3PZ2
| Crystal structure of RabGGTase(DELTA LRR; DELTA IG) in Complex with BMS3 and lipid substrate GGPP | Descriptor: | (3R)-3-benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile, CALCIUM ION, GERANYLGERANYL DIPHOSPHATE, ... | Authors: | Guo, Z, Bon, R.S, Stigter, E.A, Waldmann, H, Alexandrov, K, Blankenfeldt, W, Goody, R.S. | Deposit date: | 2010-12-14 | Release date: | 2011-05-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structure-Guided Development of Selective RabGGTase Inhibitors. Angew.Chem.Int.Ed.Engl., 50, 2011
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3REB
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3R76
| Crystal structure of 2-amino-2-desoxyisochorismate synthase (ADIC) synthase PhzE from Burkholderia lata 383 in complex with benzoate, pyruvate and glutamine | Descriptor: | Anthranilate/para-aminobenzoate synthases component I, BENZOIC ACID, MAGNESIUM ION, ... | Authors: | Li, Q.A, Mavrodi, D.V, Thomashow, L.S, Roessle, M, Blankenfeldt, W. | Deposit date: | 2011-03-22 | Release date: | 2011-03-30 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Ligand Binding Induces an Ammonia Channel in 2-Amino-2-desoxyisochorismate (ADIC) Synthase PhzE. J.Biol.Chem., 286, 2011
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9F96
| Complex of phenazine biosynthesis enzyme PhzF with 2-amino-3-ethoxybenzoic acid | Descriptor: | 1,2-ETHANEDIOL, 2-azanyl-3-ethoxy-benzoic acid, Trans-2,3-dihydro-3-hydroxyanthranilate isomerase | Authors: | Baumgarten, J, Schneider, P, Blankenfeldt, W, Kunick, C. | Deposit date: | 2024-05-07 | Release date: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Substrate-Based Ligand Design for Phenazine Biosynthesis Enzyme PhzF. Chemmedchem, 2024
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9F93
| Complex of phenazine biosynthesis enzyme PhzF with 2-amino-5-(4-fluorophenyl)benzoic acid | Descriptor: | (R,R)-2,3-BUTANEDIOL, 2-azanyl-5-(4-fluorophenyl)benzoic acid, Trans-2,3-dihydro-3-hydroxyanthranilate isomerase | Authors: | Baumgarten, J, Schneider, P, Blankenfeldt, W, Kunick, C. | Deposit date: | 2024-05-07 | Release date: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Substrate-Based Ligand Design for Phenazine Biosynthesis Enzyme PhzF. Chemmedchem, 2024
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9F92
| Complex of phenazine biosynthesis enzyme PhzF with 2-amino-3-nitrobenzoic acid | Descriptor: | (R,R)-2,3-BUTANEDIOL, 2-azanyl-3-nitro-benzoic acid, SULFATE ION, ... | Authors: | Baumgarten, J, Schneider, P, Blankenfeldt, W, Kunick, C. | Deposit date: | 2024-05-07 | Release date: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Substrate-Based Ligand Design for Phenazine Biosynthesis Enzyme PhzF. Chemmedchem, 2024
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9F94
| Complex of phenazine biosynthesis enzyme PhzF with 2-amino-5-(3-hydroxyphenyl)benzoic acid | Descriptor: | 2-azanyl-5-(3-hydroxyphenyl)benzoic acid, ACETATE ION, FORMIC ACID, ... | Authors: | Baumgarten, J, Schneider, P, Blankenfeldt, W, Kunick, C. | Deposit date: | 2024-05-07 | Release date: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Substrate-Based Ligand Design for Phenazine Biosynthesis Enzyme PhzF. Chemmedchem, 2024
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9F95
| Complex of phenazine biosynthesis enzyme PhzF with 2-amino-3-hydroxy-5-(3-hydroxyphenyl)benzoic acid | Descriptor: | 2-azanyl-5-(3-hydroxyphenyl)-3-oxidanyl-benzoic acid, Trans-2,3-dihydro-3-hydroxyanthranilate isomerase | Authors: | Baumgarten, J, Schneider, P, Blankenfeldt, W, Kunick, C. | Deposit date: | 2024-05-07 | Release date: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Substrate-Based Ligand Design for Phenazine Biosynthesis Enzyme PhzF. Chemmedchem, 2024
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3R74
| Crystal structure of 2-amino-2-desoxyisochorismate synthase (ADIC) synthase PhzE from Burkholderia lata 383 | Descriptor: | Anthranilate/para-aminobenzoate synthases component I | Authors: | Li, Q.A, Mavrodi, D.V, Thomashow, L.S, Roessle, M, Blankenfeldt, W. | Deposit date: | 2011-03-22 | Release date: | 2011-03-30 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Ligand Binding Induces an Ammonia Channel in 2-Amino-2-desoxyisochorismate (ADIC) Synthase PhzE. J.Biol.Chem., 286, 2011
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3QBT
| Crystal structure of OCRL1 540-678 in complex with Rab8a:GppNHp | Descriptor: | Inositol polyphosphate 5-phosphatase OCRL-1, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | Authors: | Hou, X, Hagemann, N, Schoebel, S, Blankenfeldt, W, Goody, R.S, Erdmann, K.S, Itzen, A. | Deposit date: | 2011-01-14 | Release date: | 2011-03-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A structural basis for Lowe syndrome caused by mutations in the Rab-binding domain of OCRL1. Embo J., 30, 2011
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4PHU
| Crystal structure of Human GPR40 bound to allosteric agonist TAK-875 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, DIMETHYL SULFOXIDE, Free fatty acid receptor 1,Lysozyme, ... | Authors: | Srivastava, A, Yano, J.K, Hirozane, Y, Kefala, G, Snell, G, Lane, W, Gruswitz, F, Ivetac, A, Aertgeerts, K, Nguyen, J, Jennings, A, Okada, K. | Deposit date: | 2014-05-07 | Release date: | 2014-07-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.332 Å) | Cite: | High-resolution structure of the human GPR40 receptor bound to allosteric agonist TAK-875. Nature, 513, 2014
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5V19
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3R75
