4FEX
 
 | | Crystal structure of the aminoglycoside phosphotransferase APH(3')-Ia, with substrate kanamycin and small molecule inhibitor tyrphostin AG1478 | | Descriptor: | ACETATE ION, Aminoglycoside 3'-phosphotransferase AphA1-IAB, KANAMYCIN A, ... | | Authors: | Stogios, P.J, Evdokimova, E, Wawrzak, Z, Minasov, G, Egorova, O, Di Leo, R, Shakya, T, Spanogiannopoulos, P, Wright, G.D, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2012-05-30 | | Release date: | 2012-06-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Structure-guided optimization of protein kinase inhibitors reverses aminoglycoside antibiotic resistance.
Biochem.J., 454, 2013
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6QXW
 | | Pink beam serial crystallography: Lysozyme, 5 us exposure, 24344 patterns merged (3 chips) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Lieske, J, Tolstikova, A, Meents, A. | | Deposit date: | 2019-03-08 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 1 kHz fixed-target serial crystallography using a multilayer monochromator and an integrating pixel detector.
Iucrj, 6, 2019
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6QXY
 | | Pink beam serial crystallography: Lysozyme, 5 us exposure, 8813 patterns merged (1 chip) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Lieske, J, Tolstikova, A, Meents, A. | | Deposit date: | 2019-03-08 | | Release date: | 2019-10-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 1 kHz fixed-target serial crystallography using a multilayer monochromator and an integrating pixel detector.
Iucrj, 6, 2019
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6QY2
 | | Pink beam serial crystallography: Lysozyme, 5 us exposure, 750 patterns merged | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Lieske, J, Tolstikova, A, Meents, A. | | Deposit date: | 2019-03-08 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 1 kHz fixed-target serial crystallography using a multilayer monochromator and an integrating pixel detector.
Iucrj, 6, 2019
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2YAU
 | | X-ray structure of the Leishmania infantum tryopanothione reductase in complex with auranofin | | Descriptor: | 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranose, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Baiocco, P, Ilari, A, Colotti, G. | | Deposit date: | 2011-02-24 | | Release date: | 2012-01-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | A Gold-Containing Drug Against Parasitic Polyamine Metabolism: The X-Ray Structure of Trypanothione Reductase from Leishmania Infantum in Complex with Auranofin Reveals a Dual Mechanism of Enzyme Inhibition.
Amino Acids, 42, 2012
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3HKO
 | | Crystal structure of a cdpk kinase domain from cryptosporidium Parvum, cgd7_40 | | Descriptor: | Calcium/calmodulin-dependent protein kinase with a kinase domain and 2 calmodulin-like EF hands, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Wernimont, A.K, Hutchinson, A, Wasney, G, Vedadi, M, MacKenzie, F, Kozieradzki, I, Cossar, D, Weigelt, J, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Botchkarev, A, Hui, R, Artz, J.D, Amani, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-05-25 | | Release date: | 2009-06-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of a cdpk kinase domain from cryptosporidium Parvum, cgd7_40
To be Published
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6QY5
 | | Pink beam serial crystallography: Lysozyme, 1 us exposure, 4448 patterns merged (1 chip) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Lieske, J, Tolstikova, A, Meents, A. | | Deposit date: | 2019-03-08 | | Release date: | 2019-10-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | 1 kHz fixed-target serial crystallography using a multilayer monochromator and an integrating pixel detector.
Iucrj, 6, 2019
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6QXV
 | | Pink beam serial crystallography: Proteinase K, 1 us exposure, 1585 patterns merged (2 chips) | | Descriptor: | CALCIUM ION, CHLORIDE ION, Proteinase K, ... | | Authors: | Tolstikova, A, Oberthuer, D, Meents, A. | | Deposit date: | 2019-03-08 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | 1 kHz fixed-target serial crystallography using a multilayer monochromator and an integrating pixel detector.
Iucrj, 6, 2019
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6QY0
 | | Pink beam serial crystallography: Lysozyme, 5 us exposure, 3000 patterns merged | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Lieske, J, Tolstikova, A, Meents, A. | | Deposit date: | 2019-03-08 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 1 kHz fixed-target serial crystallography using a multilayer monochromator and an integrating pixel detector.
Iucrj, 6, 2019
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6QY4
 | | Pink beam serial crystallography: Lysozyme, 1 us exposure, 14793 patterns merged | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Lieske, J, Tolstikova, A, Meents, A. | | Deposit date: | 2019-03-08 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | 1 kHz fixed-target serial crystallography using a multilayer monochromator and an integrating pixel detector.
