and activator of transcription 3, [(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name) | | 著者 | Meagher, J.L, Stuckey, J.A. | | 登録日 | 2019-02-01 | | 公開日 | 2019-12-04 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3.15 Å) | | 主引用文献 | A Potent and Selective Small-Molecule Degrader of STAT3 Achieves Complete Tumor Regression In Vivo.
Cancer Cell, 36, 2019
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4MFI
 | | Crystal structure of Mycobacterium tuberculosis UgpB | | 分子名称: | Sn-glycerol-3-phosphate ABC transporter substrate-binding protein UspB | | 著者 | Jiang, D, Bartlam, M, Rao, Z. | | 登録日 | 2013-08-28 | | 公開日 | 2014-07-23 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Structural analysis of Mycobacterium tuberculosis ATP-binding cassette transporter subunit UgpB reveals specificity for glycerophosphocholine
Febs J., 281, 2014
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8DQL
 | | CryoEM structure of IglD | | 分子名称: | Secretion system protein | | 著者 | Liu, X, Clemens, D, Lee, B, Yang, X, Zhou, H, Horwitz, M. | | 登録日 | 2022-07-19 | | 公開日 | 2022-08-17 | | 最終更新日 | 2024-06-12 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | Atomic Structure of IglD Demonstrates Its Role as a Component of the Baseplate Complex of the Francisella Type VI Secretion System.
Mbio, 13, 2022
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8TES
 | | Human cytomegalovirus portal vertex, virion configuration 2 (VC2) | | 分子名称: | Capsid vertex component 1, Capsid vertex component 2, Large structural phosphoprotein, ... | | 著者 | Jih, J, Liu, Y.T, Liu, W, Zhou, H. | | 登録日 | 2023-07-06 | | 公開日 | 2024-03-06 | | 実験手法 | ELECTRON MICROSCOPY (3.27 Å) | | 主引用文献 | The incredible bulk: Human cytomegalovirus tegument architectures uncovered by AI-empowered cryo-EM.
Sci Adv, 10, 2024
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8TET
 | | Human cytomegalovirus portal vertex, non-infectious enveloped particle (NIEP) configuration 1 (NC1) | | 分子名称: | Capsid vertex component 1, Capsid vertex component 2, Large structural phosphoprotein, ... | | 著者 | Jih, J, Liu, Y.T, Liu, W, Zhou, H. | | 登録日 | 2023-07-07 | | 公開日 | 2024-03-06 | | 実験手法 | ELECTRON MICROSCOPY (4.26 Å) | | 主引用文献 | The incredible bulk: Human cytomegalovirus tegument architectures uncovered by AI-empowered cryo-EM.
Sci Adv, 10, 2024
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8TEW
 | | Human cytomegalovirus penton vertex, CVSC-bound configuration | | 分子名称: | Capsid vertex component 1, Capsid vertex component 2, Large structural phosphoprotein, ... | | 著者 | Jih, J, Liu, Y.T, Liu, W, Zhou, H. | | 登録日 | 2023-07-07 | | 公開日 | 2024-03-06 | | 実験手法 | ELECTRON MICROSCOPY (3.02 Å) | | 主引用文献 | The incredible bulk: Human cytomegalovirus tegument architectures uncovered by AI-empowered cryo-EM.
Sci Adv, 10, 2024
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8TEP
 | | Human cytomegalovirus portal vertex, virion configuration 1 (VC1) | | 分子名称: | Capsid vertex component 1, Capsid vertex component 2, Inner tegument protein, ... | | 著者 | Jih, J, Liu, Y.T, Liu, W, Zhou, H. | | 登録日 | 2023-07-06 | | 公開日 | 2024-03-06 | | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | | 主引用文献 | The incredible bulk: Human cytomegalovirus tegument architectures uncovered by AI-empowered cryo-EM.
Sci Adv, 10, 2024
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8TEU
 | | Human cytomegalovirus portal vertex, non-infectious enveloped particle (NIEP) configuration 2 - inverted (NC2-inv) | | 分子名称: | Capsid vertex component 1, Capsid vertex component 2, Large structural phosphoprotein, ... | | 著者 | Jih, J, Liu, Y.T, Liu, W, Zhou, H. | | 登録日 | 2023-07-07 | | 公開日 | 2024-03-06 | | 実験手法 | ELECTRON MICROSCOPY (4.01 Å) | | 主引用文献 | The incredible bulk: Human cytomegalovirus tegument architectures uncovered by AI-empowered cryo-EM.
