6CPF
 
 | | Structure of dephosphorylated Aurora A (122-403) bound to AMPPCP in an active conformation | | Descriptor: | Aurora kinase A, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | | Authors: | Otten, R, Zorba, A, Padua, R.A.P, Kern, D. | | Deposit date: | 2018-03-13 | | Release date: | 2018-06-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Dynamics of human protein kinase Aurora A linked to drug selectivity.
Elife, 7, 2018
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6CZU
 | | BRD4(BD1) complexed with 3219 | | Descriptor: | 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1R)-1-hydroxyethyl]phenyl}methyl)pyridin-2(1H)-one, Bromodomain-containing protein 4, ... | | Authors: | Lakshminarasimhan, D, White, A, Suto, R.K. | | Deposit date: | 2018-04-09 | | Release date: | 2018-09-26 | | Last modified: | 2018-10-10 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Design and Characterization of Novel Covalent Bromodomain and Extra-Terminal Domain (BET) Inhibitors Targeting a Methionine.
J. Med. Chem., 61, 2018
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5S71
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with FUZS-5 | | Descriptor: | 5'-thiothymidine, CITRIC ACID, Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Bege, M, Bajusz, D, BorbAs, A, Keseru, G.M, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | Deposit date: | 2020-11-13 | | Release date: | 2020-11-25 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.941 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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7YKW
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6CWW
 | | Cs H-NOX mutant with unnatural amino acid 4-cyano-L-phenylalanine at site 5 | | Descriptor: | 2,2',2''-NITRILOTRIETHANOL, Methyl-accepting chemotaxis protein, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Kearney, C, Olenginski, L.T, Hirn, T.D, Fowler, G.D, Tariq, D, Brewer, S.H, Phillips-Piro, C.M. | | Deposit date: | 2018-03-31 | | Release date: | 2018-05-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.851 Å) | | Cite: | Exploring local solvation environments of a heme protein using the spectroscopic reporter 4-cyano-l-phenylalanine.
RSC Adv, 8, 2018
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7Y0D
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6CXV
 | | Structure of the S167H mutant of human indoleamine 2,3 dioxygenase in complex with tryptophan and cyanide | | Descriptor: | 2-(1H-indol-3-yl)ethanol, CYANIDE ION, Indoleamine 2,3-dioxygenase 1, ... | | Authors: | Lewis-Ballester, A, Yeh, S.-R, Karkashon, S, Batabyal, D, Poulos, T.L. | | Deposit date: | 2018-04-04 | | Release date: | 2018-06-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Inhibition Mechanisms of Human Indoleamine 2,3 Dioxygenase 1.
J. Am. Chem. Soc., 140, 2018
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6D27
 | | Crystal structure of the prostaglandin D2 receptor CRTH2 with CAY10471 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, OLEIC ACID, ... | | Authors: | Wang, L, Yao, D, Deepak, K, Liu, H, Gong, W, Fan, H, Wei, Z, Zhang, C. | | Deposit date: | 2018-04-13 | | Release date: | 2018-10-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.738 Å) | | Cite: | Structures of the Human PGD2Receptor CRTH2 Reveal Novel Mechanisms for Ligand Recognition.
Mol. Cell, 72, 2018
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5OVD
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in new crystal form | | Descriptor: | 1,2-ETHANEDIOL, Son of sevenless homolog 1 | | Authors: | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | | Deposit date: | 2017-08-28 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OXA
 | | Structure of the S205A mutant of the Cyan Fluorescent Protein Cerulean at pH 7.0 | | Descriptor: | Green fluorescent protein | | Authors: | Gotthard, G, von Stetten, D, Clavel, D, Noirclerc-Savoye, M, Royant, A. | | Deposit date: | 2017-09-06 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Chromophore Isomer Stabilization Is Critical to the Efficient Fluorescence of Cyan Fluorescent Proteins.
Biochemistry, 56, 2017
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6D0T
 | | De novo design of a fluorescence-activating beta barrel - BB1 | | Descriptor: | BB1 | | Authors: | Dou, J, Vorobieva, A.A, Sheffler, W, Doyle, L.A, Park, H, Bick, M.J, Mao, B, Foight, G.W, Lee, M, Carter, L, Sankaran, B, Ovchinnikov, S, Marcos, E, Huang, P, Vaughan, J.C, Stoddard, B.L, Baker, D. | | Deposit date: | 2018-04-10 | | Release date: | 2018-09-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | De novo design of a fluorescence-activating beta-barrel.
