8FNP
 
 | | Structure of E138K/G140S/Q148H HIV-1 intasome with Dolutegravir bound | | 分子名称: | (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide, DNA (25-MER), DNA (27-MER), ... | | 著者 | Shan, Z.L, Passos, D.O, Strutzenberg, T.S, Li, M, Lyumkis, D. | | 登録日 | 2022-12-28 | | 公開日 | 2023-08-09 | | 最終更新日 | 2024-06-19 | | 実験手法 | ELECTRON MICROSCOPY (2.2 Å) | | 主引用文献 | Mechanisms of HIV-1 integrase resistance to dolutegravir and potent inhibition of drug-resistant variants.
Sci Adv, 9, 2023
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6OTZ
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6WB2
 | | +3 extended HIV-1 reverse transcriptase initiation complex core (displaced state) | | 分子名称: | HIV-1 viral RNA genome fragment, Reverse transcriptase/ribonuclease H, reverse transcriptase p51 subunit, ... | | 著者 | Larsen, K.P, Jackson, L.N, Kappel, K, Zhang, J, Chen, D.H, Puglisi, E.V. | | 登録日 | 2020-03-26 | | 公開日 | 2020-06-24 | | 最終更新日 | 2024-11-06 | | 実験手法 | ELECTRON MICROSCOPY (4.5 Å) | | 主引用文献 | Distinct Conformational States Underlie Pausing during Initiation of HIV-1 Reverse Transcription.
J.Mol.Biol., 432, 2020
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4URF
 | | Molecular Genetic and Crystal Structural Analysis of 1-(4- Hydroxyphenyl)-Ethanol Dehydrogenase from Aromatoleum aromaticum EbN1 | | 分子名称: | 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE, ACETATE ION, BICARBONATE ION, ... | | 著者 | Buesing, I, Hoeffken, H.W, Breuer, M, Woehlbrand, L, Hauer, B, Rabus, R. | | 登録日 | 2014-06-28 | | 公開日 | 2015-07-08 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Molecular Genetic and Crystal Structural Analysis of 1-(4-Hydroxyphenyl)-Ethanol Dehydrogenase from 'Aromatoleum Aromaticum' Ebn1.
J.Mol.Microbiol.Biotechnol., 25, 2015
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8V9C
 | | HIV-1 Integrase F185H Complexed with Allosteric Inhibitor GSK1264 | | 分子名称: | (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinolin-3-yl]ethanoic acid, Integrase | | 著者 | Montermoso, S, Gupta, K, Eilers, G, Bushman, F.D, Van Duyne, G.D. | | 登録日 | 2023-12-07 | | 公開日 | 2025-03-19 | | 最終更新日 | 2025-09-03 | | 実験手法 | X-RAY DIFFRACTION (4.4 Å) | | 主引用文献 | Structural Impact of Ex Vivo Resistance Mutations on HIV-1 Integrase Polymers Induced by Allosteric Inhibitors.
J.Mol.Biol., 437, 2025
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8STQ
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600), a non-nucleoside inhibitor | | 分子名称: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | 著者 | Hollander, K, Frey, K.M, Jorgensen, W.L, Anderson, K.S. | | 登録日 | 2023-05-11 | | 公開日 | 2023-11-29 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.955 Å) | | 主引用文献 | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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7OUG
 | | STLV-1 intasome:B56 in complex with the strand-transfer inhibitor raltegravir | | 分子名称: | DNA (5'-D(*AP*CP*TP*GP*TP*GP*TP*TP*TP*GP*GP*CP*GP*CP*TP*TP*CP*TP*CP*TP*C)-3'), DNA (5'-D(*GP*AP*GP*AP*GP*AP*AP*GP*CP*GP*CP*CP*AP*AP*AP*CP*AP*CP*A)-3'), Integrase, ... | | 著者 | Barski, M.S, Ballandras-Colas, A, Cronin, N.B, Pye, V.E, Cherepanov, P, Maertens, G.N. | | 登録日 | 2021-06-11 | | 公開日 | 2021-08-18 | | 最終更新日 | 2024-07-17 | | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | | 主引用文献 | Structural basis for the inhibition of HTLV-1 integration inferred from cryo-EM deltaretroviral intasome structures.
