6FJ9
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8R85
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7PR8
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![BU of 7pr8 by Molmil](/molmil-images/mine/7pr8) | Crystal structure of human heparanase in complex with covalent inhibitor GR109 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranose-(1-4)-(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Wu, L, Armstrong, Z, Davies, G.J. | Deposit date: | 2021-09-21 | Release date: | 2022-08-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo. Proc.Natl.Acad.Sci.USA, 119, 2022
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5UIB
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![BU of 5uib by Molmil](/molmil-images/mine/5uib) | Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+, L-tartaric acid and Magnesium | Descriptor: | L(+)-TARTARIC ACID, MAGNESIUM ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Cook, W.J, Fedorov, A.A, Fedorov, E.V, Huang, H, Bonanno, J.B, Gerlt, J.A, Almo, S.C. | Deposit date: | 2017-01-13 | Release date: | 2017-01-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+, L-tartaric acid and Magnesium To be published
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8QY3
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![BU of 8qy3 by Molmil](/molmil-images/mine/8qy3) | Xylanase from Bacillus circulans mutant E78Q/F125A bound to xylotriose | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, Endo-1,4-beta-xylanase, ... | Authors: | Chikunova, A, Saberi, M, Ubbink, M. | Deposit date: | 2023-10-25 | Release date: | 2024-08-21 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Bimodal substrate binding in the active site of the glycosidase BcX Febs J., 2024
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8A2E
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![BU of 8a2e by Molmil](/molmil-images/mine/8a2e) | Crystal Structure of Human Parechovirus 3 2A protein | Descriptor: | 2A protein, GLYCEROL, SULFATE ION | Authors: | von Castelmur, E, Zhu, L, wang, X, Fry, E, Ren, J, Perrakis, A, Stuart, D.I. | Deposit date: | 2022-06-03 | Release date: | 2023-06-14 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Structural plasticity of 2A proteins in the Parechovirus family. To Be Published
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6JGB
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![BU of 6jgb by Molmil](/molmil-images/mine/6jgb) | Crystal structure of barley exohydrolaseI W286F mutant in complex with methyl 6-thio-beta-gentiobioside | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, BETA-D-GLUCAN GLUCOHYDROLASE ISOENZYME EXO1, ... | Authors: | Luang, S, Streltsov, V.A, Hrmova, M. | Deposit date: | 2019-02-13 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases. Nat Commun, 13, 2022
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6F86
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![BU of 6f86 by Molmil](/molmil-images/mine/6f86) | Crystal Structure of E. coli GyraseB 24kDa in complex with 4-(4-bromo-1H-pyrazol-1-yl)-6-[(ethylcarbamoyl)amino]-N-(pyridin-3-yl)pyridine-3-carboxamide | Descriptor: | 4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-carboxamide, DNA gyrase subunit B | Authors: | Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G. | Deposit date: | 2017-12-12 | Release date: | 2019-06-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase. Bioorg.Med.Chem., 27, 2019
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5UJC
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![BU of 5ujc by Molmil](/molmil-images/mine/5ujc) | Crystal structure of a C.elegans B12-trafficking protein CblC, a human MMACHC homologue | Descriptor: | CO-METHYLCOBALAMIN, D(-)-TARTARIC ACID, GLYCEROL, ... | Authors: | Li, Z, Shanmuganathan, A, Ruetz, M, Yamada, K, Lesniak, N.A, Krautler, B, Brunold, T.C, Banerjee, R, Koutmos, M. | Deposit date: | 2017-01-17 | Release date: | 2017-05-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Coordination chemistry controls the thiol oxidase activity of the B12-trafficking protein CblC. J. Biol. Chem., 292, 2017
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6Y8G
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![BU of 6y8g by Molmil](/molmil-images/mine/6y8g) | selenomethionine derivative of ferulic acid esterase (FAE) | Descriptor: | CADMIUM ION, Endo-1,4-beta-xylanase Y, GLYCEROL | Authors: | von Stetten, D, Mueller-Dieckmann, C, Carpentier, P, Flot, D. | Deposit date: | 2020-03-04 | Release date: | 2020-05-20 | Last modified: | 2023-03-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | ID30A-3 (MASSIF-3) - a beamline for macromolecular crystallography at the ESRF with a small intense beam. J.Synchrotron Radiat., 27, 2020