Nature, 561, 2018
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5OMY
 | | HIGH-SALT STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR 4P | | Descriptor: | 4-(3-methylbut-2-enoxy)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione, CHLORIDE ION, Casein kinase II subunit alpha | | Authors: | Hochscherf, J, Lindenblatt, D, Witulski, B, Birus, R, Aichele, D, Marminon, C, Bouaziz, Z, Le Borgne, M, Jose, J, Niefind, K. | | Deposit date: | 2017-08-02 | | Release date: | 2017-12-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Unexpected Binding Mode of a Potent Indeno[1,2-b]indole-Type Inhibitor of Protein Kinase CK2 Revealed by Complex Structures with the Catalytic Subunit CK2 alpha and Its Paralog CK2 alpha '.
Pharmaceuticals (Basel), 10, 2017
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7YCX
 | | The structure of INTAC-PEC complex | | Descriptor: | DNA-directed RNA polymerase II subunit E, DNA-directed RNA polymerase II subunit F, DNA-directed RNA polymerase II subunit RPB1,DNA-directed RNA polymerase II subunit RPB1, ... | | Authors: | Zheng, H, Jin, Q, Wang, X, Qi, Y, Liu, W, Ren, Y, Zhao, D, Chen, F.X, Cheng, J, Chen, X, Xu, Y. | | Deposit date: | 2022-07-02 | | Release date: | 2023-03-15 | | Last modified: | 2023-09-27 | | Method: | ELECTRON MICROSCOPY (4.18 Å) | | Cite: | Structural basis of INTAC-regulated transcription.
Protein Cell, 14, 2023
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5OXB
 | | Structure of blue-light irradiated Cerulean | | Descriptor: | Green fluorescent protein | | Authors: | Gotthard, G, von Stetten, D, Clavel, D, Noirclerc-Savoye, M, Royant, A. | | Deposit date: | 2017-09-06 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Chromophore Isomer Stabilization Is Critical to the Efficient Fluorescence of Cyan Fluorescent Proteins.
Biochemistry, 56, 2017
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2GNJ
 | | PKA three fold mutant model of Rho-kinase with Y-27632 | | Descriptor: | (R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE, cAMP-dependent protein kinase inhibitor alpha, cAMP-dependent protein kinase, ... | | Authors: | Bonn, S, Herrero, S, Breitenlechner, C.B, Engh, R.A, Gassel, M, Bossemeyer, D. | | Deposit date: | 2006-04-10 | | Release date: | 2006-05-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Structural analysis of protein kinase A mutants with Rho-kinase inhibitor specificity
J.Biol.Chem., 281, 2006
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2GNN
 | | Crystal Structure of the Orf Virus NZ2 Variant of VEGF-E | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, BENZAMIDINE, ... | | Authors: | Prota, A.E, Pieren, M, Wagner, A, Kostrewa, D, Winkler, F.K, Ballmer-Hofer, K. | | Deposit date: | 2006-04-10 | | Release date: | 2006-05-09 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of the Orf virus NZ2 variant of vascular endothelial growth factor-E. Implications for receptor specificity.
J.Biol.Chem., 281, 2006
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7YDQ
 | | Structure of PfNT1(Y190A)-GFP in complex with GSK4 | | Descriptor: | 5-methyl-N-[2-(2-oxidanylideneazepan-1-yl)ethyl]-2-phenyl-1,3-oxazole-4-carboxamide, Nucleoside transporter 1,Green fluorescent protein | | Authors: | Wang, C, Yu, L.Y, Li, J.L, Ren, R.B, Deng, D. | | Deposit date: | 2022-07-04 | | Release date: | 2023-04-26 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (4.04 Å) | | Cite: | Structural basis of the substrate recognition and inhibition mechanism of Plasmodium falciparum nucleoside transporter PfENT1.
Nat Commun, 14, 2023
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2J9X
 | | Tryptophan Synthase in complex with GP, alpha-D,L-glycerol-phosphate, Cs, pH6.5 - alpha aminoacrylate form - (GP)E(A-A) | | Descriptor: | 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID, CESIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Ngo, H, Kimmich, N, Harris, R, Niks, D, Blumenstein, L, Kulik, V, Barends, T.R, Schlichting, I, Dunn, M.F. | | Deposit date: | 2006-11-16 | | Release date: | 2007-06-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Allosteric Regulation of Substrate Channeling in Tryptophan Synthase: Modulation of the L-Serine Reaction in Stage I of the Beta-Reaction by Alpha-Site Ligands.
