7R0X
 
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8A82
 | | Fe(II)/aKG-dependent halogenase OocPQ | | Descriptor: | Cupin_8 domain-containing protein, FE (III) ION, GLYCEROL, ... | | Authors: | Fraley, A.E, Meoded, R.A, Schmalhofer, M, Bergande, C, Groll, M, Piel, J. | | Deposit date: | 2022-06-21 | | Release date: | 2023-03-08 | | Last modified: | 2023-05-17 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Heterocomplex structure of a polyketide synthase component involved in modular backbone halogenation.
Structure, 31, 2023
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6PVF
 | | Crystal structure of PhqK in complex with malbrancheamide B | | Descriptor: | (5aS,12aS,13aS)-9-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, FAD monooxygenase, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Fraley, A.E, Smith, J.L, Sherman, D.H. | | Deposit date: | 2019-07-20 | | Release date: | 2020-01-22 | | Last modified: | 2020-02-19 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Molecular Basis for Spirocycle Formation in the Paraherquamide Biosynthetic Pathway.
J.Am.Chem.Soc., 142, 2020
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6PVG
 | | Crystal structure of ligand free PhqK | | Descriptor: | FAD monooxygenase, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Fraley, A.E, Smith, J.L, Sherman, D.H. | | Deposit date: | 2019-07-20 | | Release date: | 2020-01-22 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.709 Å) | | Cite: | Molecular Basis for Spirocycle Formation in the Paraherquamide Biosynthetic Pathway.
J.Am.Chem.Soc., 142, 2020
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6PVH
 | | Crystal structure of PhqK in complex with paraherquamide K | | Descriptor: | (7aS,12S,12aR,13aS)-3,3,12,14,14-pentamethyl-3,7,11,12,13,13a,14,15-octahydro-8H,10H-7a,12a-(epiminomethano)indolizino[6,7-h]pyrano[3,2-a]carbazol-16-one, FAD monooxygenase, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Fraley, A.E, Smith, J.L, Sherman, D.H. | | Deposit date: | 2019-07-20 | | Release date: | 2020-01-22 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Molecular Basis for Spirocycle Formation in the Paraherquamide Biosynthetic Pathway.
J.Am.Chem.Soc., 142, 2020
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6PVI
 | | Crystal structure of PhqK in complex with paraherquamide L | | Descriptor: | (8aS,13S,13aR,14aS)-4,4,13,15,15-pentamethyl-12,13,14,14a,15,16-hexahydro-4H,8H,9H,11H-8a,13a-(epiminomethano)[1,4]dioxepino[2,3-a]indolizino[6,7-h]carbazol-17-one, FAD monooxygenase, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Fraley, A.E, Smith, J.L, Sherman, D.H. | | Deposit date: | 2019-07-20 | | Release date: | 2020-01-22 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.093 Å) | | Cite: | Molecular Basis for Spirocycle Formation in the Paraherquamide Biosynthetic Pathway.
J.Am.Chem.Soc., 142, 2020
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6PVJ
 | | Crystal structure of PhqK in complex with malbrancheamide C | | Descriptor: | (5aS,12aS,13aS)-9-bromo-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, FAD monooxygenase, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Fraley, A.E, Smith, J.L, Sherman, D.H. | | Deposit date: | 2019-07-20 | | Release date: | 2020-01-22 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Molecular Basis for Spirocycle Formation in the Paraherquamide Biosynthetic Pathway.
J.Am.Chem.Soc., 142, 2020
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5WGT
 | | Crystal Structure of MalA' H253A, premalbrancheamide complex | | Descriptor: | (5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Fraley, A.E, Smith, J.L. | | Deposit date: | 2017-07-14 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.093 Å) | | Cite: | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids.
J. Am. Chem. Soc., 139, 2017
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5WGV
 | | Crystal Structure of MalA' C112S/C128S, premalbrancheamide complex | | Descriptor: | (5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Fraley, A.E, Smith, J.L. | | Deposit date: | 2017-07-14 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids.
J. Am. Chem. Soc., 139, 2017
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5WGU
 | | Crystal Structure of MalA' E494D, premalbrancheamide complex | | Descriptor: | (5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Fraley, A.E, Smith, J.L. | | Deposit date: | 2017-07-14 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.052 Å) | | Cite: | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids.
J. Am. Chem. Soc., 139, 2017
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5WGS
 | | Crystal Structure of MalA' H253F, premalbrancheamide complex | | Descriptor: | (5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Fraley, A.E, Smith, J.L. | | Deposit date: | 2017-07-14 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids.
J. Am. Chem. Soc., 139, 2017
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5WGX
 | | Crystal Structure of MalA' H253A, malbrancheamide B complex | | Descriptor: | (5aS,12aS,13aS)-9-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Fraley, A.E, Smith, J.L. | | Deposit date: | 2017-07-14 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.973 Å) | | Cite: | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids.
J. Am. Chem. Soc., 139, 2017
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5WGR
 | | Crystal Structure of Wild-type MalA', premalbrancheamide complex | | Descriptor: | (5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Fraley, A.E, Smith, J.L. | | Deposit date: | 2017-07-14 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.362 Å) | | Cite: | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids.
