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5WGT
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BU of 5wgt by Molmil
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
5WM4
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BU of 5wm4 by Molmil
Crystal Structure of CahJ in Complex with 6-Methylsalicyl Adenylate
Descriptor: 9-(5-O-{(S)-hydroxy[(2-hydroxy-6-methylbenzene-1-carbonyl)oxy]phosphoryl}-alpha-L-lyxofuranosyl)-9H-purin-6-amine, ACETATE ION, GLYCEROL, ...
Authors:Sikkema, A.P, Smith, J.L.
Deposit date:2017-07-28
Release date:2018-05-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.781 Å)
Cite:A Defined and Flexible Pocket Explains Aryl Substrate Promiscuity of the Cahuitamycin Starter Unit-Activating Enzyme CahJ.
Chembiochem, 19, 2018
5W7K
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BU of 5w7k by Molmil
Crystal structure of OxaG
Descriptor: CHLORIDE ION, OxaG, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Newmister, S.A, Romminger, S, Schmidt, J.J, Williams, R.M, Smith, J.L, Berlinck, R.G.S, Sherman, D.H.
Deposit date:2017-06-20
Release date:2018-06-27
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.994 Å)
Cite:Unveiling sequential late-stage methyltransferase reactions in the meleagrin/oxaline biosynthetic pathway.
Org. Biomol. Chem., 16, 2018
5W7S
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BU of 5w7s by Molmil
Crystal structure of OxaC in complex with sinefungin and meleagrin
Descriptor: (3E,7aR,12aS)-6-hydroxy-3-[(1H-imidazol-4-yl)methylidene]-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione, OxaC, SINEFUNGIN
Authors:Newmister, S.A, Romminger, S, Schmidt, J.J, Williams, R.M, Smith, J.L, Berlinck, R.G.S, Sherman, D.H.
Deposit date:2017-06-20
Release date:2018-06-27
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.948 Å)
Cite:Unveiling sequential late-stage methyltransferase reactions in the meleagrin/oxaline biosynthetic pathway.
Org. Biomol. Chem., 16, 2018
5WM2
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BU of 5wm2 by Molmil
Crystal Structure of CahJ in Complex with Salicylic Acid and AMP
Descriptor: 2-HYDROXYBENZOIC ACID, ACETATE ION, ADENOSINE MONOPHOSPHATE, ...
Authors:Sikkema, A.P, Smith, J.L.
Deposit date:2017-07-28
Release date:2018-05-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.548 Å)
Cite:A Defined and Flexible Pocket Explains Aryl Substrate Promiscuity of the Cahuitamycin Starter Unit-Activating Enzyme CahJ.
Chembiochem, 19, 2018
5IOS
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BU of 5ios by Molmil
Flavin-dependent thymidylate synthase R90A variant in complex with FAD and deoxyuridine monophosphate
Descriptor: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, FLAVIN-ADENINE DINUCLEOTIDE, Thymidylate synthase ThyX
Authors:Bernard, S.M, Stull, F.W, Smith, J.L.
Deposit date:2016-03-08
Release date:2016-06-08
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Deprotonations in the Reaction of Flavin-Dependent Thymidylate Synthase.
Biochemistry, 55, 2016
5IOT
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BU of 5iot by Molmil
Flavin-dependent thymidylate synthase R174A variant in complex with FAD and dUMP
Descriptor: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, FLAVIN-ADENINE DINUCLEOTIDE, Thymidylate synthase ThyX
Authors:Bernard, S.M, Stull, F.W, Smith, J.L.
Deposit date:2016-03-08
Release date:2016-06-08
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Deprotonations in the Reaction of Flavin-Dependent Thymidylate Synthase.
Biochemistry, 55, 2016
4TPL
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BU of 4tpl by Molmil
West Nile Virus Non-structural protein 1 (NS1) Form 1 crystal
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, OXTOXYNOL-10, ...
Authors:Akey, D.L, Smith, J.L.
Deposit date:2014-06-08
Release date:2014-10-15
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Use of massively multiple merged data for low-resolution S-SAD phasing and refinement of flavivirus NS1.
Acta Crystallogr.,Sect.D, 70, 2014
5WM6
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BU of 5wm6 by Molmil
Crystal Structure of CahJ in Complex with Benzoyl Adenylate
Descriptor: 5'-O-[(R)-(benzoyloxy)(hydroxy)phosphoryl]adenosine, ACETATE ION, MAGNESIUM ION, ...
Authors:Sikkema, A.P, Smith, J.L.
Deposit date:2017-07-28
Release date:2018-05-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Defined and Flexible Pocket Explains Aryl Substrate Promiscuity of the Cahuitamycin Starter Unit-Activating Enzyme CahJ.
