7PBA
 
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7PA4
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5N0G
 | | Crystal Structure of CobH T85A (precorrin-8x methyl mutase) complexed with C5 allyl-HBA | | 分子名称: | 3-[(1~{R},2~{S},3~{S},4~{Z},7~{S},8~{S},9~{Z},15~{R},17~{R},18~{R},19~{R})-2,7,18-tris(2-hydroxy-2-oxoethyl)-3,13,17-tris(3-hydroxy-3-oxopropyl)-1,2,7,12,12,15,17-heptamethyl-5-prop-2-enyl-3,8,15,18,19,21-hexahydrocorrin-8-yl]propanoic acid, GLYCEROL, Precorrin-8X methylmutase | | 著者 | Nemoto-Smith, E.H, Lawrence, A.D, Brown, D.G, Warren, M.J. | | 登録日 | 2017-02-02 | | 公開日 | 2018-02-14 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | | 主引用文献 | Novel cobalamin analogues and their application in the trafficking of cobalamin in bacteria, worms and plants
To Be Published
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7PBB
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7P9N
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5N17
 | | First Bromodomain (BD1) from Candida albicans Bdf1 bound to a dibenzothiazepinone (compound 3) | | 分子名称: | (2~{S})-~{N}-(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)oxolane-2-carboxamide, Bromodomain-containing factor 1, SULFATE ION | | 著者 | Mietton, F, Ferri, E, Champleboux, M, Zala, N, Maubon, D, Zhou, Y, Harbut, M, Spittler, D, Garnaud, C, Courcon, M, Chauvon, M, d'Enfer, C, Kashemirov, B.A, Hull, M, Cornet, M, McKenna, C.E, Govin, J, Petosa, C. | | 登録日 | 2017-02-05 | | 公開日 | 2017-05-31 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Selective BET bromodomain inhibition as an antifungal therapeutic strategy.
Nat Commun, 8, 2017
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7P9R
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5JQX
 | | Crystal structure of glucosyl-3-phosphoglycerate synthase from Mycobacterium tuberculosis in complex with phosphoglyceric acid (PGA) - GpgS*PGA | | 分子名称: | 3-PHOSPHOGLYCERIC ACID, Glucosyl-3-phosphoglycerate synthase | | 著者 | Albesa-Jove, D, Sancho-Vaello, E, Rodrigo-Unzueta, A, Comino, N, Carreras-Gonzalez, A, Arrasate, P, Urresti, S, Guerin, M.E. | | 登録日 | 2016-05-05 | | 公開日 | 2017-05-24 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.82 Å) | | 主引用文献 | Structural Snapshots and Loop Dynamics along the Catalytic Cycle of Glycosyltransferase GpgS.
Structure, 25, 2017
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7PCP
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8AYG
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7PBY
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7OQD
 | | A single sulfatase is required for metabolism of colonic mucin O-glycans and intestinal colonization by a symbiotic human gut bacterium (BT1636-S1_20) | | 分子名称: | 3-O-sulfo-beta-D-galactopyranose, Arylsulfatase, CALCIUM ION | | 著者 | Sofia de Jesus Vaz Luis, A, Basle, A, Martens, E.C, Cartmell, A. | | 登録日 | 2021-06-03 | | 公開日 | 2021-10-27 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | A single sulfatase is required to access colonic mucin by a gut bacterium.
Nature, 598, 2021
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5JUC
 | | Crystal structure of glucosyl-3-phosphoglycerate synthase from Mycobacterium tuberculosis in complex with Mn2+, uridine-diphosphate (UDP) and glucosyl-3-phosphoglycerate (GPG) - GpgS*GPG*UDP*Mn2+_2 | | 分子名称: | (2R)-2-(alpha-D-glucopyranosyloxy)-3-(phosphonooxy)propanoic acid, 1,2-ETHANEDIOL, Glucosyl-3-phosphoglycerate synthase, ... | | 著者 | Albesa-Jove, D, Sancho-Vaello, E, Rodrigo-Unzueta, A, Comino, N, Carreras-Gonzalez, A, Arrasate, P, Urresti, S, Guerin, M.E. | | 登録日 | 2016-05-10 | | 公開日 | 2017-05-24 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Structural Snapshots and Loop Dynamics along the Catalytic Cycle of Glycosyltransferase GpgS.
Structure, 25, 2017
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6W7L
 | | Structure of Tdp1 catalytic domain in complex with inhibitor XZ632p | | 分子名称: | 1,2-ETHANEDIOL, 4-[(2-phenylimidazo[1,2-a]pyrazin-3-yl)amino]benzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | 著者 | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R, Waugh, D.S. | | 登録日 | 2020-03-19 | | 公開日 | 2021-03-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.856 Å) | | 主引用文献 | Small molecule microarray identifies inhibitors of tyrosyl-DNA phosphodiesterase 1 that simultaneously access the catalytic pocket and two substrate binding sites
Chemical Science, 12, 2021
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6W7K
 | | Structure of Tdp1 catalytic domain in complex with inhibitor XZ634p | | 分子名称: | 1,2-ETHANEDIOL, 4-[(2-phenylimidazo[1,2-a]pyridin-3-yl)amino]benzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | 著者 | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R, Waugh, D.S. | | 登録日 | 2020-03-19 | | 公開日 | 2021-03-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Small molecule microarray identifies inhibitors of tyrosyl-DNA phosphodiesterase 1 that simultaneously access the catalytic pocket and two substrate binding sites
Chemical Science, 12, 2021
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6TTA
 | | Haddock model of NDM-1/quercetin complex | | 分子名称: | 3,5,7,3',4'-PENTAHYDROXYFLAVONE, Metallo beta lactamase NDM-1, ZINC ION | | 著者 | Riviere, G, Oueslati, S, Gayral, M, Crechet, J.B, Nhiri, N, Jacquet, E, Cintrat, J.C, Giraud, F, van Heijenoort, C, Lescop, E, Pethe, S, Iorga, B.I, Naas, T, Guittet, E, Morellet, N. | | 登録日 | 2019-12-26 | | 公開日 | 2021-01-13 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | NMR Characterization of the Influence of Zinc(II) Ions on the Structural and Dynamic Behavior of the New Delhi Metallo-beta-Lactamase-1 and on the Binding with Flavonols as Inhibitors.
