6TEW
 
 | | Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the 2-aminothiazole-type inhibitor 27 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxidanyl-benzoic acid, Casein kinase II subunit alpha' | | Authors: | Niefind, K, Lindenblatt, D, Jose, J, Applegate, V.M, Nickelsen, A. | | Deposit date: | 2019-11-12 | | Release date: | 2020-07-08 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.082 Å) | | Cite: | Structural and Mechanistic Basis of the Inhibitory Potency of Selected 2-Aminothiazole Compounds on Protein Kinase CK2.
J.Med.Chem., 63, 2020
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4Z2E
 | | Quinolone(Trovafloxacin)-DNA cleavage complex of gyrase from S. pneumoniae | | Descriptor: | DNA gyrase subunit A, DNA gyrase subunit B, MAGNESIUM ION, ... | | Authors: | Laponogov, I, Veselkov, D.A, Pan, X.-S, Selvarajah, J, Crevel, I.M.-T, Fisher, L.M, Sanderson, M.R. | | Deposit date: | 2015-03-29 | | Release date: | 2016-09-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.46 Å) | | Cite: | Structural studies of the drug-stabilized cleavage complexes of topoisomerase IV and gyrase from Streptococcus pneumoniae
To Be Published
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6T4G
 | | ROR(gamma)t ligand binding domain in complex with cholesterol and allosteric ligand FM26 | | Descriptor: | 4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid, CHOLESTEROL, GLYCEROL, ... | | Authors: | de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | | Deposit date: | 2019-10-14 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t.
Proc.Natl.Acad.Sci.USA, 118, 2021
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4Z33
 | | Crystal structure of the syntenin PDZ1 and PDZ2 tandem in complex with the Frizzled 7 C-terminal fragment and PIP2 | | Descriptor: | ACETATE ION, D-MYO-INOSITOL-4,5-BISPHOSPHATE, GLYCEROL, ... | | Authors: | Egea-Jimenez, A.L, Gallardo, R, Garcia-Pino, A, Ivarsson, Y, Wawrzyniak, A.M, Kashyap, R, Loris, R, Schymkowitz, J, Rousseau, F, Zimmermann, P. | | Deposit date: | 2015-03-30 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystal structure of the syntenin PDZ1 and PDZ2 tandem in complex with the Frizzled 7 C-terminal fragment and PIP2
To Be Published
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1AWF
 | | NOVEL COVALENT THROMBIN INHIBITOR FROM PLANT EXTRACT | | Descriptor: | ALPHA THROMBIN, HIRUGEN, R3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-12,16-DIHYDROXY-14-HYDROXYMETHYL-4,10,13-TRIMETHYL-2,3,4,5,6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4-CARBOXYLIC ACID IDOPYRANOSYL ESTER | | Authors: | Jhoti, H, Cleasby, A, Wonacott, A. | | Deposit date: | 1997-10-02 | | Release date: | 1998-10-28 | | Last modified: | 2018-04-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Novel natural product 5,5-trans-lactone inhibitors of human alpha-thrombin: mechanism of action and structural studies.
Biochemistry, 37, 1998
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6GF0
 | | Lysozyme structure determined from SFX data using a Sheet-on-Sheet chipless chip | | Descriptor: | Lysozyme C | | Authors: | Doak, R.B, Gorel, A, Foucar, L, Gruenbein, M.L, Hilpert, M, Kloos, M, Nass Kovacs, G, Roome, C, Shoeman, R.L, Stricker, M, Tono, K, You, D, Ueda, K, Sherrel, D, Owen, R, Barends, T.R.M, Schlichting, I. | | Deposit date: | 2018-04-27 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystallography on a chip - without the chip: sheet-on-sheet sandwich.
Acta Crystallogr D Struct Biol, 74, 2018
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5I0K
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4ZET
 | | Blood dendritic cell antigen 2 (BDCA-2) complexed with GalGlcNAcMan | | Descriptor: | C-type lectin domain family 4 member C, CALCIUM ION, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose | | Authors: | Jegouzo, S.A.F, Feinberg, H, Dungarwalla, T, Drickamer, K, Weis, W.I, Taylor, M.E. | | Deposit date: | 2015-04-20 | | Release date: | 2015-05-27 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A Novel Mechanism for Binding of Galactose-terminated Glycans by the C-type Carbohydrate Recognition Domain in Blood Dendritic Cell Antigen 2.
J.Biol.Chem., 290, 2015
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6GG8
 | | Mineralocorticoid receptor in complex with (s)-13 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Mineralocorticoid receptor, Nuclear receptor coactivator 1, ... | | Authors: | Edman, K, Aagaard, A, Tangefjord, S. | | Deposit date: | 2018-05-03 | | Release date: | 2019-01-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification of Mineralocorticoid Receptor Modulators with Low Impact on Electrolyte Homeostasis but Maintained Organ Protection.
J.Med.Chem., 62, 2019
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1AZW
 | | PROLINE IMINOPEPTIDASE FROM XANTHOMONAS CAMPESTRIS PV. CITRI | | Descriptor: | PROLINE IMINOPEPTIDASE | | Authors: | Medrano, F.J, Alonso, J, Garcia, J.L, Romero, A, Bode, W, Gomis-Ruth, F.X. | | Deposit date: | 1997-11-22 | | Release date: | 1999-01-13 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure of proline iminopeptidase from Xanthomonas campestris pv. citri: a prototype for the prolyl oligopeptidase family.
