5DGR
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![BU of 5dgr by Molmil](/molmil-images/mine/5dgr) | Crystal structure of GH9 exo-beta-D-glucosaminidase PBPRA0520, glucosamine complex | Descriptor: | 2-amino-2-deoxy-beta-D-glucopyranose, Putative endoglucanase-related protein, SODIUM ION | Authors: | Suzuki, K, Honda, Y, Fushinobu, S. | Deposit date: | 2015-08-28 | Release date: | 2015-12-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The crystal structure of an inverting glycoside hydrolase family 9 exo-beta-D-glucosaminidase and the design of glycosynthase. Biochem.J., 473, 2016
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2YMS
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5NJQ
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![BU of 5njq by Molmil](/molmil-images/mine/5njq) | Mix-and-diffuse serial synchrotron crystallography: structure of N,N',N''-Triacetylchitotriose bound to Lysozyme with 1s time-delay, phased with 4ET8 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Lysozyme C, ... | Authors: | Oberthuer, D, Meents, A, Beyerlein, K.R, Chapman, H.N, Lieseke, J. | Deposit date: | 2017-03-29 | Release date: | 2017-10-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Mix-and-diffuse serial synchrotron crystallography. IUCrJ, 4, 2017
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2Z18
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5NJP
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![BU of 5njp by Molmil](/molmil-images/mine/5njp) | Mix-and-diffuse serial synchrotron crystallography: structure of N,N',N''-Triacetylchitotriose bound to Lysozyme with 1s time-delay, phased with 1HEW | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Lysozyme C, ... | Authors: | Oberthuer, D, Meents, A, Beyerlein, K.R, Chapman, H.N, Lieseke, J. | Deposit date: | 2017-03-29 | Release date: | 2017-10-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Mix-and-diffuse serial synchrotron crystallography. IUCrJ, 4, 2017
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4TVT
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![BU of 4tvt by Molmil](/molmil-images/mine/4tvt) | New ligand for thaumatin discovered using acoustic high throughput screening | Descriptor: | ASCORBIC ACID, L(+)-TARTARIC ACID, SODIUM ION, ... | Authors: | Teplitsky, E, Joshi, K, Ericson, D.L, Scalia, A, Mullen, J.D, Sweet, R.M, Soares, A.S. | Deposit date: | 2014-06-28 | Release date: | 2014-07-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | High throughput screening using acoustic droplet ejection to combine protein crystals and chemical libraries on crystallization plates at high density. J.Struct.Biol., 191, 2015
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5T4E
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![BU of 5t4e by Molmil](/molmil-images/mine/5t4e) | Human DPP4 in complex with ligand 19a | Descriptor: | 2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-6-[(4-methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4(3H)-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Scapin, G. | Deposit date: | 2016-08-29 | Release date: | 2016-10-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors. Bioorg.Med.Chem., 24, 2016
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5NNS
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![BU of 5nns by Molmil](/molmil-images/mine/5nns) | Crystal structure of HiLPMO9B | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACRYLIC ACID, COPPER (II) ION, ... | Authors: | Dimarogona, M, Sandgren, M. | Deposit date: | 2017-04-10 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural and molecular dynamics studies of a C1-oxidizing lytic polysaccharide monooxygenase from Heterobasidion irregulare reveal amino acids important for substrate recognition. FEBS J., 285, 2018
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4TW9
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![BU of 4tw9 by Molmil](/molmil-images/mine/4tw9) | Difluoro-dioxolo-benzoimidazol-benzamides as potent inhibitors of CK1delta and epsilon with nanomolar inhibitory activity on cancer cell proliferation | Descriptor: | CHLORIDE ION, Casein kinase I isoform delta, N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-{[2-(trifluoromethoxy)benzoyl]amino}-1,3-thiazole-4-carboxamide, ... | Authors: | Richter, J, Bischof, J, Zaja, M, Kohlhof, H, Othersen, O, Vitt, D, Alscher, V, Pospiech, I, Garcia-Reyes, B, Berg, S, Leban, J, Knippschild, U. | Deposit date: | 2014-06-30 | Release date: | 2014-07-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Difluoro-dioxolo-benzoimidazol-benzamides As Potent Inhibitors of CK1 delta and epsilon with Nanomolar Inhibitory Activity on Cancer Cell Proliferation. J.Med.Chem., 57, 2014
