7AWS
 
 | | Structure of SARS-CoV-2 Main Protease bound to TH-302. | | Descriptor: | 3C-like proteinase, 5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine, CHLORIDE ION, ... | | Authors: | 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. | | Deposit date: | 2020-11-09 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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6PKG
 | | Zebrafish N-acetylglucosamine-1-phosphodiester alpha-N-acetylglucosaminidase (NAGPA) catalytic domain auto-inhibited by pro-peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HEXAETHYLENE GLYCOL, IODIDE ION, ... | | Authors: | Gorelik, A, Illes, K, Nagar, B. | | Deposit date: | 2019-06-29 | | Release date: | 2020-02-19 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of the Mannose-6-Phosphate Uncovering Enzyme.
Structure, 28, 2020
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7AXM
 | | Structure of SARS-CoV-2 Main Protease bound to Pelitinib | | Descriptor: | (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide, 3C-like proteinase, DIMETHYL SULFOXIDE, ... | | Authors: | Guenther, S, Reinke, P.Y.A, 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, Lane, T.J, Dunkel, I, 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. | | Deposit date: | 2020-11-09 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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6W07
 | | Bruton's tyrosine kinase in complex with compound 1 | | Descriptor: | DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK, ~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2020-02-29 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases.
J.Med.Chem., 63, 2020
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6W1A
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1EO5
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6PBI
 | | Crystal Structure of EcDsbA in a complex with purified morpholine 8 | | Descriptor: | 2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | Deposit date: | 2019-06-13 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
J.Med.Chem., 63, 2020
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6VO6
 | | Crystal Structure of Cj1427, an Essential NAD-dependent Dehydrogenase from Campylobacter jejuni, in the Presence of NADH and GDP | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, CHLORIDE ION, ... | | Authors: | Anderson, T.K, Spencer, K.D, Thoden, J.B, Huddleston, J.P, Raushel, F.M, Holden, H.M. | | Deposit date: | 2020-01-30 | | Release date: | 2020-04-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural Analysis of Cj1427, an Essential NAD-Dependent Dehydrogenase for the Biosynthesis of the Heptose Residues in the Capsular Polysaccharides ofCampylobacter jejuni.
Biochemistry, 59, 2020
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6CS2
 | | SARS Spike Glycoprotein - human ACE2 complex, Stabilized variant, all ACE2-bound particles | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, ... | | Authors: | Kirchdoerfer, R.N, Wang, N, Pallesen, J, Turner, H.L, Cottrell, C.A, McLellan, J.S, Ward, A.B. | | Deposit date: | 2018-03-19 | | Release date: | 2018-04-11 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | Stabilized coronavirus spikes are resistant to conformational changes induced by receptor recognition or proteolysis.
Sci Rep, 8, 2018
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6PGJ
 | | Crystal Structure of EcDsbA in a complex with unpurified reaction product A5 (Morpholine carboxylic acid 7) | | Descriptor: | (3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, (3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, COPPER (II) ION, ... | | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | Deposit date: | 2019-06-24 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
J.Med.Chem., 63, 2020
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6PD4
 | | Crystal Structure of Hendra Virus Attachment G Glycoprotein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Attachment glycoprotein, ... | | Authors: | Xu, K, Nikolov, D.B. | | Deposit date: | 2019-06-18 | | Release date: | 2019-11-27 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | New insights into the Hendra virus attachment and entry process from structures of the virus G glycoprotein and its complex with Ephrin-B2.
PLoS ONE, 7, 2012
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6CS1
 | | SARS Spike Glycoprotein, Trypsin-cleaved, Stabilized variant, two S1 CTDs in an upwards conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein,Fibritin, ... | | Authors: | Kirchdoerfer, R.N, Wang, N, Pallesen, J, Turner, H.L, Cottrell, C.A, McLellan, J.S, Ward, A.B. | | Deposit date: | 2018-03-19 | | Release date: | 2018-04-11 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (4.6 Å) | | Cite: | Stabilized coronavirus spikes are resistant to conformational changes induced by receptor recognition or proteolysis.
Sci Rep, 8, 2018
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6CRQ
 | | Glutaraldehyde-treated BG505 SOSIP.664 Env in complex with PGV04 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp160, ... | | Authors: | Pallesen, J, Ward, A.B. | | Deposit date: | 2018-03-19 | | Release date: | 2018-04-18 | | Last modified: | 2022-03-16 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Structural and immunologic correlates of chemically stabilized HIV-1 envelope glycoproteins.