EMBO J., 17, 1998
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5I0Y
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7KDY
 | | Crystal structure of Streptomyces tokunonesis TokK with hydroxycobalamin, 5'-deoxyadenosine, methionine, and (2R)-pantetheinylated carbapenam | | Descriptor: | (2R,3R,5R)-3-{[2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 5'-DEOXYADENOSINE, COBALAMIN, ... | | Authors: | Knox, H.L, Booker, S.J, Boal, A.K. | | Deposit date: | 2020-10-09 | | Release date: | 2022-01-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.939 Å) | | Cite: | Structure of a B 12 -dependent radical SAM enzyme in carbapenem biosynthesis.
Nature, 602, 2022
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7Z63
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3M4A
 | | Crystal structure of a bacterial topoisomerase IB in complex with DNA reveals a secondary DNA binding site | | Descriptor: | ACETIC ACID, DNA (5'-D(*GP*AP*AP*TP*AP*AP*GP*GP*GP*CP*GP*C)-3'), DNA (5'-D(*GP*CP*GP*CP*CP*CP*TP*TP*AP*TP*TP*C)-3'), ... | | Authors: | Patel, A, Yakovleva, L, Shuman, S, Mondragon, A. | | Deposit date: | 2010-03-10 | | Release date: | 2010-07-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structure of a bacterial topoisomerase IB in complex with DNA reveals a secondary DNA binding site.
Structure, 18, 2010
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6GIZ
 | | PURPLE ACID PHYTASE FROM WHEAT ISOFORM B2 - SUBSTRATE COMPLEX | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Faba-Rodriguez, R, Brearley, C.A, Hemmings, A.M. | | Deposit date: | 2018-05-15 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Structure of a cereal purple acid phytase provides new insights to phytate degradation in plants.
Plant Commun., 3, 2022
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7Z3L
 | | Autotaxin in complex with hybrid compound ziritaxestat (GLPG1690) | | Descriptor: | 2-[[2-ethyl-8-methyl-6-[4-[2-(3-oxidanylazetidin-1-yl)-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Salgado-Polo, F, Ford, P, Heckmann, B, Perrakis, A. | | Deposit date: | 2022-03-02 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Autotaxin facilitates selective LPA receptor signaling.
Cell Chem Biol, 30, 2023
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7KT1
 | | DNA Polymerase Mu, dGTP:At Reaction State Ternary Complex, 50 mM Mn2+ (180min) | | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Jamsen, J.A, Wilson, S.H. | | Deposit date: | 2020-11-24 | | Release date: | 2022-01-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.665 Å) | | Cite: | Watching a double strand break repair polymerase insert a pro-mutagenic oxidized nucleotide.
Nat Commun, 12, 2021
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6N69
 | | rat hPGDS complexed with a quinoline | | Descriptor: | GLUTATHIONE, Hematopoietic prostaglandin D synthase, quinoline-3-carbonitrile | | Authors: | Shewchuk, L.M, Cleasby, A. | | Deposit date: | 2018-11-26 | | Release date: | 2019-03-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The discovery of quinoline-3-carboxamides as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors.
Bioorg. Med. Chem., 27, 2019
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6AZM
 | | Crystal structure of the 580 germline antibody bound to circumsporozoite protein NANP 5-mer | | Descriptor: | 580 germline antibody, heavy chain, light chain, ... | | Authors: | Scally, S.W, Bosch, A, Triller, G, Wardemann, H, Julien, J.P. | | Deposit date: | 2017-09-11 | | Release date: | 2017-12-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Natural Parasite Exposure Induces Protective Human Anti-Malarial Antibodies.
Immunity, 47, 2017
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4YAQ
 | | Crystal structure of a computationally optimized PG9 mutant | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, PG9_N100FY Fab heavy chain, ... | | Authors: | Murrell, S, Julien, J.P, Wilson, I.A. | | Deposit date: | 2015-02-17 | | Release date: | 2015-06-03 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Redesigned HIV antibodies exhibit enhanced neutralizing potency and breadth.
J.Clin.Invest., 125, 2015
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6B1G
 | | Solution structure of TDP-43 N-terminal domain dimer. | | Descriptor: | TAR DNA-binding protein 43, S48E Mutant, Y4R Mutant | | Authors: | Naik, M.T, Wang, A, Conicella, A, Fawzi, N.L. | | Deposit date: | 2017-09-18 | | Release date: | 2018-02-28 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | A single N-terminal phosphomimic disrupts TDP-43 polymerization, phase separation, and RNA splicing.
EMBO J., 37, 2018
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6GHZ
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4Y4Z
 | | Endothiapepsin in complex with fragment 73 | | Descriptor: | (1Z)-N,N-diethylethanimidamide, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Schiebel, J, Heine, A, Klebe, G. | | Deposit date: | 2015-02-11 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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6GIH
 | | Crystal Structure of CK2alpha with CAM187 bound | | Descriptor: | ACETATE ION, Casein kinase II subunit alpha, [3-chloranyl-5-(1~{H}-indol-4-yl)phenyl]methanamine | | Authors: | Brear, P, Iegre, J, North, A, De Fusco, C, Georgiou, K, Lubin, A, Carro, L, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2018-05-11 | | Release date: | 2018-05-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Novel non-ATP competitive small molecules targeting the CK2 alpha / beta interface.
Bioorg. Med. Chem., 26, 2018
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5TRN
 | | Solution Structure of a DNA Dodecamer with 8-oxoguanine at the 4th position and 5-methylcytosine at the 9th position | | Descriptor: | DNA (5'-D(*CP*GP*CP*(8OG)P*AP*AP*TP*TP*(DMC)P*GP*CP*G)-3') | | Authors: | Hoppins, J.J, Gruber, D.R, Miears, H.L, Endutkin, A.V, Zharkov, D.O, Smirnov, S.L. | | Deposit date: | 2016-10-26 | | Release date: | 2017-06-28 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Oxidative damage to epigenetically methylated sites affects DNA stability, dynamics and enzymatic demethylation.
Nucleic Acids Res., 46, 2018
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