2WDO
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![BU of 2wdo by Molmil](/molmil-images/mine/2wdo) | Crystal structure of the S. coelicolor AcpS in complex with acetyl- CoA at 1.5 A | Descriptor: | ACETYL COENZYME *A, COENZYME A, GLYCEROL, ... | Authors: | Dall'Aglio, P, Arthur, C, Crump, M.P, Crosby, J, Hadfield, A.T. | Deposit date: | 2009-03-25 | Release date: | 2010-04-21 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Analysis of Streptomyces Coelicolor Phosphopantetheinyl Transferase, Acps, Reveals the Basis for Relaxed Substrate Specificity. Biochemistry, 50, 2011
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2PNG
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![BU of 2png by Molmil](/molmil-images/mine/2png) | Type I rat fatty acid synthase acyl carrier protein (ACP) domain | Descriptor: | Fatty acid synthase (EC 2.3.1.85) | Authors: | Ploskon, E.A, Arthur, C.J, Evans, S.E, Williams, C, Crosby, J, Crump, M.P. | Deposit date: | 2007-04-24 | Release date: | 2007-06-05 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | A Mammalian type I Fatty Acid synthase acyl carrier protein domain does not sequester acyl chains. J.Biol.Chem., 283, 2008
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2CNJ
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![BU of 2cnj by Molmil](/molmil-images/mine/2cnj) | NMR studies on the interaction of Insulin-Growth Factor II (IGF-II) with IGF2R domain 11 | Descriptor: | CATION-INDEPENDENT MANNOSE-6-PHOSPHATE RECEPTOR | Authors: | Williams, C, Prince, S, Zaccheo, O, Hassan, A.B, Crosby, J, Crump, M. | Deposit date: | 2006-05-22 | Release date: | 2007-05-22 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structural Insights Into the Interaction of Insulin-Like Growth Factor 2 with Igf2R Domain 11. Structure, 15, 2007
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5D6P
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![BU of 5d6p by Molmil](/molmil-images/mine/5d6p) | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea, DNA gyrase subunit B, ... | Authors: | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | Deposit date: | 2015-08-12 | Release date: | 2015-11-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors. J.Med.Chem., 58, 2015
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2AF8
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![BU of 2af8 by Molmil](/molmil-images/mine/2af8) | ACTINORHODIN POLYKETIDE SYNTHASE ACYL CARRIER PROTEIN FROM STREPTOMYCES COELICOLOR A3(2), NMR, MINIMIZED AVERAGE STRUCTURE | Descriptor: | ACTINORHODIN POLYKETIDE SYNTHASE ACYL CARRIER PROTEIN | Authors: | Crump, M.P, Crosby, J, Dempsey, C.E, Parkinson, J.A, Murray, M, Hopwood, D.A, Simpson, T.J. | Deposit date: | 1997-03-23 | Release date: | 1997-09-26 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Solution structure of the actinorhodin polyketide synthase acyl carrier protein from Streptomyces coelicolor A3(2). Biochemistry, 36, 1997
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8OUS
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![BU of 8ous by Molmil](/molmil-images/mine/8ous) | CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 19 | Descriptor: | (1S)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methyl-propan-1-ol, Mitogen-activated protein kinase kinase kinase 12 | Authors: | Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B. | Deposit date: | 2023-04-24 | Release date: | 2023-07-26 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy. J.Med.Chem., 66, 2023
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8OUR
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![BU of 8our by Molmil](/molmil-images/mine/8our) | CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 16 | Descriptor: | 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-yl-imidazol-4-yl]-3-(trifluoromethyloxy)pyridin-2-amine, Mitogen-activated protein kinase kinase kinase 12 | Authors: | Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B. | Deposit date: | 2023-04-24 | Release date: | 2023-07-26 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy. J.Med.Chem., 66, 2023
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8OUT
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![BU of 8out by Molmil](/molmil-images/mine/8out) | CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 22 | Descriptor: | (1R)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-tris(fluoranyl)ethanol, Mitogen-activated protein kinase kinase kinase 12 | Authors: | Zebisch, M, Akkermans, O, Barker, J.J, Cross, J.B. | Deposit date: | 2023-04-24 | Release date: | 2023-07-26 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.935 Å) | Cite: | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy. J.Med.Chem., 66, 2023
