7R3H
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7R3J
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![BU of 7r3j by Molmil](/molmil-images/mine/7r3j) | Nativ complex of PqsE and RhlR with the synthetic antagonist mBTL | Descriptor: | 2-aminobenzoylacetyl-CoA thioesterase, 4-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]butanamide, FE (III) ION, ... | Authors: | Borgert, S.R, Schmelz, S, Blankenfeldt, W. | Deposit date: | 2022-02-07 | Release date: | 2022-12-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.06 Å) | Cite: | Moonlighting chaperone activity of the enzyme PqsE contributes to RhlR-controlled virulence of Pseudomonas aeruginosa. Nat Commun, 13, 2022
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7R3E
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![BU of 7r3e by Molmil](/molmil-images/mine/7r3e) | Fusion construct of PqsE and RhlR in complex with the synthetic antagonist mBTL | Descriptor: | 2-aminobenzoylacetyl-CoA thioesterase,Regulatory protein RhlR, 4-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]butanamide, FE (III) ION | Authors: | Borgert, S.R, Schmelz, S, Blankenfeldt, W. | Deposit date: | 2022-02-07 | Release date: | 2022-12-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.46 Å) | Cite: | Moonlighting chaperone activity of the enzyme PqsE contributes to RhlR-controlled virulence of Pseudomonas aeruginosa. Nat Commun, 13, 2022
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7R3G
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7R3F
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![BU of 7r3f by Molmil](/molmil-images/mine/7r3f) | Monomeric PqsE mutant E187R | Descriptor: | 2-aminobenzoylacetyl-CoA thioesterase, BENZOIC ACID, CACODYLATE ION, ... | Authors: | Borgert, S.R, Schmelz, S, Blankenfeldt, W. | Deposit date: | 2022-02-07 | Release date: | 2022-12-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Moonlighting chaperone activity of the enzyme PqsE contributes to RhlR-controlled virulence of Pseudomonas aeruginosa. Nat Commun, 13, 2022
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7R3I
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7D3W
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5W49
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![BU of 5w49 by Molmil](/molmil-images/mine/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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5KOT
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![BU of 5kot by Molmil](/molmil-images/mine/5kot) | Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | Descriptor: | 1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide, 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: | 2016-07-01 | Release date: | 2017-07-05 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of TAK-272: A Novel, Potent and Orally Active Renin Inhibitor To be published
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5W4B
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![BU of 5w4b by Molmil](/molmil-images/mine/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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4WB0
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7NBW
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7T4J
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![BU of 7t4j by Molmil](/molmil-images/mine/7t4j) | Crystal Structure of EGFR_D770_N771insNPG/V948R in complex with TAK-788 | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, Epidermal growth factor receptor, ... | Authors: | Skene, R.J, Lane, W, Hu, Y. | Deposit date: | 2021-12-10 | Release date: | 2022-12-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of mobocertinib, a potent, oral inhibitor of EGFR exon 20 insertion mutations in non-small cell lung cancer. Bioorg.Med.Chem.Lett., 80, 2022
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7T4I
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![BU of 7t4i by Molmil](/molmil-images/mine/7t4i) | Crystal Structure of wild type EGFR in complex with TAK-788 | Descriptor: | Epidermal growth factor receptor, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | Authors: | Skene, R.J, Lane, W. | Deposit date: | 2021-12-10 | Release date: | 2022-12-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Discovery of mobocertinib, a potent, oral inhibitor of EGFR exon 20 insertion mutations in non-small cell lung cancer. Bioorg.Med.Chem.Lett., 80, 2022
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7OZQ
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![BU of 7ozq by Molmil](/molmil-images/mine/7ozq) | Crystal structure of archaeal L7Ae bound to eukaryotic kink-loop | Descriptor: | 50S ribosomal protein L7Ae, ACETATE ION, CALCIUM ION, ... | Authors: | Hoefler, S, Lukat, P, Carlomagno, T, Blankenfeldt, W. | Deposit date: | 2021-06-28 | Release date: | 2021-10-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Eukaryotic Box C/D methylation machinery has two non-symmetric protein assembly sites. Sci Rep, 11, 2021
