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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6XAJ
| Crystal structure of NzeB | Descriptor: | 1,2-ETHANEDIOL, 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 (1.498 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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6XA3
| Structure of the ligand free P450 monooxygenase TamI | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, TamI | Authors: | Newmister, S.A, Srivastava, K.R, Espinoza, R.V, Haatveit, K.C, Khatri, Y, Martini, R.M, Garcia-Borras, M, Podust, L.M, Houk, K.N, Sherman, D.H. | Deposit date: | 2020-06-03 | Release date: | 2021-06-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.96 Å) | Cite: | Molecular Basis of Iterative C─H Oxidation by TamI, a Multifunctional P450 monooxygenase from the Tirandamycin Biosynthetic Pathway. Acs Catalysis, 10, 2020
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2VZM
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7UF8
| Structure of CtdP in complex with penicimutamide E and NADP+ | Descriptor: | 1,2-ETHANEDIOL, CtdP, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Rivera, S, Liu, Z, Newmister, S.A, Gao, X, Sherman, D.H. | Deposit date: | 2022-03-22 | Release date: | 2023-02-22 | Last modified: | 2023-04-19 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | An NmrA-like enzyme-catalysed redox-mediated Diels-Alder cycloaddition with anti-selectivity. Nat.Chem., 15, 2023
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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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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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2CD8
| Crystal structure of YC-17-bound cytochrome P450 PikC (CYP107L1) | 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: | Yermalitskaya, L.I, Kim, Y, Sherman, D.H, Waterman, M.R, Podust, L.M. | Deposit date: | 2006-01-20 | Release date: | 2007-02-20 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Structural Basis for Substrate Anchoring, Active Site Selectivity, and Product Formation by P450 Pikc from Streptomyces Venezuelae. J.Biol.Chem., 281, 2006
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2CA0
| Crystal structure of YC-17-bound cytochrome P450 PikC (CYP107L1) | 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: | Yermalitskaya, L.I, Kim, Y, Sherman, D.H, Waterman, M.R, Podust, L.M. | Deposit date: | 2005-12-15 | Release date: | 2006-12-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Crystal Structure of Yc-17-Bound Cytochrome P450 Pikc (Cyp107L1) To be Published
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7S3J
| Crystal Structure of AspB P450 in complex with brevianamide F substrates | Descriptor: | (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, AspB, GLYCEROL, ... | Authors: | Newmister, S.A, Shende, V.V, Harris, N.R, Sanders, J.N, Khatri, Y, Movassaghi, M, Houk, K.N, Sherman, D.H. | Deposit date: | 2021-09-07 | Release date: | 2022-11-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Molecular Dynamics Simulations Guide Chimeragenesis and Engineered Control of Chemoselectivity in Diketopiperazine Dimerases. Angew.Chem.Int.Ed.Engl., 62, 2023
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2WI9
| Selective oxidation of carbolide C-H bonds by engineered macrolide P450 monooxygenase | Descriptor: | CYCLODODECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSIDE, CYTOCHROME P450 HYDROXYLASE PIKC, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Li, S, Chaulagain, M.R, Knauff, A.R, Podust, L.M, Montgomery, J, Sherman, D.H. | Deposit date: | 2009-05-08 | Release date: | 2009-10-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Selective Oxidation of Carbolide C-H Bonds by an Engineered Macrolide P450 Mono-Oxygenase. Proc.Natl.Acad.Sci.USA, 106, 2009
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3RIX
| 1.7A resolution structure of a firefly luciferase-Aspulvinone J inhibitor complex | Descriptor: | (5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H)-one, Luciferin 4-monooxygenase | Authors: | Lovell, S, Battaile, K.P, Lopez, P.C, Auld, D.S, Schultz, P.J, MacArthur, R, Shen, M, Tamayo, G, Inglese, J, Sherman, D.H. | Deposit date: | 2011-04-14 | Release date: | 2011-12-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Titration-based screening for evaluation of natural product extracts: identification of an aspulvinone family of luciferase inhibitors. Chem.Biol., 18, 2011
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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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6NKH
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2WHW
| Selective oxidation of carbolide C-H bonds by engineered macrolide P450 monooxygenase | Descriptor: | CYCLOTRIDECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSIDE, CYTOCHROME P450 MONOOXYGENASE, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Li, S, Chaulagain, M.R, Knauff, A.R, Podust, L.M, Montgomery, J, Sherman, D.H. | Deposit date: | 2009-05-07 | Release date: | 2009-10-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Selective Oxidation of Carbolide C-H Bonds by an Engineered Macrolide P450 Mono-Oxygenase. Proc.Natl.Acad.Sci.USA, 106, 2009
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2Y5Z
| Mixed-function P450 MycG in complex with mycinamicin III in C2221 space group | Descriptor: | BENZAMIDINE, GLYCEROL, MYCINAMICIN III, ... | Authors: | Li, S, Kells, P.M, Sherman, D.H, Podust, L.M. | Deposit date: | 2011-01-19 | Release date: | 2012-02-01 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.06 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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2Y3R
| Structure of the tirandamycin-bound FAD-dependent tirandamycin oxidase TamL in P21 space group | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Carlson, J.C, Li, S, Gunatilleke, S.S, Anzai, Y, Burr, D.A, Podust, L.M, Sherman, D.H. | Deposit date: | 2010-12-22 | Release date: | 2011-06-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Tirandamycin Biosynthesis is Mediated by Co-Dependent Oxidative Enzymes Nat.Chem, 3, 2011
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2Y3S
| Structure of the tirandamycine-bound FAD-dependent tirandamycin oxidase TamL in C2 space group | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Carlson, J.C, Li, S, Gunatilleke, S.S, Anzai, Y, Burr, D.A, Podust, L.M, Sherman, D.H. | Deposit date: | 2010-12-23 | Release date: | 2011-06-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Tirandamycin Biosynthesis is Mediated by Co-Dependent Oxidative Enzymes Nat.Chem, 3, 2011
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2Y08
| Structure of the substrate-free FAD-dependent tirandamycin oxidase TamL | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Carlson, J.C, Li, S, Gunatilleke, S.S, Anzai, Y, Burr, D.A, Podust, L.M, Sherman, D.H. | Deposit date: | 2010-11-30 | Release date: | 2011-06-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Tirandamycin Biosynthesis is Mediated by Co-Dependent Oxidative Enzymes Nat.Chem, 3, 2011
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2Y46
| Structure of the mixed-function P450 MycG in complex with mycinamicin IV in C 2 2 21 space group | Descriptor: | BENZAMIDINE, GLYCEROL, MYCINAMICIN IV, ... | Authors: | Li, S, Kells, P.M, Sherman, D.H, Podust, L.M. | Deposit date: | 2011-01-05 | Release date: | 2012-01-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.83 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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2Y5N
| Structure of the mixed-function P450 MycG in complex with mycinamicin V in P21 space group | Descriptor: | GLYCEROL, MAGNESIUM ION, MYCINAMICIN V, ... | Authors: | Li, S, Kells, P.M, Sherman, D.H, Podust, L.M. | Deposit date: | 2011-01-15 | Release date: | 2012-02-01 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.62 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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