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7PZW
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![BU of 7pzw by Molmil](/molmil-images/mine/7pzw) | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria | Descriptor: | (4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((5-(phenylethynyl)thiophene-2-carboxamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | Authors: | Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M. | Deposit date: | 2021-10-13 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria To Be Published
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5UIW
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![BU of 5uiw by Molmil](/molmil-images/mine/5uiw) | Crystal Structure of CC Chemokine Receptor 5 (CCR5) in complex with high potency HIV entry inhibitor 5P7-CCL5 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, C-C chemokine receptor type 5,Rubredoxin chimera, C-C motif chemokine 5, ... | Authors: | Zheng, Y, Qin, L, Han, G.W, Gustavsson, M, Kawamura, T, Stevens, R.C, Cherezov, V, Kufareva, I, Handel, T.M. | Deposit date: | 2017-01-15 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.204 Å) | Cite: | Structure of CC Chemokine Receptor 5 with a Potent Chemokine Antagonist Reveals Mechanisms of Chemokine Recognition and Molecular Mimicry by HIV. Immunity, 46, 2017
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8QY2
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![BU of 8qy2 by Molmil](/molmil-images/mine/8qy2) | Xylanase from Bacillus circulans mutant E78Q/F125A | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Endo-1,4-beta-xylanase, GLYCEROL, ... | Authors: | Chikunova, A, Saberi, M, Ubbink, M. | Deposit date: | 2023-10-25 | Release date: | 2024-08-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Bimodal substrate binding in the active site of the glycosidase BcX Febs J., 2024
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6PN3
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![BU of 6pn3 by Molmil](/molmil-images/mine/6pn3) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclobutylmethoxy)phenyl)-4-methylquinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[3-(aminomethyl)-4-(cyclobutylmethoxy)phenyl]-4-methylquinolin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2019-07-02 | Release date: | 2020-04-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate. J.Med.Chem., 63, 2020
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7KG1
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![BU of 7kg1 by Molmil](/molmil-images/mine/7kg1) | Structure of human PARG complexed with PARG-002 | Descriptor: | 1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-1H-purine-2,6-dione, CACODYLATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Brosey, C.A, Balapiti-Modarage, L.P.F, Warden, L.S, Jones, D.E, Ahmed, Z, Tainer, J.A. | Deposit date: | 2020-10-15 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Targeting SARS-CoV-2 Nsp3 macrodomain structure with insights from human poly(ADP-ribose) glycohydrolase (PARG) structures with inhibitors. Prog.Biophys.Mol.Biol., 163, 2021
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6PNE
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![BU of 6pne by Molmil](/molmil-images/mine/6pne) | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(5-(Aminomethyl)pyridin-3-yl)-4-methylquinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[5-(aminomethyl)pyridin-3-yl]-4-methylquinolin-2-amine, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2019-07-02 | Release date: | 2020-04-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate. J.Med.Chem., 63, 2020
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6JG1
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![BU of 6jg1 by Molmil](/molmil-images/mine/6jg1) | Crystal structure of barley exohydrolaseI wildtype in complex with 4I,4III,4V-S-trithiocellohexaose | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Barley exohydrolase I, GLYCEROL, ... | Authors: | Luang, S, Streltsov, V.A, Hrmova, M. | Deposit date: | 2019-02-13 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases. Nat Commun, 13, 2022
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6BFY