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5CTW
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![BU of 5ctw by Molmil](/molmil-images/mine/5ctw) | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(butanoylamino)thiophene-3-carboxamide, CHLORIDE ION, ... | Authors: | Andersen, O.A, Barker, J, Hadfield, A.T, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | Deposit date: | 2015-07-24 | Release date: | 2016-02-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett., 26, 2016
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5CTX
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![BU of 5ctx by Molmil](/molmil-images/mine/5ctx) | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-phenyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, DNA gyrase subunit B, ... | Authors: | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | Deposit date: | 2015-07-24 | Release date: | 2016-02-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett., 26, 2016
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5CPH
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![BU of 5cph by Molmil](/molmil-images/mine/5cph) | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | Descriptor: | (3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one, (4S)-2-METHYL-2,4-PENTANEDIOL, DNA gyrase subunit B, ... | Authors: | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | Deposit date: | 2015-07-21 | Release date: | 2016-02-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett., 26, 2016
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2GCB
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![BU of 2gcb by Molmil](/molmil-images/mine/2gcb) | G51S/S52T double mutant of L. casei FPGS | Descriptor: | Folylpolyglutamate synthase | Authors: | Smith, C.A, Cross, J.A, Bognar, A.L, Sun, X. | Deposit date: | 2006-03-13 | Release date: | 2006-06-27 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Mutation of Gly51 to serine in the P-loop of Lactobacillus casei folylpolyglutamate synthetase abolishes activity by altering the conformation of two adjacent loops. Acta Crystallogr.,Sect.D, 62, 2006
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2GC5
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![BU of 2gc5 by Molmil](/molmil-images/mine/2gc5) | G51S mutant of L. casei FPGS | Descriptor: | Folylpolyglutamate synthase, SULFATE ION | Authors: | Smith, C.A, Cross, J.A, Bognar, A.L, Sun, X. | Deposit date: | 2006-03-13 | Release date: | 2006-06-27 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Mutation of Gly51 to serine in the P-loop of Lactobacillus casei folylpolyglutamate synthetase abolishes activity by altering the conformation of two adjacent loops. Acta Crystallogr.,Sect.D, 62, 2006
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2GC6
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![BU of 2gc6 by Molmil](/molmil-images/mine/2gc6) | S73A mutant of L. casei FPGS | Descriptor: | Folylpolyglutamate synthase, SULFATE ION | Authors: | Smith, C.A, Cross, J.A, Bognar, A.L, Sun, X. | Deposit date: | 2006-03-13 | Release date: | 2006-06-27 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Mutation of Gly51 to serine in the P-loop of Lactobacillus casei folylpolyglutamate synthetase abolishes activity by altering the conformation of two adjacent loops. Acta Crystallogr.,Sect.D, 62, 2006
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2GCA
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![BU of 2gca by Molmil](/molmil-images/mine/2gca) | apo form of L. casei FPGS | Descriptor: | Folylpolyglutamate synthase | Authors: | Smith, C.A, Cross, J.A, Bognar, A.L, Sun, X. | Deposit date: | 2006-03-13 | Release date: | 2006-06-27 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Mutation of Gly51 to serine in the P-loop of Lactobacillus casei folylpolyglutamate synthetase abolishes activity by altering the conformation of two adjacent loops. Acta Crystallogr.,Sect.D, 62, 2006
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2KR5
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![BU of 2kr5 by Molmil](/molmil-images/mine/2kr5) | Solution Structure of an Acyl Carrier Protein Domain from Fungal Type I Polyketide Synthase | Descriptor: | 4'-PHOSPHOPANTETHEINE, Aflatoxin biosynthesis polyketide synthase | Authors: | Wattana-amorn, P, Williams, C, Ploskon, E, Cox, R.J, Simpson, T.J, Crosby, J, Crump, M.P. | Deposit date: | 2009-12-03 | Release date: | 2010-03-02 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structure of an acyl carrier protein domain from a fungal type I polyketide synthase. Biochemistry, 49, 2010
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7R75
