5ICR
 
 | | 2.25 Angstrom Resolution Crystal Structure of Fatty-Acid-CoA Ligase (FadD32) from Mycobacterium smegmatis in complex with Inhibitor 5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine. | | Descriptor: | 5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine, Acyl-CoA synthase, CHLORIDE ION, ... | | Authors: | Minasov, G, Shuvalova, L, Hung, D, Fisher, S.L, Edelstein, J, Kiryukhina, O, Dubrovska, I, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-02-23 | | Release date: | 2016-04-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | 2.25 Angstrom Resolution Crystal Structure of Fatty-Acid-CoA Ligase (FadD32) from Mycobacterium smegmatis in complex with Inhibitor 5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine.
To Be Published
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6Y2J
 | | Crystal structure of M. tuberculosis KasA in complex with 4,4,4-trifluoro-N-(isoquinolin-6-yl)butane-1-sulfonamide | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 1, 4,4,4-tris(fluoranyl)-~{N}-isoquinolin-6-yl-butane-1-sulfonamide, SODIUM ION, ... | | Authors: | Chung, C. | | Deposit date: | 2020-02-16 | | Release date: | 2020-04-08 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.886 Å) | | Cite: | Exploring the SAR of the beta-Ketoacyl-ACP Synthase Inhibitor GSK3011724A and Optimization around a Genotoxic Metabolite.
Acs Infect Dis., 6, 2020
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6Y2I
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5NJI
 | | Structure of the dehydratase domain of PpsC from Mycobacterium tuberculosis in complex with C12:1-CoA | | Descriptor: | Phthiocerol/phenolphthiocerol synthesis polyketide synthase type I PpsC, ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (~{E})-dodec-2-enethioate | | Authors: | Gavalda, S, Faille, A, Mourey, L, Pedelacq, J.D. | | Deposit date: | 2017-03-28 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Insights into Substrate Modification by Dehydratases from Type I Polyketide Synthases.
J. Mol. Biol., 429, 2017
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5VXI
 | | Crystal structure of Xanthomonas campestris OleA E117D bound with Cerulenin | | Descriptor: | (2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMIDE, 3-oxoacyl-[ACP] synthase III, ... | | Authors: | Jensen, M.R, Wilmot, C.M. | | Deposit date: | 2017-05-23 | | Release date: | 2017-10-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | OleA Glu117 is key to condensation of two fatty-acyl coenzyme A substrates in long-chain olefin biosynthesis.
Biochem. J., 474, 2017
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5VXH
 | | Crystal structure of Xanthomonas campestris OleA E117D | | Descriptor: | 3-oxoacyl-[ACP] synthase III, GLYCEROL, PHOSPHATE ION | | Authors: | Jensen, M.R, Wilmot, C.M. | | Deposit date: | 2017-05-23 | | Release date: | 2017-10-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | OleA Glu117 is key to condensation of two fatty-acyl coenzyme A substrates in long-chain olefin biosynthesis.
Biochem. J., 474, 2017
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5VXF
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4B7V
 | | Structure of wild type Pseudomonas aeruginosa FabF (KASII) | | Descriptor: | 3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 2, POTASSIUM ION | | Authors: | Lecker, L, Baum, B, Zoltner, M, Hunter, W.N. | | Deposit date: | 2012-08-22 | | Release date: | 2013-09-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structures of Pseudomonas Aeruginosa Beta-Keto-Acyl-(Acyl-Carrier-Protein) Synthase II (Fabf) and a C164Q Mutant Provide Templates for Antibacterial Drug Discovery and Identify a Buried Potassium Ion and a Ligand-Binding Site that is an Artefact of the Crystal Form
Acta Crystallogr.,Sect.F, 71, 2015
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8OTM
 | | structure of InhA from mycobacterium tuberculosis in complex with N-((1-(3-hydroxy-4-phenoxybenzyl)-1H-1,2,3-triazol-4-yl)methyl)-2-oxo-2H-chromene-3-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 2-oxidanylidene-~{N}-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methyl]chromene-3-carboxamide, ACETATE ION, ... | | Authors: | Chebaiki, M, Maveyraud, L, Tamhaev, R, Lherbet, C, Mourey, L. | | Deposit date: | 2023-04-21 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of new diaryl ether inhibitors against Mycobacterium tuberculosis targeting the minor portal of InhA.