Biochemistry, 46, 2007
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7XX6
 | | Crystal Structure of Nucleosome-H1.0 Linker Histone Assembly (sticky-169a DNA fragment) | | Descriptor: | CALCIUM ION, DNA (169-MER), Histone H1.0, ... | | Authors: | Adhireksan, Z, Qiuye, B, Lee, P.L, Sharma, D, Padavattan, S, Davey, C.A. | | Deposit date: | 2022-05-28 | | Release date: | 2023-05-31 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.39 Å) | | Cite: | Crystal Structure of Nucleosome-H1.0 Linker Histone Assembly (sticky-169a DNA fragment)
To Be Published
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7XVM
 | | Crystal Structure of Nucleosome-H5 Linker Histone Assembly (sticky-169a DNA fragment) | | Descriptor: | CALCIUM ION, CHLORIDE ION, DNA (169-MER), ... | | Authors: | Adhireksan, Z, Qiuye, B, Lee, P.L, Sharma, D, Padavattan, S, Davey, C.A. | | Deposit date: | 2022-05-24 | | Release date: | 2023-05-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Crystal Structure of Nucleosome-H1.0 Linker Histone Assembly (sticky-169a DNA fragment)
To Be Published
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7XVL
 | | Crystal Structure of Nucleosome-H1.0 Linker Histone Assembly (sticky-169an DNA fragment) | | Descriptor: | DNA (169-MER), Histone H1.0, Histone H2A type 1-B/E, ... | | Authors: | Adhireksan, Z, Qiuye, B, Lee, P.L, Sharma, D, Padavattan, S, Davey, C.A. | | Deposit date: | 2022-05-24 | | Release date: | 2023-05-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.506 Å) | | Cite: | Crystal Structure of Nucleosome-H1.0 Linker Histone Assembly (sticky-169an DNA fragment)
To Be Published
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2K4L
 | | Solution structure of a 2:1C2-(2-naphthyl)pyrrolo[2,1-c][1,4]benzodiazepine (PBD) DNA adduct: molecular basis for unexpectedly high DNA helix stabilization. | | Descriptor: | (11aS)-7,8-dimethoxy-2-naphthalen-2-yl-1,10,11,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one, 5'-D(*DAP*DAP*DTP*DCP*DTP*DTP*DTP*DAP*DAP*DAP*DGP*DAP*DTP*DT)-3' | | Authors: | Antonow, D, Barata, T, Jenkins, T.C, Parkinson, G.N, Howard, P.W, Thurston, D.E, Zloh, M. | | Deposit date: | 2008-06-13 | | Release date: | 2008-10-28 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution structure of a 2:1 C2-(2-naphthyl) pyrrolo[2,1-c][1,4]benzodiazepine DNA adduct: molecular basis for unexpectedly high DNA helix stabilization.
Biochemistry, 47, 2008
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3QCP
 | | QSOX from Trypanosoma brucei | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, QSOX from Trypanosoma brucei (TbQSOX) | | Authors: | Alon, A, Fass, D. | | Deposit date: | 2011-01-17 | | Release date: | 2012-05-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The dynamic disulphide relay of quiescin sulphydryl oxidase.
Nature, 488, 2012
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7XX5
 | | Crystal Structure of Nucleosome-H1.3 Linker Histone Assembly (sticky-169a DNA fragment) | | Descriptor: | CALCIUM ION, DNA (169-MER), Histone H1.3, ... | | Authors: | Adhireksan, Z, Qiuye, B, Lee, P.L, Sharma, D, Padavattan, S, Davey, C.A. | | Deposit date: | 2022-05-28 | | Release date: | 2023-05-31 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | Crystal Structure of Nucleosome-H1.0 Linker Histone Assembly (sticky-169a DNA fragment)
To Be Published
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5RL3
 | | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-39 (Mpro-x3117) | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-[(oxan-4-yl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Zaidman, D, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Gorrie-Stone, T.J, Skyner, R, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-08-05 | | Release date: | 2020-12-02 | | Last modified: | 2021-07-07 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors
To Be Published
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