5NH8
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5EI8
| Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | Descriptor: | DIMETHYL SULFOXIDE, Dual specificity protein kinase TTK, ~{N}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | Deposit date: | 2015-10-29 | Release date: | 2016-04-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach. J.Med.Chem., 59, 2016
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6N9O
| Crystal structure of human GSDMD | Descriptor: | Gasdermin-D | Authors: | Liu, Z, Wang, C, Yang, J, Xiao, T.S. | Deposit date: | 2018-12-03 | Release date: | 2019-06-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Crystal Structures of the Full-Length Murine and Human Gasdermin D Reveal Mechanisms of Autoinhibition, Lipid Binding, and Oligomerization. Immunity, 51, 2019
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5JC1
| Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC55 and manganese | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | Deposit date: | 2016-04-14 | Release date: | 2016-08-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin. Chemmedchem, 11, 2016
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6Z32
| Human cation-independent mannose 6-phosphate/IGF2 receptor domains 7-11 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Cation-independent mannose-6-phosphate receptor, SULFATE ION, ... | Authors: | Bochel, A.J, Williams, C, McCoy, A.J, Hoppe, H, Winter, A.J, Nicholls, R.D, Harlos, K, Jones, Y.E, Berger, I, Hassan, B, Crump, M.P. | Deposit date: | 2020-05-19 | Release date: | 2020-08-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.47 Å) | Cite: | Structure of the Human Cation-Independent Mannose 6-Phosphate/IGF2 Receptor Domains 7-11 Uncovers the Mannose 6-Phosphate Binding Site of Domain 9. Structure, 28, 2020
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1VS0
| Crystal Structure of the Ligase Domain from M. tuberculosis LigD at 2.4A | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Putative DNA ligase-like protein Rv0938/MT0965, ... | Authors: | Akey, D, Martins, A, Aniukwu, J, Glickman, M.S, Shuman, S, Berger, J.M, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2006-01-27 | Release date: | 2006-02-28 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structure and Nonhomologous End-joining Function of the Ligase Component of Mycobacterium DNA Ligase D. J.Biol.Chem., 281, 2006
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6N9E
| Crystal structure of the Thermus thermophilus 70S ribosome in complex with a short substrate mimic CC-Pmn and bound to mRNA and P-site tRNA at 3.7A resolution | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S Ribosomal Protein S19, ... | Authors: | Melnikov, S.V, Khabibullina, N.F, Mairhofer, E, Vargas-Rodriguez, O, Reynolds, N.M, Micura, R, Soll, D, Polikanov, Y.S. | Deposit date: | 2018-12-03 | Release date: | 2018-12-12 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3.7 Å) | Cite: | Mechanistic insights into the slow peptide bond formation with D-amino acids in the ribosomal active site. Nucleic Acids Res., 47, 2019
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3PFP
| Structure of 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis in complex with an active site inhibitor | Descriptor: | (2R)-2,7-bis(phosphonooxy)heptanoic acid, (2S)-2,7-bis(phosphonooxy)heptanoic acid, CHLORIDE ION, ... | Authors: | Reichau, S, Jiao, W, Walker, S.R, Hutton, R.D, Parker, E.J, Baker, E.N. | Deposit date: | 2010-10-28 | Release date: | 2011-03-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Potent inhibitors of a shikimate pathway enzyme from Mycobacterium tuberculosis: combining mechanism- and modeling-based design J.Biol.Chem., 286, 2011
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2VCB
| Family 89 Glycoside Hydrolase from Clostridium perfringens in complex with PUGNAc | Descriptor: | ALPHA-N-ACETYLGLUCOSAMINIDASE, CALCIUM ION, O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE | Authors: | Ficko-Blean, E, Stubbs, K.A, Berg, O, Vocadlo, D.J, Boraston, A.B. | Deposit date: | 2007-09-19 | Release date: | 2008-03-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural and Mechanistic Insight Into the Basis of Mucopolysaccharidosis Iiib. Proc.Natl.Acad.Sci.USA, 105, 2008
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8VFD