Eur.J.Med.Chem., 259, 2023
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8OTN
 | | structure of InhA from mycobacterium tuberculosis in complex with inhibitor 7-((1-(3-Hydroxy-4-phenoxybenzyl)-1H-1,2,3-triazol-4-yl)methoxy)-4-methyl-2H-chromen-2-one | | Descriptor: | 4-methyl-7-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methoxy]chromen-2-one, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Chebaiki, M, Maveyraud, L, Tamhaev, R, Lherbet, C, Mourey, L. | | Deposit date: | 2023-04-21 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.962 Å) | | Cite: | Discovery of new diaryl ether inhibitors against Mycobacterium tuberculosis targeting the minor portal of InhA.
Eur.J.Med.Chem., 259, 2023
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3QMN
 | | Crystal Structure of 4'-Phosphopantetheinyl Transferase AcpS from Vibrio cholerae O1 biovar eltor | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | | Authors: | Kim, Y, Halavaty, A.S, Zhou, M, Kwon, K, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2011-02-04 | | Release date: | 2011-03-02 | | Last modified: | 2012-12-05 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural characterization and comparison of three acyl-carrier-protein synthases from pathogenic bacteria.
Acta Crystallogr.,Sect.D, 68, 2012
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7NXG
 | | Wax synthase 1 from Acinetobacter baylyi (AbWSD1) co-crystallized with myristic acid | | Descriptor: | MYRISTIC ACID, O-acyltransferase WSD | | Authors: | Vollheyde, K, Kuehnel, K, Lambrecht, F, Kawelke, S, Herrfurth, C, Feussner, I. | | Deposit date: | 2021-03-18 | | Release date: | 2022-03-30 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal Structure of the Bifunctional Wax Synthase 1 from Acinetobacter baylyi Suggests a Conformational Change upon Substrate Binding and Formation of Additional Substrate Binding Sites
Acs Catalysis, 12, 2022
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4JB6
 | | Structure of Pseudomonas aeruginosa FabF mutant C164Q | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, POTASSIUM ION | | Authors: | Baum, B, Lecker, L. | | Deposit date: | 2013-02-19 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structures of Pseudomonas aeruginosa beta-ketoacyl-(acyl-carrier-protein) synthase II (FabF) and a C164Q mutant provide templates for antibacterial drug discovery and identify a buried potassium ion and a ligand-binding site that is an artefact of the crystal form.
Acta Crystallogr F Struct Biol Commun, 71, 2015
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7M7I
 | | 6-Deoxyerythronolide B synthase (DEBS) module 1 in complex with antibody fragment 1B2 (TE-free) | | Descriptor: | 1B2 (heavy chain), 1B2 (light chain), EryAI, ... | | Authors: | Cogan, D.P, Zhang, K, Chiu, W, Khosla, C. | | Deposit date: | 2021-03-28 | | Release date: | 2021-11-17 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Mapping the catalytic conformations of an assembly-line polyketide synthase module.
Science, 374, 2021
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7M7J
 | | 6-Deoxyerythronolide B synthase (DEBS) module 1 in complex with antibody fragment 1B2: "turnstile closed" state (TE-free) | | Descriptor: | 1B2 (heavy chain), 1B2 (light chain), EryAI | | Authors: | Cogan, D.P, Zhang, K, Chiu, W, Khosla, C. | | Deposit date: | 2021-03-28 | | Release date: | 2021-11-17 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Mapping the catalytic conformations of an assembly-line polyketide synthase module.
