7AUC
 
 | |
6UND
 | |
8E63
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a phenyl sulfane inhibitor | | 分子名称: | (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid, 2-phenylsulfanylethyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase, ... | | 著者 | Lovell, S, Liu, L, Battaile, K.P, Madden, T.K, Groutas, W.C. | | 登録日 | 2022-08-22 | | 公開日 | 2022-09-28 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
|
|
7B83
 | | Structure of SARS-CoV-2 Main Protease bound to pyrithione zinc | | 分子名称: | 3C-like proteinase, 9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene, CHLORIDE ION, ... | | 著者 | 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 | 2020-12-12 | | 公開日 | 2021-01-13 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
|
|
5NGN
 | | Lybatide 2, a cystine-rich peptide from Lycium barbarum | | 分子名称: | ACETONITRILE, GLYCEROL, TETRAETHYLENE GLYCOL, ... | | 著者 | Lei, J, Tan, W.L, Sakai, N, Hilgenfeld, R. | | 登録日 | 2017-03-18 | | 公開日 | 2017-07-26 | | 最終更新日 | 2018-04-11 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Lybatides from Lycium barbarum Contain An Unusual Cystine-stapled Helical Peptide Scaffold.
Sci Rep, 7, 2017
|
|
6TEP
 | | Crystal structure of a galactokinase from Bifidobacterium infantis in complex with ADP | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Keenan, T, Parmeggiani, F, Fontenelle, C.Q, Malassis, J, Vendeville, J, Offen, W.A, Both, P, Huang, K, Marchesi, A, Heyam, A, Young, C, Charnock, S, Davies, G.J, Linclau, B, Flitsch, S.L, Fascione, M.A. | | 登録日 | 2019-11-12 | | 公開日 | 2020-06-10 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Profiling Substrate Promiscuity of Wild-Type Sugar Kinases for Multi-fluorinated Monosaccharides.
Cell Chem Biol, 27, 2020
|
|
6BQT
 | |
6BZ2
 | | Crystal structure of wild-type HIV-1 protease with a novel HIV-1 inhibitor GRL-14213A of 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand | | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | 登録日 | 2017-12-22 | | 公開日 | 2018-02-28 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | Design of Highly Potent, Dual-Acting and Central-Nervous-System-Penetrating HIV-1 Protease Inhibitors with Excellent Potency against Multidrug-Resistant HIV-1 Variants.
ChemMedChem, 13, 2018
|
|
4H00
 | | The crystal structure of mon-Zn dihydropyrimidinase from Tetraodon nigroviridis | | 分子名称: | ZINC ION, dihydropyrimidinase | | 著者 | Hsieh, Y.C, Chen, M.C, Hsu, C.C, Chan, S.I, Yang, Y.S, Chen, C.J. | | 登録日 | 2012-09-06 | | 公開日 | 2013-09-11 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Lysine Carboxylation: Metal and Structural Requirements for Post-translational Modification
To be Published
|
|
1GVV
 | | Five Atomic Resolution Structures of Endothiapepsin Inhibitor Complexes; implications for the Aspartic Proteinase Mechanism | | 分子名称: | ENDOTHIAPEPSIN, N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetraazabicyclo[17.3.1]tricosa-1(23),19,21-trien-13-yl]-3-(naphthalen-1-yl)-2-(naphthalen-1-ylmethyl)propanamide, SULFATE ION | | 著者 | Coates, L, Erskine, P.T, Crump, M.P, Wood, S.P, Cooper, J.B. | | 登録日 | 2002-02-27 | | 公開日 | 2002-07-04 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Five Atomic Resolution Structures of Endothiapepsin Inhibitor Complexes: Implications for the Aspartic Proteinase Mechanism
J.Mol.Biol., 318, 2002
|
|
7ATL
 | | EstCE1, a hydrolase with promiscuous acyltransferase activity | | 分子名称: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Esterase, ... | | 著者 | Palm, G.J, Lammers, M, Berndt, L. | | 登録日 | 2020-10-30 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.478 Å) | | 主引用文献 | Discovery and Design of Family VIII Carboxylesterases as Highly Efficient Acyltransferases.
Angew.Chem.Int.Ed.Engl., 60, 2021
|
|
7BIL
 | | Crystal structure of helicase Pif1 from Thermus oshimai in complex with oligo GGTTTGGTTTGGTT | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, DNA (5'-D(*GP*GP*TP*TP*TP*GP*GP*TP*TP*TP*GP*GP*TP*T)-3'), MAGNESIUM ION, ... | | 著者 | Dai, Y.X, Chen, W.F, Teng, F.Y, Liu, N.N, Hou, X.M, Dou, S.X, Rety, S, Xi, X.G. | | 登録日 | 2021-01-12 | | 公開日 | 2021-04-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | Structural and functional studies of SF1B Pif1 from Thermus oshimai reveal dimerization-induced helicase inhibition.
