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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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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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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6NKH
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3LCR
 | | Thioesterase from Tautomycetin Biosynthhetic Pathway | | Descriptor: | DIMETHYL SULFOXIDE, FORMIC ACID, Tautomycetin biosynthetic PKS | | Authors: | Akey, D.L, Scaglione, J.B, Smith, J.L, Sherman, D.H. | | Deposit date: | 2010-01-11 | | Release date: | 2010-08-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Biochemical and structural characterization of the tautomycetin thioesterase: analysis of a stereoselective polyketide hydrolase.
Angew.Chem.Int.Ed.Engl., 49, 2010
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6XAL
 | | Crystal structure of NzeB in complex with cyclo-(L-Trp-L-Val) | | Descriptor: | (3S,6S)-3-[(1H-indol-3-yl)methyl]-6-(propan-2-yl)piperazine-2,5-dione, NzeB, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Shende, V.V, Khatri, Y, Newmister, S.A, Sanders, J.N, Lindovska, P, Yu, F, Doyon, T.J, Kim, J, Movassaghi, M, Houk, K.N, Sherman, D.H. | | Deposit date: | 2020-06-04 | | Release date: | 2021-06-09 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.349 Å) | | Cite: | Structure and Function of NzeB, a Versatile C-C and C-N Bond-Forming Diketopiperazine Dimerase.
J.Am.Chem.Soc., 142, 2020
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6XAK
 | | Crystal structure of NzeB in complex with cyclo-(L-Trp-L-Pro) and cyclo-(L-Trp-L-Trp) | | Descriptor: | (3S,6S)-3,6-bis[(1H-indol-3-yl)methyl]piperazine-2,5-dione, (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, 1,2-ETHANEDIOL, ... | | Authors: | Shende, V.V, Khatri, Y, Newmister, S.A, Sanders, J.N, Lindovska, P, Yu, F, Doyon, T.J, Kim, J, Movassaghi, M, Houk, K.N, Sherman, D.H. | | Deposit date: | 2020-06-04 | | Release date: | 2021-06-09 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.479 Å) | | Cite: | Structure and Function of NzeB, a Versatile C-C and C-N Bond-Forming Diketopiperazine Dimerase.
J.Am.Chem.Soc., 142, 2020
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6XAM
 | | Crystal structure of NzeB in complex with cyclo-(L-Trp-L-homoalanine) | | Descriptor: | (3S,6S)-3-ethyl-6-[(1H-indol-3-yl)methyl]piperazine-2,5-dione, 1,2-ETHANEDIOL, NzeB, ... | | Authors: | Shende, V.V, Khatri, Y, Newmister, S.A, Sanders, J.N, Lindovska, P, Yu, F, Doyon, T.J, Kim, J, Movassaghi, M, Houk, K.N, Sherman, D.H. | | Deposit date: | 2020-06-04 | | Release date: | 2021-06-09 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.481 Å) | | Cite: | Structure and Function of NzeB, a Versatile C-C and C-N Bond-Forming Diketopiperazine Dimerase.
J.Am.Chem.Soc., 142, 2020
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2YCA
 | | Mixed-function P450 MycG in complex with mycinamicin III in P21212 space group | | Descriptor: | GLYCEROL, MYCINAMICIN III, P-450-LIKE PROTEIN, ... | | Authors: | Li, S, Kells, P.M, Sherman, D.H, Podust, L.M. | | Deposit date: | 2011-03-12 | | Release date: | 2012-03-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Substrate Recognition by the Multifunctional Cytochrome P450 Mycg in Mycinamicin Hydroxylation and Epoxidation Reactions.
J.Biol.Chem., 287, 2012
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2Y98
 | | Structure of the mixed-function P450 MycG in complex with mycinamicin IV in P21212 space group | | Descriptor: | CHLORIDE ION, GLYCEROL, MYCINAMICIN IV, ... | | Authors: | Li, S, Kells, P.M, Sherman, D.H, Podust, L.M. | | Deposit date: | 2011-02-12 | | Release date: | 2012-02-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Substrate Recognition by the Multifunctional Cytochrome P450 Mycg in Mycinamicin Hydroxylation and Epoxidation Reactions.