Sci Adv, 10, 2024
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6X5Y
 | | IDO1 in complex with compound 4 | | 分子名称: | 4-fluoro-N-{1-[5-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]cyclopropyl}benzamide, Indoleamine 2,3-dioxygenase 1 | | 著者 | Lesburg, C.A, Lammens, A. | | 登録日 | 2020-05-27 | | 公開日 | 2021-06-02 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Utilization of MetID and Structural Data to Guide Placement of Spiro and Fused Cyclopropyl Groups for the Synthesis of Low Dose IDO1 Inhibitors
To Be Published
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7EO7
 | | Crystal structure of HCoV-NL63 3C-like protease in complex with an inhibitor Shikonin | | 分子名称: | 2-[(1R)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione, 3C-like proteinase | | 著者 | Gao, H.X, Zhang, Y.T, Zhou, X.L, Zhong, F.L, Li, J, Zhang, J. | | 登録日 | 2021-04-21 | | 公開日 | 2021-10-20 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.24916625 Å) | | 主引用文献 | Structure-Based Discovery and Structural Basis of a Novel Broad-Spectrum Natural Product against the Main Protease of Coronavirus.
J.Virol., 96, 2022
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6V52
 | | IDO1 IN COMPLEX WITH COMPOUND 1 | | 分子名称: | 3-chloro-N-{4-[1-(propylcarbamoyl)cyclobutyl]phenyl}benzamide, Indoleamine 2,3-dioxygenase 1 | | 著者 | Lesburg, C.A, Koenig, K.V, Augustin, M.A. | | 登録日 | 2019-12-03 | | 公開日 | 2020-04-08 | | 最終更新日 | 2020-04-29 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Strategic Incorporation of Polarity in Heme-Displacing Inhibitors of Indoleamine-2,3-dioxygenase-1 (IDO1).
Acs Med.Chem.Lett., 11, 2020
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6UL8
 | | RIP2 kinase catalytic domain complex with (5S,6S,8R)-2-(benzo[d]thiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide | | 分子名称: | (5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide, CALCIUM ION, Receptor-interacting serine/threonine-protein kinase 2 | | 著者 | Shewchuk, L.M, Convery, M.A. | | 登録日 | 2019-10-07 | | 公開日 | 2019-12-04 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.68 Å) | | 主引用文献 | Discovery of Pyrazolocarboxamides as Potent and Selective Receptor Interacting Protein 2 (RIP2) Kinase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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5KW1
 | | Crystal Structure of the Two Tandem RRM Domains of PUF60 Bound to a Modified AdML Pre-mRNA 3' Splice Site Analogue | | 分子名称: | CHLORIDE ION, DNA/RNA (30-MER), Poly(U)-binding-splicing factor PUF60 | | 著者 | Crichlow, G.V, Hsiao, H.-H, Albright, R, Lolis, E.J, Braddock, D.T. | | 登録日 | 2016-07-15 | | 公開日 | 2017-08-23 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Unraveling the mechanism of recognition of the 3' splice site of the adenovirus major late promoter intron by the alternative splicing factor PUF60.
Plos One, 15, 2020
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5KVY
 | | CRYSTAL STRUCTURE OF THE TWO TANDEM RRM DOMAINS OF PUF60 BOUND TO A PORTION OF AN ADML PRE-MRNA 3' SPLICE SITE ANALOG | | 分子名称: | CHLORIDE ION, DNA (30-MER), Poly(U)-binding-splicing factor PUF60 | | 著者 | Hsiao, H.-H, Crichlow, G.V, Albright, R.A, Murphy, J.W, Lolis, E.J, Braddock, D.T. | | 登録日 | 2016-07-15 | | 公開日 | 2017-08-23 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Unraveling the mechanism of recognition of the 3' splice site of the adenovirus major late promoter intron by the alternative splicing factor PUF60.
Plos One, 15, 2020
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7KHL
 | | BRD4-BD1 Compound6 (methyl 4-(3,5-difluoropyridin-2-yl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxylate) | | 分子名称: | Bromodomain-containing protein 4, GLYCEROL, methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate | | 著者 | Murray, J.M. | | 登録日 | 2020-10-21 | | 公開日 | 2021-02-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.286 Å) | | 主引用文献 | Antibody-Mediated Delivery of Chimeric BRD4 Degraders. Part 2: Improvement of In Vitro Antiproliferation Activity and In Vivo Antitumor Efficacy.
J.Med.Chem., 64, 2021
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7KHH
 | | Ternary complex of VHL/BRD4-BD1/Compound9 (4-(3,5-difluoropyridin-2-yl)-N-(11-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-11-oxoundecyl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxamide) | | 分子名称: | Bromodomain-containing protein 4, Elongin-B, Elongin-C, ... | | 著者 | Murray, J.M. | | 登録日 | 2020-10-21 | | 公開日 | 2021-02-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.281 Å) | | 主引用文献 | Antibody-Mediated Delivery of Chimeric BRD4 Degraders. Part 2: Improvement of In Vitro Antiproliferation Activity and In Vivo Antitumor Efficacy.