PLoS Pathog., 14, 2018
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5WPJ
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6VSE
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6VS5
 | | Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid (fragment 1) | | Descriptor: | 5-methyl-1-phenyl-pyrazole-4-carboxylic acid, COBALT (II) ION, Dihydrofolate reductase, ... | | Authors: | Ribeiro, J.A, Tyrakis, P, Blundell, T, Dias, M.V.B. | | Deposit date: | 2020-02-10 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.758 Å) | | Cite: | Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
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6VWP
 | | Crystal structure of E. coli guanosine kinase in complex with ppGpp | | Descriptor: | GUANOSINE, GUANOSINE-5',3'-TETRAPHOSPHATE, Inosine-guanosine kinase, ... | | Authors: | Wang, B, Grant, R.A, Laub, M.T. | | Deposit date: | 2020-02-20 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.45 Å) | | Cite: | ppGpp Coordinates Nucleotide and Amino-Acid Synthesis in E. coli During Starvation.
Mol.Cell, 80, 2020
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1EO7
 | | BACILLUS CIRCULANS STRAIN 251 CYCLODEXTRIN GLYCOSYLTRANSFERASE IN COMPLEX WITH MALTOHEXAOSE | | Descriptor: | CALCIUM ION, PROTEIN (CYCLODEXTRIN GLYCOSYLTRANSFERASE), alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ... | | Authors: | Uitdehaag, J.C.M, Dijkstra, B.W. | | Deposit date: | 2000-03-22 | | Release date: | 2000-11-22 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Structures of maltohexaose and maltoheptaose bound at the donor sites of cyclodextrin glycosyltransferase give insight into the mechanisms of transglycosylation activity and cyclodextrin size specificity.
Biochemistry, 39, 2000
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6PIQ
 | | Crystal Structure of EcDsbA in a complex with unpurified reaction product G6 (pyrazole 9) | | Descriptor: | 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | Deposit date: | 2019-06-26 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
J.Med.Chem., 63, 2020
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6CTA
 | | Structure of the human cGAS-DNA complex with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cyclic GMP-AMP synthase, DNA (5'-D(*AP*AP*AP*TP*TP*GP*CP*CP*GP*AP*AP*GP*AP*CP*GP*A)-3'), ... | | Authors: | Zhou, W, Whiteley, A.T, de Oliveira Mann, C.C, Morehouse, B.R, Mekalanos, J.J, Kranzusch, P.J. | | Deposit date: | 2018-03-22 | | Release date: | 2018-07-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.779 Å) | | Cite: | Structure of the Human cGAS-DNA Complex Reveals Enhanced Control of Immune Surveillance.
Cell, 174, 2018
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1ED4
 | | BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN COMPLEXED WITH IPITU (H4B FREE) | | Descriptor: | ACETATE ION, CACODYLIC ACID, GLYCEROL, ... | | Authors: | Raman, C.S, Li, H, Martasek, P, Kral, V, Masters, B.S.S, Poulos, T.L. | | Deposit date: | 2000-01-26 | | Release date: | 2000-10-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Mapping the active site polarity in structures of endothelial nitric oxide synthase heme domain complexed with isothioureas.
J.Inorg.Biochem., 81, 2000
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5WUF
 | | Structural basis for conductance through TRIC cation channels | | Descriptor: | CADMIUM ION, Putative membrane protein | | Authors: | Mao, Y, Gao, F, Su, M, Wang, X.H, Zeng, Y, Bruni, R, Kloss, B, Hendrickson, W.A, Chen, Y.H, New York Consortium on Membrane Protein Structure (NYCOMPS) | | Deposit date: | 2016-12-17 | | Release date: | 2017-08-09 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Structural basis for conductance through TRIC cation channels.
Nat Commun, 8, 2017
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5WJ2
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1ENT
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6W0S
 | | Crystal structure of substrate free cytochrome P450 NasF5053 from Streptomyces sp. NRRL F-5053 | | Descriptor: | BROMIDE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Luo, Z, Jia, X, Sun, C, Qu, X, Kobe, B. | | Deposit date: | 2020-03-02 | | Release date: | 2020-11-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Molecular basis of regio- and stereo-specificity in biosynthesis of bacterial heterodimeric diketopiperazines.
Nat Commun, 11, 2020
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