J.Biol.Chem., 287, 2012
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3FWO
 | | The large ribosomal subunit from Deinococcus radiodurans complexed with Methymycin | | Descriptor: | (3R,4S,5S,7R,9E,11S,12R)-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside, 23S RIBOSOMAL RNA, 5S RIBOSOMAL RNA | | Authors: | Auerbach, T, Mermershtain, I, Bashan, A, Davidovich, C, Rozenberg, H, Sherman, D.H, Yonath, A. | | Deposit date: | 2009-01-19 | | Release date: | 2010-01-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.71 Å) | | Cite: | Structural basis for the antibacterial activity of the 12-membered-ring mono-sugar macrolide methymycin
Biotechnologia, 1, 2009
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6B11
 | | TylHI in complex with native substrate 23-deoxy-5-O-mycaminosyl-tylonolide (23-DMTL) | | Descriptor: | (4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside, 1,2-ETHANEDIOL, 20-oxo-5-O-mycaminosyltylactone 23-monooxygenase, ... | | Authors: | DeMars, M.D, Sherman, D.H, Podust, L.M. | | Deposit date: | 2017-09-15 | | Release date: | 2018-12-19 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | TylHI in complex with native substrate 23-deoxy-5-O-mycaminosyl-tylonolide (23-DMTL)
To Be Published
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3C57
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3C3W
 | | Crystal Structure of the Mycobacterium tuberculosis Hypoxic Response Regulator DosR | | Descriptor: | SULFATE ION, TWO COMPONENT TRANSCRIPTIONAL REGULATORY PROTEIN DEVR | | Authors: | Wisedchaisri, G, Wu, M, Sherman, D.R, Hol, W.G.J. | | Deposit date: | 2008-01-28 | | Release date: | 2008-04-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of the response regulator DosR from Mycobacterium tuberculosis suggest a helix rearrangement mechanism for phosphorylation activation
J.Mol.Biol., 378, 2008
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6B89
 | | E. coli LptB in complex with ADP and novobiocin | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Lipopolysaccharide export system ATP-binding protein LptB, MAGNESIUM ION, ... | | Authors: | May, J.M, Lazarus, M.B, Sherman, D.J, Owens, T.W, Mandler, M.D, Kahne, D.K. | | Deposit date: | 2017-10-05 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Antibiotic Novobiocin Binds and Activates the ATPase That Powers Lipopolysaccharide Transport.
J. Am. Chem. Soc., 139, 2017
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6AL8
 | | Crystal structure HpiC1 Y101F/F138S | | Descriptor: | 1,2-ETHANEDIOL, 12-epi-hapalindole C/U synthase, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Newmister, S.A, Li, S, Garcia-Borras, M, Sanders, J.N, Yang, S, Lowell, A.N, Yu, F, Smith, J.L, Williams, R.M, Houk, K.N, Sherman, D.H. | | Deposit date: | 2017-08-07 | | Release date: | 2018-03-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.641 Å) | | Cite: | Structural basis of the Cope rearrangement and cyclization in hapalindole biogenesis.
Nat. Chem. Biol., 14, 2018
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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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2VZ7
 | | Crystal structure of the YC-17-bound PikC D50N mutant | | Descriptor: | 4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE, CYTOCHROME P450 MONOOXYGENASE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Li, S, Sherman, D.H, Podust, L.M. | | Deposit date: | 2008-07-30 | | Release date: | 2008-08-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Analysis of Transient and Catalytic Desosamine Binding Pockets in Cytochrome P450 Pikc from Streptomyces Venezuelae.
J.Biol.Chem., 284, 2009
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6AL6
 | | Crystal structure HpiC1 in P42 space group | | Descriptor: | 12-epi-hapalindole C/U synthase, CALCIUM ION | | Authors: | Newmister, S.A, Li, S, Garcia-Borras, M, Sanders, J.N, Yang, S, Lowell, A.N, Yu, F, Smith, J.L, Williams, R.M, Houk, K.N, Sherman, D.H. | | Deposit date: | 2017-08-07 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.088 Å) | | Cite: | Structural basis of the Cope rearrangement and cyclization in hapalindole biogenesis.
Nat. Chem. Biol., 14, 2018
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2H7Y
 | | Pikromycin Thioesterase with covalent affinity label | | Descriptor: | DIMETHYL SULFOXIDE, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Giraldes, J.W, Akey, D.L, Kittendorf, J.D, Sherman, D.H, Smith, J.S, Fecik, R.A. | | Deposit date: | 2006-06-06 | | Release date: | 2006-09-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural and Mechanistic Insights of Polyketide Macrolactonization from Polyketide-based Affinity Labels
NAT.CHEM.BIOL., 2, 2006
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2HFJ
 | | Pikromycin thioesterase with covalent pentaketide affinity label | | Descriptor: | DIMETHYL SULFOXIDE, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Akey, D.L, Kittendorf, J.D, Giraldes, J.W, Fecik, R.A, Sherman, D.H, Smith, J.L. | | Deposit date: | 2006-06-24 | | Release date: | 2006-09-19 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural Basis for Macrolactonization by the Pikromycin Thioesterase
NAT.CHEM.BIOL., 2, 2006
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3DX5
 | | Crystal structure of the probable 3-DHS dehydratase AsbF involved in the petrobactin synthesis from Bacillus anthracis | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3,4-DIHYDROXYBENZOIC ACID, CHLORIDE ION, ... | | Authors: | Kim, Y, Maltseva, N, Stols, L, Eschenfeldt, W, Pfleger, B.F, Sherman, D.H, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2008-07-23 | | Release date: | 2008-09-02 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structural and functional analysis of AsbF: origin of the stealth 3,4-dihydroxybenzoic acid subunit for petrobactin biosynthesis.
Proc.Natl.Acad.Sci.USA, 105, 2008
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2HFK
 | | Pikromycin thioesterase in complex with product 10-deoxymethynolide | | Descriptor: | (3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Akey, D.L, Kittendorf, J.D, Giraldes, J.W, Fecik, R.A, Sherman, D.H, Smith, J.L. | | Deposit date: | 2006-06-24 | | Release date: | 2006-09-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structural Basis for Macrolactonization by the Pikromycin Thioesterase
NAT.CHEM.BIOL., 2, 2006
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