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![BU of 6bfy by Molmil](/molmil-images/mine/6bfy) | Crystal structure of enolase from Escherichia coli with bound 2-phosphoglycerate substrate | Descriptor: | 2-PHOSPHOGLYCERIC ACID, Enolase, GLYCEROL, ... | Authors: | Erlandsen, H, Wright, D, Krucinska, J. | Deposit date: | 2017-10-27 | Release date: | 2018-10-31 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Structural and Functional Studies of Bacterial Enolase, a Potential Target against Gram-Negative Pathogens. Biochemistry, 58, 2019
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6Y8Y
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![BU of 6y8y by Molmil](/molmil-images/mine/6y8y) | Structure of Baltic Herring (Clupea Harengus) Phosphoglucomutase 5 (PGM5) with bound Glucose-1-Phosphate | Descriptor: | 1-O-phosphono-alpha-D-glucopyranose, ACETATE ION, CALCIUM ION, ... | Authors: | Gustafsson, R, Eckhard, U, Selmer, M. | Deposit date: | 2020-03-06 | Release date: | 2020-12-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure and Characterization of Phosphoglucomutase 5 from Atlantic and Baltic Herring-An Inactive Enzyme with Intact Substrate Binding. Biomolecules, 10, 2020
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6JGQ
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![BU of 6jgq by Molmil](/molmil-images/mine/6jgq) | Crystal structure of barley exohydrolaseI W434Y mutant in complex with methyl 2-thio-beta-sophoroside. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BETA-D-GLUCAN GLUCOHYDROLASE ISOENZYME EXO1, GLYCEROL, ... | Authors: | Luang, S, Streltsov, V.A, Hrmova, M. | Deposit date: | 2019-02-14 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases. Nat Commun, 13, 2022
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6ESV
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![BU of 6esv by Molmil](/molmil-images/mine/6esv) | Structure of the phosphate-bound form of AioX from Rhizobium sp. str. NT-26 | Descriptor: | PHOSPHATE ION, Putative periplasmic phosphite-binding-like protein (Pbl) PtxB-like protein designated AioX | Authors: | Djordjevic, S, Badilla, C, Cole, A, Santini, J. | Deposit date: | 2017-10-24 | Release date: | 2018-10-17 | Last modified: | 2019-10-16 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | A new family of periplasmic-binding proteins that sense arsenic oxyanions. Sci Rep, 8, 2018
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6YC3
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![BU of 6yc3 by Molmil](/molmil-images/mine/6yc3) | Crystal structure of the light-driven sodium pump KR2 in the pentameric form, pH 8.0 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, EICOSANE, RETINAL, ... | Authors: | Kovalev, K, Gushchin, I, Gordeliy, V. | Deposit date: | 2020-03-18 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular mechanism of light-driven sodium pumping. Nat Commun, 11, 2020
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6PO8
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![BU of 6po8 by Molmil](/molmil-images/mine/6po8) | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-((4-(2-Amino-4-methylquinolin-7-yl)-2-(aminomethyl)phenoxy)methyl)benzonitrile | Descriptor: | 4-{[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, Nitric oxide synthase, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2019-07-03 | Release date: | 2020-04-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.898 Å) | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate. J.Med.Chem., 63, 2020
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7PRT
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![BU of 7prt by Molmil](/molmil-images/mine/7prt) | Crystal structure of human heparanase in complex with covalent inhibitor CB678 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-deoxy-alpha-D-arabino-hexopyranose-(1-4)-(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, ... | Authors: | Wu, L, Armstrong, Z, Davies, G.J. | Deposit date: | 2021-09-22 | Release date: | 2022-08-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo. Proc.Natl.Acad.Sci.USA, 119, 2022
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6BCI
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![BU of 6bci by Molmil](/molmil-images/mine/6bci) | Wild-type I-LtrI bound to non-cognate C4 substrate (pre-cleavage complex) | Descriptor: | CALCIUM ION, DNA (27-MER), Ribosomal protein 3/homing endonuclease-like fusion protein | Authors: | Brown, C, Zhang, K, McMurrough, T.A, Gloor, G.B, Edgell, D.R, Junop, M. | Deposit date: | 2017-10-20 | Release date: | 2018-10-24 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Active site residue identity regulates cleavage preference of LAGLIDADG homing endonucleases. Nucleic Acids Res., 46, 2018
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