Acs Omega, 5, 2020
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7P39
 | | 4,6-alpha-glucanotransferase GtfB from Limosilactobacillus reuteri NCC 2613 complexed with acarbose | | 分子名称: | 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-beta-D-glucopyranose, CALCIUM ION, Dextransucrase, ... | | 著者 | Pijning, T, te Poele, E, Gangoiti, J, Boerner, T, Dijkhuizen, L. | | 登録日 | 2021-07-07 | | 公開日 | 2021-11-03 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Insights into Broad-Specificity Starch Modification from the Crystal Structure of Limosilactobacillus Reuteri NCC 2613 4,6-alpha-Glucanotransferase GtfB.
J.Agric.Food Chem., 69, 2021
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7P38
 | | 4,6-alpha-glucanotransferase GtfB from Limosilactobacillus reuteri NCC 2613 | | 分子名称: | CALCIUM ION, Dextransucrase, GLYCEROL, ... | | 著者 | Pijning, T, te Poele, E, Gangoiti, J, Boerner, T, Dijkhuizen, L. | | 登録日 | 2021-07-07 | | 公開日 | 2021-11-03 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Insights into Broad-Specificity Starch Modification from the Crystal Structure of Limosilactobacillus Reuteri NCC 2613 4,6-alpha-Glucanotransferase GtfB.
J.Agric.Food Chem., 69, 2021
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1G83
 | | CRYSTAL STRUCTURE OF FYN SH3-SH2 | | 分子名称: | PROTO-ONCOGENE TYROSINE-PROTEIN KINASE FYN | | 著者 | Arold, S.T, Ulmer, T.S, Mulhern, T.D, Werner, J.M, Ladbury, J.E, Campbell, I.D, Noble, M.E.M. | | 登録日 | 2000-11-16 | | 公開日 | 2001-05-30 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | The role of the Src homology 3-Src homology 2 interface in the regulation of Src kinases.
J.Biol.Chem., 276, 2001
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6W9Z
 | | De novo designed receptor transmembrane domains enhance CAR-T cytotoxicity and attenuate cytokine release | | 分子名称: | (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, De novo designed receptor transmembrane domain ProMP C2.1 | | 著者 | Call, M.J, Call, M.E, Chandler, N.J, Nguyen, J.V, Trenker, R. | | 登録日 | 2020-03-24 | | 公開日 | 2021-03-31 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | De novo designed receptor transmembrane domains enhance CAR-T cytotoxicity and attenuate cytokine release
To Be Published
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6Q3Z
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the inhibitor 16k | | 分子名称: | (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | 著者 | Heidenreich, D, Watts, E, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Knapp, S, Hoelder, S, Structural Genomics Consortium (SGC) | | 登録日 | 2018-12-04 | | 公開日 | 2019-03-06 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Designing Dual Inhibitors of Anaplastic Lymphoma Kinase (ALK) and Bromodomain-4 (BRD4) by Tuning Kinase Selectivity.
J.Med.Chem., 62, 2019
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6Q4J
 | | CDK2 in complex with FragLite34 | | 分子名称: | 2-[3-(pyrimidin-4-ylamino)phenyl]ethanoic acid, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | 著者 | Wood, D.J, Martin, M.P, Noble, M.E.M. | | 登録日 | 2018-12-05 | | 公開日 | 2019-03-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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7AXO
 | | Structure of SARS-CoV-2 Main Protease bound to AR-42. | | 分子名称: | 3C-like proteinase, AR-42, DIMETHYL SULFOXIDE | | 著者 | Ewert, W, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-11-10 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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8AKQ
 | | 180 A SynPspA rod after incubation with ATP | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, Chloroplast membrane-associated 30 kD protein | | 著者 | Junglas, B, Hudina, E, Schoennenbeck, P, Ritter, I, Santiago-Schuebel, B, Huesgen, P, Sachse, C. | | 登録日 | 2022-07-31 | | 公開日 | 2024-02-14 | | 実験手法 | ELECTRON MICROSCOPY (4.1 Å) | | 主引用文献 | Non-canonical ATPase activity drives PspA membrane constriction
To Be Published
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6Z1H
 | | Ancestral glycosidase (family 1) | | 分子名称: | ANCESTRAL RECONSTRUCTED GLYCOSIDASE, GLYCEROL, ISOPROPYL ALCOHOL, ... | | 著者 | Gavira, J.A, Risso, V.A, Sanchez-Ruiz, J.M, Gamiz-Arco, G, Gutierrez-Rus, L, Ibarra-Molero, B, Hoshino, Y, Petrovic, D, Romero-Rivera, A, Seelig, B, Kamerlin, S.C.L, Gaucher, E.A. | | 登録日 | 2020-05-13 | | 公開日 | 2020-07-22 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Heme-binding enables allosteric modulation in an ancient TIM-barrel glycosidase.
Nat Commun, 12, 2021
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