J. Am. Chem. Soc., 139, 2017
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5WGZ
 | | Crystal Structure of Wild-type MalA', isomalbrancheamide B complex | | Descriptor: | (5aS,12aS,13aS)-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Fraley, A.E, Smith, J.L. | | Deposit date: | 2017-07-14 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.041 Å) | | Cite: | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids.
J. Am. Chem. Soc., 139, 2017
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5WGY
 | | Crystal Structure of MalA' C112S/C128S, malbrancheamide B complex | | Descriptor: | (5aS,12aS,13aS)-9-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Fraley, A.E, Smith, J.L. | | Deposit date: | 2017-07-14 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids.
J. Am. Chem. Soc., 139, 2017
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5WGW
 | | Crystal Structure of Wild-type MalA', malbrancheamide B complex | | Descriptor: | (5aS,12aS,13aS)-9-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Fraley, A.E, Smith, J.L. | | Deposit date: | 2017-07-14 | | Release date: | 2017-08-16 | | Last modified: | 2019-11-27 | | Method: | X-RAY DIFFRACTION (2.092 Å) | | Cite: | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids.
J. Am. Chem. Soc., 139, 2017
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8ODW
 | | Crystal structure of LbmA Ox-ACP didomain in complex with NADP and ethyl glycinate from the lobatamide PKS (Gynuella sunshinyii) | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Francois, R.M.M, Fraley, A.E, Piel, J, Weissman, K.J, Gruez, A. | | Deposit date: | 2023-03-09 | | Release date: | 2023-05-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.07 Å) | | Cite: | Modular Oxime Formation by a trans-AT Polyketide Synthase.
Angew.Chem.Int.Ed.Engl., 62, 2023
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6U9I
 | | Crystal structure of BvnE pinacolase from Penicillium brevicompactum | | Descriptor: | BvnE, DI(HYDROXYETHYL)ETHER, GLYCEROL | | Authors: | Ye, Y, Du, L, Zhang, X, Newmister, S.A, McCauley, M, Alegre-Requena, J.V, Zhang, W, Mu, S, Minami, A, Fraley, A.E, Adrover-Castellano, M.L, Carney, N, Shende, V.V, Oikawa, H, Kato, H, Tsukamoto, S, Paton, R.S, Williams, R.M, Sherman, D.H, Li, S. | | Deposit date: | 2019-09-09 | | Release date: | 2020-09-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.777 Å) | | Cite: | Fungal-derived brevianamide assembly by a stereoselective semipinacolase.
Nat Catal, 3, 2020
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6EEB
 | | Calmodulin in complex with malbrancheamide | | Descriptor: | (5aS,12aS,13aS)-8,9-dichloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CALCIUM ION, Calmodulin-1, ... | | Authors: | Beyett, T.S, Fraley, A.E, Tesmer, J.J.G. | | Deposit date: | 2018-08-13 | | Release date: | 2019-08-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Perturbation of the interactions of calmodulin with GRK5 using a natural product chemical probe.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6O5G
 | | Calmodulin in complex with isomalbrancheamide D | | Descriptor: | (5aS,12aS,13aS)-9-bromo-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7 ,6-b]carbazol-14-one, CALCIUM ION, Calmodulin-1, ... | | Authors: | Beyett, T.S, Fraley, A.E, Tesmer, J.J.G. | | Deposit date: | 2019-03-02 | | Release date: | 2019-08-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Perturbation of the interactions of calmodulin with GRK5 using a natural product chemical probe.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6NKH
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6NKK
 | | Structure of PhqE Reductase/Diels-Alderase from Penicillium fellutanum in complex with NADP+ and premalbrancheamide | | Descriptor: | (5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Short chain dehydrogenase | | Authors: | Newmister, S.A, Dan, Q, Smith, J.L, Sherman, D.H. | | Deposit date: | 2019-01-07 | | Release date: | 2019-10-09 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.299 Å) | | Cite: | Fungal indole alkaloid biogenesis through evolution of a bifunctional reductase/Diels-Alderase.
Nat.Chem., 11, 2019
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6NKI
 | | Structure of PhqB Reductase Domain from Penicillium fellutanum | | Descriptor: | NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NRPS | | Authors: | Dan, Q, Newmister, S.A, Smith, J.L, Sherman, D.H. | | Deposit date: | 2019-01-07 | | Release date: | 2019-10-09 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Fungal indole alkaloid biogenesis through evolution of a bifunctional reductase/Diels-Alderase.
Nat.Chem., 11, 2019
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6NKM
 | | Structure of PhqE D166N Reductase/Diels-Alderase from Penicillium fellutanum in complex with NADP+ and substrate | | Descriptor: | 3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-8H-pyrrolo[1,2-a]pyrazin-5-ium-1-olate, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Short chain dehydrogenase | | Authors: | Newmister, S.A, Dan, Q, Smith, J.L, Sherman, D.H. | | Deposit date: | 2019-01-07 | | Release date: | 2019-10-09 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.896 Å) | | Cite: | Fungal indole alkaloid biogenesis through evolution of a bifunctional reductase/Diels-Alderase.
Nat.Chem., 11, 2019
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