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5EYQ
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![BU of 5eyq by Molmil](/molmil-images/mine/5eyq) | Racemic crystal structures of Pribnow box consensus promoter sequence (Pnna) | Descriptor: | Complementary strand, Pribnow box template strand, SODIUM ION | Authors: | Mandal, P.K, Collie, G.W, Kauffmann, B, Srivastava, S.C, Huc, I. | Deposit date: | 2015-11-25 | Release date: | 2016-05-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure elucidation of the Pribnow box consensus promoter sequence by racemic DNA crystallography. Nucleic Acids Res., 44, 2016
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2Z19
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5SVP
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![BU of 5svp by Molmil](/molmil-images/mine/5svp) | Anomalous sulfur signal reveals the position of agonist 2-methylthio-ATP bound to the ATP-gated human P2X3 ion channel in the desensitized state | Descriptor: | 1,2-ETHANEDIOL, 2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate), 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Mansoor, S.E, Lu, W, Oosterheert, W, Shekhar, M, Tajkhorshid, E, Gouaux, E. | Deposit date: | 2016-08-07 | Release date: | 2016-09-28 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.298 Å) | Cite: | X-ray structures define human P2X3 receptor gating cycle and antagonist action. Nature, 538, 2016
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3CB8
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5SVL
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![BU of 5svl by Molmil](/molmil-images/mine/5svl) | Crystal structure of the ATP-gated human P2X3 ion channel in the ATP-bound, closed (desensitized) state | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Mansoor, S.E, Lu, W, Oosterheert, W, Shekhar, M, Tajkhorshid, E, Gouaux, E. | Deposit date: | 2016-08-06 | Release date: | 2016-10-05 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | X-ray structures define human P2X3 receptor gating cycle and antagonist action. Nature, 538, 2016
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5SVS
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![BU of 5svs by Molmil](/molmil-images/mine/5svs) | Anomalous Mn2+ signal reveals a divalent cation-binding site in the head domain of the ATP-gated human P2X3 ion channel | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, ... | Authors: | Mansoor, S.E, Lu, W, Oosterheert, W, Shekhar, M, Tajkhorshid, E, Gouaux, E. | Deposit date: | 2016-08-07 | Release date: | 2016-09-28 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (4.025 Å) | Cite: | X-ray structures define human P2X3 receptor gating cycle and antagonist action. Nature, 538, 2016
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5HCJ
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![BU of 5hcj by Molmil](/molmil-images/mine/5hcj) | Cationic Ligand-Gated Ion Channel | Descriptor: | CHLORIDE ION, DODECYL-BETA-D-MALTOSIDE, Proton-gated ion channel, ... | Authors: | Shahsavar, A, Sauguet, L, Delarue, M. | Deposit date: | 2016-01-04 | Release date: | 2016-04-13 | Last modified: | 2016-04-20 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Sites of Anesthetic Inhibitory Action on a Cationic Ligand-Gated Ion Channel. Structure, 24, 2016
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5T4F
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![BU of 5t4f by Molmil](/molmil-images/mine/5t4f) | Human DPP4 in complex with ligand 34p | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile, ... | Authors: | Scapin, G. | Deposit date: | 2016-08-29 | Release date: | 2016-10-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors. Bioorg.Med.Chem., 24, 2016
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4RK5
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![BU of 4rk5 by Molmil](/molmil-images/mine/4rk5) | Crystal structure of LacI family transcriptional regulator from Lactobacillus casei, Target EFI-512911, with bound sucrose | Descriptor: | ACETATE ION, SODIUM ION, Transcriptional regulator, ... | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Al Obaidi, N, Chamala, S, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Lafleur, J, Siedel, R.D, Hillerich, B, Love, J, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2014-10-11 | Release date: | 2014-11-05 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Crystal Structure of LacI Transcriptional Regulator Lsei_2103 from Lactobacillus casei, Target EFI-512911 To be Published