J.Med.Chem., 64, 2021
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5KW6
 | | Two Tandem RRM Domains of PUF60 Bound to an AdML Pre-mRNA 3' Splice Site Analogue with a Modified Binding-Site Nucleic Acid Base | | 分子名称: | DNA (30-MER), Poly(U)-binding-splicing factor PUF60 | | 著者 | Crichlow, G.V, Hsiao, H.-H, Albright, R, Lolis, E.J, Braddock, D.T. | | 登録日 | 2016-07-15 | | 公開日 | 2017-08-23 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Unraveling the mechanism of recognition of the 3' splice site of the adenovirus major late promoter intron by the alternative splicing factor PUF60.
Plos One, 15, 2020
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7CYV
 | | Crystal structure of FD20, a neutralizing single-chain variable fragment (scFv) in complex with SARS-CoV-2 Spike receptor-binding domain (RBD) | | 分子名称: | Spike protein S1, The heavy chain variable region of the scFv FD20,The light chain variable region of the scFv FD20, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)][alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | | 著者 | Li, Y, Li, T, Lai, Y, Cai, H, Yao, H, Li, D. | | 登録日 | 2020-09-04 | | 公開日 | 2021-09-15 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (3.13 Å) | | 主引用文献 | Uncovering a conserved vulnerability site in SARS-CoV-2 by a human antibody.
Embo Mol Med, 13, 2021
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6PYR
 | | Human PI3Kdelta in complex with Compound 2-10 ((3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one) | | 分子名称: | (3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | 著者 | Lesburg, C.A, Augustin, M.A. | | 登録日 | 2019-07-30 | | 公開日 | 2019-08-28 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | Design of selective PI3K delta inhibitors using an iterative scaffold-hopping workflow.
Bioorg.Med.Chem.Lett., 29, 2019
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5C90
 | | Staphylococcus aureus ClpP mutant - Y63A | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, ATP-dependent Clp protease proteolytic subunit | | 著者 | Ye, F, Liu, H, Zhang, J, Gan, J, Yang, C.-G. | | 登録日 | 2015-06-26 | | 公開日 | 2016-05-25 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Characterization of Gain-of-Function Mutant Provides New Insights into ClpP Structure
Acs Chem.Biol., 11, 2016
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5HLG
 | | Structure of reduced AbfR bound to DNA | | 分子名称: | DNA (5'-D(*TP*AP*AP*CP*TP*CP*AP*AP*TP*CP*GP*CP*GP*CP*GP*CP*GP*AP*TP*TP*GP*AP*GP*T)-3'), MarR family transcriptional regulator | | 著者 | Liu, G, Liu, X, Gan, J, Yang, C.G. | | 登録日 | 2016-01-15 | | 公開日 | 2017-01-25 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Structural Insights into the Redox-Sensing Mechanism of MarR-Type Regulator AbfR.
J. Am. Chem. Soc., 139, 2017
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5HLI
 | | Structure of Disulfide formed AbfR | | 分子名称: | CHLORIDE ION, COPPER (II) ION, MarR family transcriptional regulator | | 著者 | Liu, G, Liu, X, Gan, J, Yang, C.-G. | | 登録日 | 2016-01-15 | | 公開日 | 2017-01-25 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Structural Insights into the Redox-Sensing Mechanism of MarR-Type Regulator AbfR.
J. Am. Chem. Soc., 139, 2017
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2MC7
 | | Structure of Salmonella MgtR | | 分子名称: | Regulatory peptide | | 著者 | Jean-Francois, F, Dai, J, Yu, L, Myrick, A, Rubin, E, Fajer, P, Song, L, Zhou, H, Cross, T. | | 登録日 | 2013-08-15 | | 公開日 | 2013-10-30 | | 最終更新日 | 2024-05-01 | | 実験手法 | SOLID-STATE NMR | | 主引用文献 | Binding of MgtR, a Salmonella Transmembrane Regulatory Peptide, to MgtC, a Mycobacterium tuberculosis Virulence Factor: A Structural Study.
J.Mol.Biol., 426, 2014
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2MMU
 | | Structure of CrgA, a Cell Division Structural and Regulatory Protein from Mycobacterium tuberculosis, in Lipid Bilayers | | 分子名称: | Cell division protein CrgA | | 著者 | Das, N, Dai, J, Hung, I, Rajagopalan, M, Zhou, H, Cross, T.A. | | 登録日 | 2014-03-18 | | 公開日 | 2014-12-17 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLID-STATE NMR | | 主引用文献 | Structure of CrgA, a cell division structural and regulatory protein from Mycobacterium tuberculosis, in lipid bilayers.
Proc.Natl.Acad.Sci.USA, 112, 2015
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6U9K
 | | MLL1 SET N3861I/Q3867L bound to inhibitor 18 (TC-5153) | | 分子名称: | 5'-([(3S)-3-amino-3-carboxypropyl]{[1-(3,3-diphenylpropyl)azetidin-3-yl]methyl}amino)-5'-deoxyadenosine, GLYCEROL, Histone-lysine N-methyltransferase, ... | | 著者 | Petrunak, E.M, Stuckey, J.A. | | 登録日 | 2019-09-09 | | 公開日 | 2020-07-01 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
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