Nat Commun, 12, 2021
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8ZH4
 | | HIV-1 integrase core domain in complex with compound 5 | | 分子名称: | (2~{S})-2-(4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl)-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, Integrase, SULFATE ION, ... | | 著者 | Furuzono, T, Orita, T, Nomura, A, Adachi, T. | | 登録日 | 2024-05-10 | | 公開日 | 2024-07-10 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Design and synthesis of novel and potent allosteric HIV-1 integrase inhibitors with a spirocyclic moiety.
Bioorg.Med.Chem.Lett., 110, 2024
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6Y1T
 | | The crystal structure of engineered cytochrome c peroxidase from Saccharomyces cerevisiae with a Trp51 to S-Trp51 modification | | 分子名称: | 1,2-ETHANEDIOL, Cytochrome c peroxidase, mitochondrial, ... | | 著者 | Ortmayer, M, Levy, C, Green, A.P. | | 登録日 | 2020-02-13 | | 公開日 | 2021-06-16 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | A Noncanonical Tryptophan Analogue Reveals an Active Site Hydrogen Bond Controlling Ferryl Reactivity in a Heme Peroxidase.
Jacs Au, 1, 2021
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6Y2Y
 | | The crystal structure of engineered cytochrome c peroxidase from Saccharomyces cerevisiae with Trp51 to S-Trp51 and Trp191Phe modifications | | 分子名称: | 1,2-ETHANEDIOL, Cytochrome c peroxidase, mitochondrial, ... | | 著者 | Ortmayer, M, Levy, C, Green, A.P. | | 登録日 | 2020-02-17 | | 公開日 | 2021-06-16 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | A Noncanonical Tryptophan Analogue Reveals an Active Site Hydrogen Bond Controlling Ferryl Reactivity in a Heme Peroxidase.
Jacs Au, 1, 2021
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8Z2Y
 | | High-resolution crystal structure of exo-beta-(1,3)-glucanase from Aspergillus oryzae (AoBgl) as a complex with glucose | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | | 著者 | Banerjee, B, Kamale, C.K, Suryawanshi, A.B, Bhaumik, P. | | 登録日 | 2024-04-13 | | 公開日 | 2024-11-06 | | 最終更新日 | 2025-01-29 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Crystal structures of Aspergillus oryzae exo-beta-(1,3)-glucanase reveal insights into oligosaccharide binding, recognition, and hydrolysis.
Febs Lett., 599, 2025
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6WPH
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6WPF
 | | Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and d4T | | 分子名称: | 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE, DNA Primer 21-mer, DNA template 27-mer, ... | | 著者 | Bertoletti, N, Anderson, K.S. | | 登録日 | 2020-04-27 | | 公開日 | 2020-11-04 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.53 Å) | | 主引用文献 | Post-Catalytic Complexes with Emtricitabine or Stavudine and HIV-1 Reverse Transcriptase Reveal New Mechanistic Insights for Nucleotide Incorporation and Drug Resistance.
Molecules, 25, 2020
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8CZZ
 | | Cryo-EM structure of T/F100 SOSIP.664 HIV-1 Env trimer with LMHS mutations in complex with Temsavir, 8ANC195, and 10-1074 | | 分子名称: | 1-[4-(benzenecarbonyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Chen, Y, Pozharski, E, Tolbert, W, Pazgier, M. | | 登録日 | 2022-05-25 | | 公開日 | 2023-05-31 | | 最終更新日 | 2024-10-16 | | 実験手法 | ELECTRON MICROSCOPY (3.14 Å) | | 主引用文献 | Structure-function analyses reveal key molecular determinants of HIV-1 CRF01_AE resistance to the entry inhibitor temsavir.
Nat Commun, 14, 2023
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8STS
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a non-nucleoside inhibitor | | 分子名称: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | 著者 | Hollander, K, Jorgensen, W.L, Anderson, K.S. | | 登録日 | 2023-05-11 | | 公開日 | 2023-11-29 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (3.02 Å) | | 主引用文献 | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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8STU
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) variant in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-6-fluoroindolizine-2-carbonitrile (JLJ578), a non-nucleoside inhibitor | | 分子名称: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | 著者 | Hollander, K, Jorgensen, W.L, Anderson, K.S. | | 登録日 | 2023-05-11 | | 公開日 | 2023-11-29 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.76 Å) | | 主引用文献 | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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8W2G
 | | Human liver phosphofructokinase-1 in the R-state conformation | | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, 6-O-phosphono-beta-D-fructofuranose, ADENOSINE-5'-DIPHOSPHATE, ... | | 著者 | Lynch, E.M, Kollman, J.M, Webb, B.A. | | 登録日 | 2024-02-20 | | 公開日 | 2024-09-11 | | 最終更新日 | 2024-09-25 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | Structural basis for allosteric regulation of human phosphofructokinase-1.