| Ternary DNA Polymerase Beta bound to DNA containing template FapydG incoming TTP analog | Descriptor: | 1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione, DNA (5'-D(*CP*CP*GP*AP*CP*(FAP)P*TP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*A)-3'), ... | Authors: | Oden, P.N, Ryan, B.J, Freudenthal, B.D. | Deposit date: | 2023-12-21 | Release date: | 2024-05-08 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Biochemical and structural characterization of Fapy•dG replication by Human DNA polymerase beta. Nucleic Acids Res., 52, 2024
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5L0Q
| Crystal structure of the complex between ADAM10 D+C domain and a conformation specific mAb 8C7. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Disintegrin and metalloproteinase domain-containing protein 10, MAGNESIUM ION, ... | Authors: | Xu, K, Saha, N, Nikolov, D.B. | Deposit date: | 2016-07-28 | Release date: | 2016-11-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.759 Å) | Cite: | An activated form of ADAM10 is tumor selective and regulates cancer stem-like cells and tumor growth. J.Exp.Med., 213, 2016
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2Y4M
| MANNOSYLGLYCERATE SYNTHASE IN COMPLEX WITH GDP-Mannose | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GUANOSINE 5'-(TRIHYDROGEN DIPHOSPHATE), ... | Authors: | Nielsen, M.M, Suits, M.D.L, Yang, M, Barry, C.S, Martinez-Fleites, C, Tailford, L.E, Flint, J.E, Davis, B.G, Davies, G.J, Gilbert, H.J. | Deposit date: | 2011-01-07 | Release date: | 2011-02-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Substrate and Metal Ion Promiscuity in Mannosylglycerate Synthase. J.Biol.Chem., 286, 2011
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2XIY
| Protein kinase Pim-1 in complex with fragment-2 from crystallographic fragment screen | Descriptor: | 2-HYDROXYMETHYL-BENZOIMIDAZOLE, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | Deposit date: | 2010-07-01 | Release date: | 2011-02-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
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7X8K
| Arabidopsis GDP-D-mannose pyrophosphorylase (VTC1) structure (product-bound) | Descriptor: | CITRATE ANION, GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE, Mannose-1-phosphate guanylyltransferase 1, ... | Authors: | Zhao, S, Zhang, C, Liu, L. | Deposit date: | 2022-03-13 | Release date: | 2022-05-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal Structures of Arabidopsis thaliana GDP-D-Mannose Pyrophosphorylase VITAMIN C DEFECTIVE 1. Front Plant Sci, 13, 2022
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7N41
| Crystal structure of TagA with UDP-ManNAc | Descriptor: | (2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name), N-acetylglucosaminyldiphosphoundecaprenol N-acetyl-beta-D-mannosaminyltransferase | Authors: | Martinez, O.E, Cascio, D, Clubb, R.T. | Deposit date: | 2021-06-03 | Release date: | 2021-12-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Insight into the molecular basis of substrate recognition by the wall teichoic acid glycosyltransferase TagA. J.Biol.Chem., 298, 2021
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4E04
| RpBphP2 chromophore-binding domain crystallized by homologue-directed mutagenesis. | Descriptor: | 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid, Bacteriophytochrome (Light-regulated signal transduction histidine kinase), PhyB1 | Authors: | Bellini, D, Papiz, M.Z. | Deposit date: | 2012-03-02 | Release date: | 2012-07-25 | Last modified: | 2013-01-23 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Dimerization properties of the RpBphP2 chromophore-binding domain crystallized by homologue-directed mutagenesis. Acta Crystallogr.,Sect.D, 68, 2012
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7YQA
| Crystal structure of D-threonine aldolase from Chlamydomonas reinhardtii | Descriptor: | D-threonine aldolase, MAGNESIUM ION | Authors: | Hirato, Y, Goto, M, Mizobuchi, T, Muramatsu, H, Tanigawa, M, Nishimura, K. | Deposit date: | 2022-08-05 | Release date: | 2023-02-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure of pyridoxal 5'-phosphate-bound D-threonine aldolase from Chlamydomonas reinhardtii. Acta Crystallogr.,Sect.F, 79, 2023
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1NAB