| Crystal structure of 2-amino-2-desoxyisochorismate synthase (ADIC) synthase PhzE from Burkholderia lata 383 in complex with benzoate, pyruvate, glutamine and contaminating Zn2+ | Descriptor: | Anthranilate/para-aminobenzoate synthases component I, BENZOIC ACID, MAGNESIUM ION, ... | Authors: | Li, Q.A, Mavrodi, D.V, Thomashow, L.S, Roessle, M, Blankenfeldt, W. | Deposit date: | 2011-03-22 | Release date: | 2011-03-30 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Ligand Binding Induces an Ammonia Channel in 2-Amino-2-desoxyisochorismate (ADIC) Synthase PhzE. J.Biol.Chem., 286, 2011
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5T4S
| Novel Approach of Fragment-Based Lead Discovery applied to Renin Inhibitors | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Oki, H, Sang, B.C, Lane, W. | Deposit date: | 2016-08-30 | Release date: | 2016-10-26 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Novel approach of fragment-based lead discovery applied to renin inhibitors. Bioorg.Med.Chem., 24, 2016
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5SY3
| Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W. | Deposit date: | 2016-08-10 | Release date: | 2016-11-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors. Bioorg.Med.Chem., 24, 2016
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5TMG
| Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide, DI(HYDROXYETHYL)ETHER, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W. | Deposit date: | 2016-10-12 | Release date: | 2017-10-18 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor To be published
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3R77
| Crystal structure of the D38A mutant of isochorismatase PhzD from Pseudomonas fluorescens 2-79 in complex with 2-amino-2-desoxyisochorismate ADIC | Descriptor: | (5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid, CHLORIDE ION, Probable isochorismatase | Authors: | Li, Q.A, Mavrodi, D.V, Thomashow, L.S, Roessle, M, Blankenfeldt, W. | Deposit date: | 2011-03-22 | Release date: | 2011-03-30 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Ligand Binding Induces an Ammonia Channel in 2-Amino-2-desoxyisochorismate (ADIC) Synthase PhzE. J.Biol.Chem., 286, 2011
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5SY2
| Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, N-ethyl-4-{[(furan-2-yl)methyl]amino}-2-methyl-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W. | Deposit date: | 2016-08-10 | Release date: | 2016-11-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors. Bioorg.Med.Chem., 24, 2016
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5W49
| The crystal structure of human S-adenosylhomocysteine hydrolase (AHCY) bound to oxadiazole inhibitor | Descriptor: | (4-amino-1,2,5-oxadiazol-3-yl)[(3R)-3-{4-[(3-methoxyphenyl)amino]-6-methylpyridin-2-yl}pyrrolidin-1-yl]methanone, 1,2-ETHANEDIOL, Adenosylhomocysteinase, ... | Authors: | Dougan, D.R, Lawson, J.D, Lane, W. | Deposit date: | 2017-06-09 | Release date: | 2017-06-28 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Identification of AHCY inhibitors using novel high-throughput mass spectrometry. Biochem. Biophys. Res. Commun., 491, 2017
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6U87
| Pseudomonas aeruginosa HasA mutant - Y75H | Descriptor: | HasAp, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Brimberry, M, Lanzilotta, W, Wilks, A, Dent, A. | Deposit date: | 2019-09-04 | Release date: | 2020-09-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Axial Heme Coordination by the Tyr-His Motif in the Extracellular Hemophore HasAp Is Critical for the Release of Heme to the HasR Receptor of Pseudomonas aeruginosa . Biochemistry, 60, 2021
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5W4B
| The crystal structure of human S-adenosylhomocysteine hydrolase (AHCY) bound to benzothiazole inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-[(2,5-dioxo-2,5-dihydro-1H-imidazol-1-yl)methyl]-N-[2-(morpholin-4-yl)-1,3-benzothiazol-6-yl]benzamide, Adenosylhomocysteinase, ... | Authors: | Dougan, D.R, Lawson, J.D, Lane, W. | Deposit date: | 2017-06-09 | Release date: | 2017-06-28 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Identification of AHCY inhibitors using novel high-throughput mass spectrometry. Biochem. Biophys. Res. Commun., 491, 2017
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3S9G
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3REA
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8GMN
| Crystal structure of human C1s in complex with inhibitor | Descriptor: | Complement C1s subcomponent, SULFATE ION, [4-(1-aminophthalazin-6-yl)piperazin-1-yl](2-methylphenyl)methanone | Authors: | Dougan, D.R, Lane, W. | Deposit date: | 2023-03-26 | Release date: | 2023-05-17 | Last modified: | 2023-05-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of a Novel Series of Potent, Selective, Orally Available, and Brain-Penetrable C1s Inhibitors for Modulation of the Complement Pathway. J.Med.Chem., 66, 2023
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4AY7
| methyltransferase from Methanosarcina mazei | Descriptor: | MAGNESIUM ION, METHYLCOBALAMIN: COENZYME M METHYLTRANSFERASE, ZINC ION | Authors: | Hoeppner, A, Thomas, F, Rueppel, A, Hensel, R, Blankenfeld, W, Bayer, P, Faust, A. | Deposit date: | 2012-06-18 | Release date: | 2012-10-31 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure of the Corrinoid:Coenzyme M Methyltransferase Mtaa from Methanosarcina Mazei Acta Crystallogr.,Sect.D, 68, 2012
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