Nucleic Acids Res., 49, 2021
|
|
5KB5
 | | Crystal structure of the adenosine kinase from Mus musculus in complex with adenosine and adenosine-diphosphate | | 分子名称: | ADENOSINE, ADENOSINE-5'-DIPHOSPHATE, Adenosine kinase, ... | | 著者 | Oliveira, R.R, Neto, R.M, Polo, C.C, Tonoli, C.C.C, Murakami, M.T, Franchini, K.G. | | 登録日 | 2016-06-02 | | 公開日 | 2017-06-07 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Crystal structure of the adenosine kinase from Mus musculus in complex with adenosine and adenosine-diphosphate
To Be Published
|
|
5KC9
 | | Crystal structure of the amino-terminal domain (ATD) of iGluR Delta-1 (GluD1) | | 分子名称: | 1,2-ETHANEDIOL, 1,4-BUTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Elegheert, J, Clay, J.E, Siebold, C, Aricescu, A.R. | | 登録日 | 2016-06-05 | | 公開日 | 2016-07-27 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structural basis for integration of GluD receptors within synaptic organizer complexes.
Science, 353, 2016
|
|
6H5X
 | |
7BUG
 | | Reduced oxygenase of carbazole 1,9a-dioxygenase | | 分子名称: | 2-(2-METHOXYETHOXY)ETHANOL, 2-METHOXYETHANOL, CARBONATE ION, ... | | 著者 | Matsuzawa, J, Wang, Y.X, Suzuki-Minakuchi, C, Nojiri, H. | | 登録日 | 2020-04-06 | | 公開日 | 2021-04-07 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Reduced oxygenase of carbazole 1,9a-dioxygenase
To Be Published
|
|
6RMB
 | | Crystal structure of the DEAH-box ATPase Prp2 in complex with Spp2 and ADP | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Putative mRNA splicing factor, ... | | 著者 | Hamann, F, Neumann, P, Ficner, R. | | 登録日 | 2019-05-06 | | 公開日 | 2020-02-05 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structural analysis of the intrinsically disordered splicing factor Spp2 and its binding to the DEAH-box ATPase Prp2.
Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
6H30
 | | The crystal structure of SBD1-SBD2 tandem of GlnPQ transporter | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Schuurman-Wolters, G.K, Guskov, A, Poolman, B. | | 登録日 | 2018-07-17 | | 公開日 | 2019-08-14 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | The crystal structure of SBD1-SBD2 tandem of GlnPQ transporter
To Be Published
|
|
1H5N
 | | DMSO REDUCTASE MODIFIED BY THE PRESENCE OF DMS AND AIR | | 分子名称: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, Dimethyl sulfoxide/trimethylamine N-oxide reductase, MOLYBDENUM(VI) ION, ... | | 著者 | Bailey, S, Adams, B, Smith, A.T, Richards, R.L, Lowe, D.J, Bray, R.C. | | 登録日 | 2001-05-22 | | 公開日 | 2002-05-17 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Reactions of Dimethyl Sulphoxide Reductase in the Presence of Dimethylsulphide and the Structure of the Dimethylsulphide-Modified Enzyme
Biochemistry, 40, 2001
|
|
5MZI
 | | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid | | 分子名称: | 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | 著者 | Rowland, P. | | 登録日 | 2017-01-31 | | 公開日 | 2017-04-19 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis.
J. Med. Chem., 60, 2017
|
|
5N0I
 | | Crystal structure of NDM-1 in complex with beta-mercaptoethanol - new refinement | | 分子名称: | BETA-MERCAPTOETHANOL, CHLORIDE ION, GLYCEROL, ... | | 著者 | Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A, King, D.T, Strynadka, N.C.J. | | 登録日 | 2017-02-03 | | 公開日 | 2017-04-05 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | A close look onto structural models and primary ligands of metallo-beta-lactamases.
Drug Resist. Updat., 40, 2018
|
|
7BWV
 | |
6C1W
 | | A tethered niacin-derived pincer complex with a nickel-carbon or sulfite-carbon bond in lactate racemase | | 分子名称: | (4S)-5-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-4-sulfo-1,4-dihydropyridine-3-carbothioic S-acid, 3-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium, Lactate racemase, ... | | 著者 | Fellner, M, Desguin, B, Hausinger, R.P, Hu, J. | | 登録日 | 2018-01-05 | | 公開日 | 2018-03-14 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.398 Å) | | 主引用文献 | Lactate Racemase Nickel-Pincer Cofactor Operates by a Proton-Coupled Hydride Transfer Mechanism.
Biochemistry, 57, 2018
|
|
6R5F
 | | Crystal structure of RIP1 kinase in complex with DHP77 | | 分子名称: | Receptor-interacting serine/threonine-protein kinase 1, [(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone | | 著者 | Thorpe, J.H, Campobasso, N, Harris, P.A. | | 登録日 | 2019-03-25 | | 公開日 | 2019-05-01 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (3.25 Å) | | 主引用文献 | Discovery and Lead-Optimization of 4,5-Dihydropyrazoles as Mono-Kinase Selective, Orally Bioavailable and Efficacious Inhibitors of Receptor Interacting Protein 1 (RIP1) Kinase.
J.Med.Chem., 62, 2019
|
|
7B4L
 | |