| The crystal structure of the complex between a disaccharide anthracycline and the DNA hexamer d(CGATCG) reveals two different binding sites involving two DNA duplexes | Descriptor: | 5'-D(*CP*GP*AP*TP*CP*G)-3', 7-[5-(4-AMINO-5-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY)-4-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY]-6,9,11-TRIHYDROXY-9-(2-HYDROXY-ACETYL)-7,8,9,10-TETRAHYDRO-NAPHTHACENE-5,12-DIONE | Authors: | Temperini, C, Messori, L, Orioli, P, Di Bugno, C, Animati, F, Ughetto, G. | Deposit date: | 2002-11-27 | Release date: | 2003-02-25 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | The crystal structure of the complex between a disaccharide anthracycline and the DNA hexamer d(CGATCG) reveals two different binding sites involving two DNA duplexes Nucleic Acids Res., 31, 2003
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2A2X
| Orally Active Thrombin Inhibitors in Complex with Thrombin Inh12 | Descriptor: | N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({6-[AMINO(IMINO)METHYL]PYRIDIN-3-YL}METHYL)-N~2~-METHYL-L-ALANINAMIDE, Thrombin heavy chain, Thrombin light chain, ... | Authors: | Lange, U.E.W, Baucke, D, Hornberger, W, Mack, H, Seitz, W, Hoeffken, H.W. | Deposit date: | 2005-06-23 | Release date: | 2006-11-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Orally active thrombin inhibitors. Part 2: optimization of the P2-moiety BIOORG.MED.CHEM.LETT., 16, 2006
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1HZ2
| SOLUTION NMR STRUCTURE OF SELF-COMPLEMENTARY DUPLEX 5'-D(AGGCG*CCT)2 CONTAINING A TRIMETHYLENE CROSSLINK AT THE N2 POSITION OF G*. MODEL OF A MALONDIALDEHYDE CROSSLINK | Descriptor: | DNA (5'-D(*AP*GP*GP*CP*GP*CP*CP*T)-3'), PROPANE | Authors: | Dooley, P.A, Tsarouhtsis, D, Korbel, G.A, Nechev, L.V, Shearer, J, Zegar, I.S, Harris, C.M, Stone, M.P, Harris, T.M. | Deposit date: | 2001-01-23 | Release date: | 2001-02-07 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Structural studies of an oligodeoxynucleotide containing a trimethylene interstrand cross-link in a 5'-(CpG) motif: model of a malondialdehyde cross-link. J.Am.Chem.Soc., 123, 2001
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3UJ0
| Crystal structure of the inositol 1,4,5-trisphosphate receptor with ligand bound form. | Descriptor: | D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE, Inositol 1,4,5-trisphosphate receptor type 1 | Authors: | Ikura, M, Seo, M.D, Ishiyama, N, Stathopulos, P. | Deposit date: | 2011-11-07 | Release date: | 2012-02-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Structural and functional conservation of key domains in InsP3 and ryanodine receptors. Nature, 483, 2012
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6A6A
| VanYB in complex with D-Alanine | Descriptor: | ACETATE ION, D-ALANINE, D-alanyl-D-alanine carboxypeptidase, ... | Authors: | Kim, H.S, Hahn, H. | Deposit date: | 2018-06-27 | Release date: | 2018-09-05 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Structural basis for the substrate recognition of peptidoglycan pentapeptides by Enterococcus faecalis VanYB. Int. J. Biol. Macromol., 119, 2018
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5I2Z
| Crystal structure of the catalytic domain of MMP-12 in complex with a selective sugar-conjugated triazole-linked carboxylate chelating water-soluble inhibitor (DC24). | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Stura, E.A, Rosalia, L, Cuffaro, D, Tepshi, L, Ciccone, L, Rossello, A. | Deposit date: | 2016-02-09 | Release date: | 2016-07-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Sugar-Based Arylsulfonamide Carboxylates as Selective and Water-Soluble Matrix Metalloproteinase-12 Inhibitors. Chemmedchem, 11, 2016
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9EZ1
| Vitamin D receptor in complex with 1,4a,25-trihydroxyvitamin D3 | Descriptor: | 1,4a,25-trihydroxyvitamin D3, ACETATE ION, Nuclear receptor coactivator 2, ... | Authors: | Rochel, N. | Deposit date: | 2024-04-10 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | 4-Hydroxy-1 alpha ,25-Dihydroxyvitamin D 3 : Synthesis and Structure-Function Study. Biomolecules, 14, 2024
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9EZ2
| Vitamin D receptor complex with 1,4b,25-trihydroxyvitamin D3 | Descriptor: | 1,4b,25-trihydroxyvitamin D3, ACETATE ION, Nuclear receptor coactivator 2, ... | Authors: | Rochel, N. | Deposit date: | 2024-04-10 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 4-Hydroxy-1 alpha ,25-Dihydroxyvitamin D 3 : Synthesis and Structure-Function Study. Biomolecules, 14, 2024
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