Science, 374, 2021
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6HXJ
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2AQ7
 | | Structure-activity relationships at the 5-posiiton of thiolactomycin: an intact 5(R)-isoprene unit is required for activity against the condensing enzymes from Mycobacterium tuberculosis and Escherichia coli | | Descriptor: | (5R)-4-HYDROXY-3,5-DIMETHYL-5-[(1E,3E)-2-METHYLPENTA-1,3-DIENYL]THIOPHEN-2(5H)-ONE, 3-oxoacyl-[acyl-carrier-protein] synthase I | | Authors: | Kim, P, Zhang, Y.M, Shenoy, G, Nguyen, Q.A, Boshoff, H.I, Manjunatha, U.H, Goodwin, M.B, Lonsdale, J, Price, A.C, Miller, D.J. | | Deposit date: | 2005-08-17 | | Release date: | 2006-01-17 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Activity Relationships at the 5-Position of Thiolactomycin: An Intact (5R)-Isoprene Unit Is Required for Activity against the Condensing Enzymes from Mycobacterium tuberculosis and Escherichia coli
J.Med.Chem., 49, 2006
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8BY8
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5WX5
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5WX4
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5WX6
 | | Alkyldiketide-CoA synthase W332Q mutant from Evodia rutaecarpa | | Descriptor: | Alkyldiketide-CoA synthase, COENZYME A, SULFATE ION | | Authors: | Matsui, T, Kodama, T, Tadakoshi, T, Morita, H. | | Deposit date: | 2017-01-06 | | Release date: | 2017-04-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.799 Å) | | Cite: | 2-Alkylquinolone alkaloid biosynthesis in the medicinal plant Evodia rutaecarpa involves collaboration of two novel type III polyketide synthases
J. Biol. Chem., 292, 2017
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5WX3
 | | Alkyldiketide-CoA synthase from Evodia rutaecarpa | | Descriptor: | Alkyldiketide-CoA synthase, COENZYME A, SULFATE ION | | Authors: | Matsui, T, Kodama, T, Tadakoshi, T, Morita, H. | | Deposit date: | 2017-01-06 | | Release date: | 2017-04-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | 2-Alkylquinolone alkaloid biosynthesis in the medicinal plant Evodia rutaecarpa involves collaboration of two novel type III polyketide synthases
J. Biol. Chem., 292, 2017
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5WX7
 | | Alkyldiketide-CoA synthase W332G mutant from Evodia rutaecarpa | | Descriptor: | Alkyldiketide-CoA synthase, COENZYME A, SULFATE ION | | Authors: | Matsui, T, Kodama, T, Tadakoshi, T, Morita, H. | | Deposit date: | 2017-01-06 | | Release date: | 2017-04-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.904 Å) | | Cite: | 2-Alkylquinolone alkaloid biosynthesis in the medicinal plant Evodia rutaecarpa involves collaboration of two novel type III polyketide synthases
J. Biol. Chem., 292, 2017
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3DAY
 | | Crystal structure of human acyl-CoA synthetase medium-chain family member 2A (L64P mutation) in complex with AMP-CPP | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Acyl-coenzyme A synthetase ACSM2A, mitochondrial precursor, ... | | Authors: | Pilka, E.S, Kochan, G.T, Yue, W.W, Bhatia, C, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Wikstrom, M, Bountra, C, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-05-30 | | Release date: | 2008-07-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural snapshots for the conformation-dependent catalysis by human medium-chain acyl-coenzyme A synthetase ACSM2A.
J.Mol.Biol., 388, 2009
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7W58
 | | Crystal structure of acyl-carrier protein synthase from Mycobacterium smegmatis | | Descriptor: | 1,2-ETHANEDIOL, 4'-phosphopantetheinyl transferase, NICKEL (II) ION | | Authors: | Yadav, S, Bhatia, I, Biswal, B.K. | | Deposit date: | 2021-11-29 | | Release date: | 2022-06-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Identification, structure determination and analysis of Mycobacterium smegmatis acyl-carrier protein synthase (AcpS) crystallized serendipitously.
Acta Crystallogr.,Sect.F, 78, 2022
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