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![BU of 7r75 by Molmil](/molmil-images/mine/7r75) | Structure of human SHP2 in complex with compound 16 | Descriptor: | 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Leonard, P.G, Cross, J. | Deposit date: | 2021-06-24 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor. J.Med.Chem., 64, 2021
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7R7D
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![BU of 7r7d by Molmil](/molmil-images/mine/7r7d) | Structure of human SHP2 in complex with compound 22 | Descriptor: | 4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine, TETRAETHYLENE GLYCOL, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Leonard, P.G, Cross, J. | Deposit date: | 2021-06-24 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor. J.Med.Chem., 64, 2021
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2JCA
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![BU of 2jca by Molmil](/molmil-images/mine/2jca) | Crystal structure of the streptomyces coelicolor holo- [Acyl-carrier-protein] Synthase (AcpS) at 2 A. | Descriptor: | GLYCEROL, HOLO-[ACYL-CARRIER-PROTEIN] SYNTHASE, SODIUM ION, ... | Authors: | Dall'Aglio, P, Arthur, C, Crump, M.P, Crosby, J, Hadfield, A.T. | Deposit date: | 2006-12-21 | Release date: | 2007-01-30 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Analysis of Streptomyces Coelicolor Phosphopantetheinyl Transferase, Acps, Reveals the Basis for Relaxed Substrate Specificity. Biochemistry, 50, 2011
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7R7L
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![BU of 7r7l by Molmil](/molmil-images/mine/7r7l) | Structure of human SHP2 in complex with compound 30 | Descriptor: | 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4(3H)-one, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Leonard, P.G, Cross, J. | Deposit date: | 2021-06-24 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor. J.Med.Chem., 64, 2021
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7R7I
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![BU of 7r7i by Molmil](/molmil-images/mine/7r7i) | Structure of human SHP2 in complex with compound 27 | Descriptor: | Tyrosine-protein phosphatase non-receptor type 11, [3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol | Authors: | Leonard, P.G, Cross, J. | Deposit date: | 2021-06-24 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor. J.Med.Chem., 64, 2021
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2K9K
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![BU of 2k9k by Molmil](/molmil-images/mine/2k9k) | |
2JBZ
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![BU of 2jbz by Molmil](/molmil-images/mine/2jbz) | Crystal structure of the Streptomyces coelicolor holo-[Acyl-carrier-protein] Synthase (AcpS) in complex with coenzyme A at 1.6 A | Descriptor: | COENZYME A, HOLO-[ACYL-CARRIER-PROTEIN] SYNTHASE, MAGNESIUM ION, ... | Authors: | Dall'Aglio, P, Arthur, C, Law, C.K.E, Crump, M.P, Crosby, J, Hadfield, A.T. | Deposit date: | 2006-12-15 | Release date: | 2007-01-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Analysis of Streptomyces Coelicolor Phosphopantetheinyl Transferase, Acps, Reveals the Basis for Relaxed Substrate Specificity. Biochemistry, 50, 2011
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2MVV
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![BU of 2mvv by Molmil](/molmil-images/mine/2mvv) | Solution Structure of the 5-phenyl-3-oxo-pentyl Actinorhodin Acyl Carrier Protein from Streptomyces coelicolor | Descriptor: | Actinorhodin polyketide synthase acyl carrier protein, N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide | Authors: | Dong, X, Bailey, C, Williams, C, Crosby, J, Simpson, T.J, Willis, C.L, Crump, M.P. | Deposit date: | 2014-10-15 | Release date: | 2015-10-21 | Method: | SOLUTION NMR | Cite: | ACP-ligand recognition: Selection of derivatized aromatic biosynthetic intermediates To be Published
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2MVU
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![BU of 2mvu by Molmil](/molmil-images/mine/2mvu) | Solution Structure of the 3,7-dioxo-octyl Actinorhodin Acyl Carrier Protein from Streptomyces coelicolor | Descriptor: | Actinorhodin polyketide synthase acyl carrier protein, N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3,7-dioxooctyl)sulfanyl]ethyl}-beta-alaninamide | Authors: | Dong, X, Bailey, C, Williams, C, Crosby, J, Simpson, T.J, Willis, C.L, Crump, M.P. | Deposit date: | 2014-10-15 | Release date: | 2015-10-21 | Method: | SOLUTION NMR | Cite: | ACP-ligand recognition: Selection of derivatized aromatic biosynthetic intermediates To be Published
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