Iucrj, 6, 2019
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6KSN
 | | Structure of a Zn-bound camelid single domain antibody | | Descriptor: | 1,2-ETHANEDIOL, ICab3, SODIUM ION, ... | | Authors: | Kumar, S, Athreya, A, Penmatsa, A. | | Deposit date: | 2019-08-24 | | Release date: | 2019-11-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Isolation and structural characterization of a Zn2+-bound single-domain antibody against NorC, a putative multidrug efflux transporter in bacteria.
J.Biol.Chem., 295, 2020
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6LAU
 | | the wildtype SAM-VI riboswitch bound to SAH | | Descriptor: | CESIUM ION, GUANOSINE-5'-TRIPHOSPHATE, RNA (54-MER), ... | | Authors: | Ren, A, Sun, A. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.109 Å) | | Cite: | SAM-VI riboswitch structure and signature for ligand discrimination.
Nat Commun, 10, 2019
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6LF7
 | | Crystal structure of the complex of goat lactoperoxidase with hypothiocyanite and hydrogen peroxide at 1.79 A resolution. | | Descriptor: | 1,2-ETHANEDIOL, 1-(OXIDOSULFANYL)METHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Viswanathan, V, Tyagi, T.K, Singh, R.P, Singh, A.K, Singh, A, Bhushan, A, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2019-11-30 | | Release date: | 2020-01-22 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.794 Å) | | Cite: | Crystal structure of the complex of goat lactoperoxidase with hypothiocyanite and hydrogen peroxide at 1.79 A resolution.
To Be Published
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1MJN
 | | Crystal Structure of the intermediate affinity aL I domain mutant | | Descriptor: | Integrin alpha-L, MAGNESIUM ION | | Authors: | Shimaoka, M, Xiao, T, Liu, J.H, Yang, Y.T, Dong, Y.C, Jun, C.D, McCormack, A, Zhang, R.G, Wang, J.H, Springer, T.A. | | Deposit date: | 2002-08-28 | | Release date: | 2003-01-28 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structures of the alphaL I Domain and its Complex with ICAM-1 reveal a Shape-shifting Pathway for Integrin Regulation
Cell(Cambridge,Mass.), 112, 2003
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7QKD
 | | Crystal structure of human Cathepsin L in complex with covalently bound MG132 | | Descriptor: | ACETATE ION, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | Deposit date: | 2021-12-17 | | Release date: | 2022-12-28 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 2024
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6DLQ
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6DLT
 | | PRPP Riboswitch bound to PRPP, native structure | | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, MAGNESIUM ION, PRPP Riboswitch, ... | | Authors: | Peselis, A, Serganov, A. | | Deposit date: | 2018-06-02 | | Release date: | 2018-11-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | ykkC riboswitches employ an add-on helix to adjust specificity for polyanionic ligands.
Nat. Chem. Biol., 14, 2018
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6DXX
 | | Human N-acylethanolamine-hydrolyzing acid amidase (NAAA) in complex with non-covalent benzothiazole-piperazine inhibitor ARN19702, in presence of Triton X-100 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANOL, ... | | Authors: | Gorelik, A, Gebai, A, Illes, K, Piomelli, D, Nagar, B. | | Deposit date: | 2018-07-01 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Molecular mechanism of activation of the immunoregulatory amidase NAAA.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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1MC7
 | | Solution Structure of mDvl1 PDZ domain | | Descriptor: | Segment polarity protein dishevelled homolog DVL-1 | | Authors: | Wong, H.-C, Bourdelas, A, Shao, Y, Wu, D, Shi, D.L, Zheng, J. | | Deposit date: | 2002-08-05 | | Release date: | 2003-09-23 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Direct binding of the PDZ domain of Dishevelled to a conserved internal sequence in the C-terminal region of Frizzled
Mol.Cell, 12, 2003
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6DLS
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6DML
 | | A multiconformer ligand model of 3,5 dimethylisoxaxole bound to the bromodomain of human BRD4 | | Descriptor: | 1,2-ETHANEDIOL, 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid, Bromodomain-containing protein 4 | | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2018-06-05 | | Release date: | 2018-12-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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6DWU
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6DY0
 | | Rabbit N-acylethanolamine-hydrolyzing acid amidase (NAAA) covalently bound to beta-lactam inhibitor ARN726, in presence of Triton X-100 | | Descriptor: | (2S)-3-amino-2-{[(4-cyclohexylbutoxy)carbonyl]amino}propanethioic S-acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANOL, ... | | Authors: | Gorelik, A, Gebai, A, Illes, K, Piomelli, D, Nagar, B. | | Deposit date: | 2018-07-01 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.014 Å) | | Cite: | Molecular mechanism of activation of the immunoregulatory amidase NAAA.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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8RJY
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3899 (compound 58 in publication) | | Descriptor: | 3C-like proteinase nsp5, ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(4-chlorophenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]thiophene-2-carboxamide | | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | | Deposit date: | 2023-12-22 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs.
J.Med.Chem., 67, 2024
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8RXX
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