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7OC5
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![BU of 7oc5 by Molmil](/molmil-images/mine/7oc5) | Alpha-humulene synthase AsR6 from Sarocladium schorii | Descriptor: | Alpha-humulene synthase AsR6, MAGNESIUM ION, ZINC ION | Authors: | Schotte, C, Lukat, P, Deuschmann, A, Blankenfeldt, W, Cox, R.J. | Deposit date: | 2021-04-26 | Release date: | 2021-07-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Understanding and Engineering the Stereoselectivity of Humulene Synthase. Angew.Chem.Int.Ed.Engl., 60, 2021
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7OC6
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![BU of 7oc6 by Molmil](/molmil-images/mine/7oc6) | Selenomethionine derivative of alpha-humulene synthase AsR6 from Sarocladium schorii | Descriptor: | Alpha-humulene synthase asR6, GLYCEROL, SULFATE ION, ... | Authors: | Schotte, C, Lukat, P, Deuschmann, A, Blankenfeldt, W, Cox, R.J. | Deposit date: | 2021-04-26 | Release date: | 2021-07-07 | Last modified: | 2021-09-15 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Understanding and Engineering the Stereoselectivity of Humulene Synthase. Angew.Chem.Int.Ed.Engl., 60, 2021
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7OC4
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![BU of 7oc4 by Molmil](/molmil-images/mine/7oc4) | Alpha-humulene synthase AsR6 from Sarocladium schorii in complex with thiolodiphosphate and a cyclized reaction product. | Descriptor: | (1E,4E,8E)-2,6,6,9-Tetramethyl-1,4-8-cycloundecatriene, (R,R)-2,3-BUTANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | Authors: | Schotte, C, Lukat, P, Deuschmann, A, Blankenfeldt, W, Cox, R.J. | Deposit date: | 2021-04-26 | Release date: | 2021-07-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Understanding and Engineering the Stereoselectivity of Humulene Synthase. Angew.Chem.Int.Ed.Engl., 60, 2021
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6YHN
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![BU of 6yhn by Molmil](/molmil-images/mine/6yhn) | Crystal structure of domains 4-5 of CNFy from Yersinia pseudotuberculosis | Descriptor: | (R,R)-2,3-BUTANEDIOL, CHLORIDE ION, Cytotoxic necrotizing factor, ... | Authors: | Lukat, P, Gazdag, E.M, Heidler, T.V, Blankenfeldt, W. | Deposit date: | 2020-03-30 | Release date: | 2020-12-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of bacterial cytotoxic necrotizing factor CNF Y reveals molecular building blocks for intoxication. Embo J., 40, 2021
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6YHM
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![BU of 6yhm by Molmil](/molmil-images/mine/6yhm) | Crystal structure of the C-terminal domain of CNFy from Yersinia pseudotuberculosis | Descriptor: | Cytotoxic necrotizing factor, MAGNESIUM ION | Authors: | Lukat, P, Gazdag, E.M, Heidler, T.V, Blankenfeldt, W. | Deposit date: | 2020-03-30 | Release date: | 2020-12-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Crystal structure of bacterial cytotoxic necrotizing factor CNF Y reveals molecular building blocks for intoxication. Embo J., 40, 2021
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6YHK
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![BU of 6yhk by Molmil](/molmil-images/mine/6yhk) | Crystal structure of full-length CNFy (C866S) from Yersinia pseudotuberculosis | Descriptor: | CHLORIDE ION, Cytotoxic necrotizing factor, SULFATE ION | Authors: | Lukat, P, Gazdag, E.M, Heidler, T.V, Blankenfeldt, W. | Deposit date: | 2020-03-30 | Release date: | 2020-12-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of bacterial cytotoxic necrotizing factor CNF Y reveals molecular building blocks for intoxication. Embo J., 40, 2021
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1KD0
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![BU of 1kd0 by Molmil](/molmil-images/mine/1kd0) | Crystal Structure of beta-methylaspartase from Clostridium tetanomorphum. Apo-structure. | Descriptor: | 1,2-ETHANEDIOL, beta-methylaspartase | Authors: | Asuncion, M, Blankenfeldt, W, Barlow, J.N, Gani, D, Naismith, J.H. | Deposit date: | 2001-11-12 | Release date: | 2001-12-19 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The structure of 3-methylaspartase from Clostridium tetanomorphum functions via the common enolase chemical step. J.Biol.Chem., 277, 2002
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7QA0
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7QA3
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7QAV
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