Nat Commun, 15, 2024
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8W2J
 | | Human liver phosphofructokinase-1 filament in the T-state conformation | | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent 6-phosphofructokinase, ... | | 著者 | Lynch, E.M, Kollman, J.M, Webb, B.A. | | 登録日 | 2024-02-20 | | 公開日 | 2024-09-11 | | 最終更新日 | 2024-09-25 | | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | | 主引用文献 | Structural basis for allosteric regulation of human phosphofructokinase-1.
Nat Commun, 15, 2024
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8W2H
 | | Human liver phosphofructokinase-1 in the T-state conformation | | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent 6-phosphofructokinase, ... | | 著者 | Lynch, E.M, Kollman, J.M, Webb, B.A. | | 登録日 | 2024-02-20 | | 公開日 | 2024-09-11 | | 最終更新日 | 2024-09-25 | | 実験手法 | ELECTRON MICROSCOPY (2.6 Å) | | 主引用文献 | Structural basis for allosteric regulation of human phosphofructokinase-1.
Nat Commun, 15, 2024
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8W2I
 | | Human liver phosphofructokinase-1 filament in the R-state conformation | | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, 6-O-phosphono-beta-D-fructofuranose, ADENOSINE-5'-DIPHOSPHATE, ... | | 著者 | Lynch, E.M, Kollman, J.M, Webb, B.A. | | 登録日 | 2024-02-20 | | 公開日 | 2025-01-29 | | 実験手法 | ELECTRON MICROSCOPY (3.6 Å) | | 主引用文献 | Structural basis for allosteric regulation of human phosphofructokinase-1.
Nat Commun, 15, 2024
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8VUF
 | | Crystal structure of GH9 (K101P, K103N, V108I) HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 5i3 | | 分子名称: | (2E)-3-[4-({2-[(1-{[4-(methanesulfonyl)phenyl]methyl}piperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl}oxy)-3,5-dimethylphenyl]prop-2-enenitrile, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | 著者 | Rumrill, S, Ruiz, F.X, Arnold, E. | | 登録日 | 2024-01-29 | | 公開日 | 2025-05-28 | | 最終更新日 | 2025-06-11 | | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | | 主引用文献 | Development of enhanced HIV-1 non-nucleoside reverse transcriptase inhibitors with improved resistance and pharmacokinetic profiles.
Sci Adv, 11, 2025
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8TD6
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6YXI
 | | Structure of Notum in complex with a 1-(3-Chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 1-(3-chlorophenyl)-2,5-dimethyl-pyrrole-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Vecchia, L, Jones, E.Y, Ruza, R.R, Hillier, J, Zhao, Y. | | 登録日 | 2020-05-01 | | 公開日 | 2020-08-19 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity.
J.Med.Chem., 63, 2020
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6YTA
 | | CLK1 bound with imidazopyridazine (Cpd 1) | | 分子名称: | 1,2-ETHANEDIOL, 1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZIN-3-YL}PHENYL)ETHANONE, Dual specificity protein kinase CLK1 | | 著者 | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-24 | | 公開日 | 2020-07-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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8U6G
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-(2-(3-acryloyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethoxy)-4-chlorophenoxy)-5-chlorobenzonitrile (JLJ744), a non-nucleoside inhibitor | | 分子名称: | 3-chloro-5-{4-chloro-2-[2-(2-oxo-3-propanoyl-2,3-dihydro-1H-benzimidazol-1-yl)ethoxy]phenoxy}benzonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | 著者 | Prucha, G, Carter, Z, Jorgensen, W.L, Anderson, K.S. | | 登録日 | 2023-09-13 | | 公開日 | 2023-11-08 | | 最終更新日 | 2024-12-25 | | 実験手法 | X-RAY DIFFRACTION (2.77 Å) | | 主引用文献 | Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
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