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3C0W
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![BU of 3c0w by Molmil](/molmil-images/mine/3c0w) | I-SceI in complex with a bottom nicked DNA substrate | Descriptor: | CALCIUM ION, DNA (5'-D(*DAP*DCP*DGP*DCP*DTP*DAP*DGP*DGP*DGP*DAP*DTP*DAP*DAP*DCP*DAP*DGP*DGP*DGP*DTP*DAP*DAP*DTP*DAP*DC)-3'), DNA (5'-D(*DGP*DTP*DAP*DTP*DTP*DAP*DCP*DCP*DCP*DTP*DGP*DTP*DTP*DAP*DT)-3'), ... | Authors: | Moure, C.M, Gimble, F.S, Quiocho, F.A. | Deposit date: | 2008-01-21 | Release date: | 2008-05-06 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structures of I-SceI complexed to nicked DNA substrates: snapshots of intermediates along the DNA cleavage reaction pathway. Nucleic Acids Res., 36, 2008
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5LCE
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![BU of 5lce by Molmil](/molmil-images/mine/5lce) | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(5-chloro-2-(hydroxymethyl)benzy l)pyrrolidine-2-carboxamide | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2016-06-21 | Release date: | 2017-07-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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4TVC
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![BU of 4tvc by Molmil](/molmil-images/mine/4tvc) | N-terminally truncated dextransucrase DSR-E from Leuconostoc mesenteroides NRRL B-1299 in complex with gluco-oligosaccharides | Descriptor: | CALCIUM ION, Dextransucrase, GLYCEROL, ... | Authors: | Brison, Y, Remaud-Simeon, M, Mourey, L, Tranier, S. | Deposit date: | 2014-06-26 | Release date: | 2015-07-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural Insights into the Carbohydrate Binding Ability of an alpha-(12) Branching Sucrase from Glycoside Hydrolase Family 70. J.Biol.Chem., 291, 2016
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5LPD
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![BU of 5lpd by Molmil](/molmil-images/mine/5lpd) | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(2-(aminomethyl)-5-chlorobenzyl) pyrrolidine-2-carboxamide | Descriptor: | (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2016-08-12 | Release date: | 2017-07-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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6RGR
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![BU of 6rgr by Molmil](/molmil-images/mine/6rgr) | Photorhabdus asymbiotica lectin PHL in complex with L-rhamnose | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lectin PHL, ... | Authors: | Houser, J, Fujdiarova, E, Jancarikova, G, Wimmerova, M. | Deposit date: | 2019-04-17 | Release date: | 2020-07-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Heptabladed beta-propeller lectins PLL2 and PHL from Photorhabdus spp. recognize O-methylated sugars and influence the host immune system. Febs J., 288, 2021
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5FBB
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![BU of 5fbb by Molmil](/molmil-images/mine/5fbb) | S1 nuclease from Aspergillus oryzae in complex with phosphate and adenosine 5'-monophosphate | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | Authors: | Koval, T, Oestergaard, L.H, Dohnalek, J. | Deposit date: | 2015-12-14 | Release date: | 2016-12-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural and Catalytic Properties of S1 Nuclease from Aspergillus oryzae Responsible for Substrate Recognition, Cleavage, Non-Specificity, and Inhibition. PLoS ONE, 11, 2016
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5LIA
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![BU of 5lia by Molmil](/molmil-images/mine/5lia) | Crystal structure of murine autotaxin in complex with a small molecule inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Turnbull, A.P, Shah, P, Cheasty, A, Raynham, T, Pang, L, Owen, P. | Deposit date: | 2016-07-14 | Release date: | 2016-11-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Discovery of potent inhibitors of the lysophospholipase autotaxin. Bioorg. Med. Chem. Lett., 26, 2016
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