Chembiochem, 19, 2018
5WGW
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BU of 5wgw by Molmil
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
5WPU
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BU of 5wpu by Molmil
Crystal structure HpiC1 Y101S
Descriptor: 12-epi-hapalindole C/U synthase, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 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 (1.39 Å)
Cite:Structural basis of the Cope rearrangement and cyclization in hapalindole biogenesis.
Nat. Chem. Biol., 14, 2018
5WM7
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BU of 5wm7 by Molmil
Crystal Structure of CahJ in Complex with AMP
Descriptor: ACETATE ION, ADENOSINE MONOPHOSPHATE, GLYCEROL, ...
Authors:Sikkema, A.P, Smith, J.L.
Deposit date:2017-07-28
Release date:2018-05-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.777 Å)
Cite:A Defined and Flexible Pocket Explains Aryl Substrate Promiscuity of the Cahuitamycin Starter Unit-Activating Enzyme CahJ.
Chembiochem, 19, 2018
5WPS
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BU of 5wps by Molmil
Crystal structure HpiC1 Y101F
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:2018-04-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.389 Å)
Cite:Structural basis of the Cope rearrangement and cyclization in hapalindole biogenesis.
Nat. Chem. Biol., 14, 2018
5WGS
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BU of 5wgs by Molmil
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
5WGX
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BU of 5wgx by Molmil
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
5WM5
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BU of 5wm5 by Molmil
Crystal Structure of CahJ in Complex with 5-Methylsalicyl Adenylate
Descriptor: 9-(5-O-{(S)-hydroxy[(2-hydroxy-5-methylbenzene-1-carbonyl)oxy]phosphoryl}-alpha-L-lyxofuranosyl)-9H-purin-6-amine, ACETATE ION, GLYCEROL, ...
Authors:Sikkema, A.P, Smith, J.L.
Deposit date:2017-07-28
Release date:2018-05-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.797 Å)
Cite:A Defined and Flexible Pocket Explains Aryl Substrate Promiscuity of the Cahuitamycin Starter Unit-Activating Enzyme CahJ.
Chembiochem, 19, 2018
5WPR
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BU of 5wpr by Molmil
Crystal structure HpiC1 in C2 space group
Descriptor: 12-epi-hapalindole C/U synthase, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 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 (1.49 Å)
Cite:Structural basis of the Cope rearrangement and cyclization in hapalindole biogenesis.
Nat. Chem. Biol., 14, 2018
5WGR
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BU of 5wgr by Molmil
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
5WGZ
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BU of 5wgz by Molmil
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
5WM3
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BU of 5wm3 by Molmil
Crystal Structure of CahJ in Complex with Salicyl Adenylate
Descriptor: 9-(5-O-{(S)-hydroxy[(2-hydroxybenzene-1-carbonyl)oxy]phosphoryl}-alpha-L-lyxofuranosyl)-9H-purin-6-amine, ACETATE ION, GLYCEROL, ...
Authors:Sikkema, A.P, Smith, J.L.
Deposit date:2017-07-28
Release date:2018-05-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.679 Å)
Cite:A Defined and Flexible Pocket Explains Aryl Substrate Promiscuity of the Cahuitamycin Starter Unit-Activating Enzyme CahJ.
Chembiochem, 19, 2018
5WPP
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BU of 5wpp by Molmil
Crystal structure HpiC1 W73M/K132M
Descriptor: 12-epi-hapalindole C/U synthase, CALCIUM ION, TETRAETHYLENE GLYCOL, ...
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 (1.7 Å)
Cite:Structural basis of the Cope rearrangement and cyclization in hapalindole biogenesis.
Nat. Chem. Biol., 14, 2018
5WGV
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BU of 5wgv by Molmil
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
5WGU
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BU of 5wgu by Molmil
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
5W7M
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BU of 5w7m by Molmil
Crystal structure of RoqN
Descriptor: Glandicoline B O-methyltransferase roqN, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Newmister, S.A, Romminger, S, Schmidt, J.J, Williams, R.M, Smith, J.L, Berlinck, R.G.S, Sherman, D.H.
Deposit date:2017-06-20
Release date:2018-06-27
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Unveiling sequential late-stage methyltransferase reactions in the meleagrin/oxaline biosynthetic pathway.
Org. Biomol. Chem., 16, 2018
5W7R
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BU of 5w7r by Molmil
Crystal structure of OxaC in complex with SAH and oxaline
Descriptor: (3E,7aR,12aS)-3-[(1H-imidazol-4-yl)methylidene]-6,12-dimethoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1 ',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione, OxaC, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Newmister, S.A, Romminger, S, Schmidt, J.J, Williams, R.M, Smith, J.L, Berlinck, R.G.S, Sherman, D.H.
Deposit date:2017-06-20
Release date:2018-07-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.497 Å)
Cite:Unveiling sequential late-stage methyltransferase reactions in the meleagrin/oxaline biosynthetic pathway.
Org. Biomol. Chem., 16, 2018

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