6NKI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6nki by Molmil](/molmil-images/mine/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
|
|
6NKH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6nkh by Molmil](/molmil-images/mine/6nkh) | |
6VYA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vya by Molmil](/molmil-images/mine/6vya) | Crystal structure of NotF in complex with brevianamide F and DMSPP | Descriptor: | (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, DIMETHYLALLYL S-THIOLODIPHOSPHATE, Deoxybrevianamide E synthase notF | Authors: | Dan, Q, Smith, J.L. | Deposit date: | 2020-02-25 | Release date: | 2021-02-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Data Science-Driven Analysis of Substrate-Permissive Diketopiperazine Reverse Prenyltransferase NotF: Applications in Protein Engineering and Cascade Biocatalytic Synthesis of (-)-Eurotiumin A. J.Am.Chem.Soc., 144, 2022
|
|
6VY9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vy9 by Molmil](/molmil-images/mine/6vy9) | Crystal structure of NotF prenyltransferase | Descriptor: | Deoxybrevianamide E synthase notF | Authors: | Dan, Q, Smith, J.L. | Deposit date: | 2020-02-25 | Release date: | 2021-02-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.19 Å) | Cite: | Data Science-Driven Analysis of Substrate-Permissive Diketopiperazine Reverse Prenyltransferase NotF: Applications in Protein Engineering and Cascade Biocatalytic Synthesis of (-)-Eurotiumin A. J.Am.Chem.Soc., 144, 2022
|
|
6NKK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6nkk by Molmil](/molmil-images/mine/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
|
|
6NKM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6nkm by Molmil](/molmil-images/mine/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
|
|
5WGT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5wgt by Molmil](/molmil-images/mine/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
|
|
6ECW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ecw by Molmil](/molmil-images/mine/6ecw) | StiD O-MT residues 956-1266 | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, StiD protein | Authors: | Skiba, M.A, Bivins, M.M, Smith, J.L. | Deposit date: | 2018-08-08 | Release date: | 2018-12-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural Basis of Polyketide Synthase O-Methylation. ACS Chem. Biol., 13, 2018
|
|
6ECX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ecx by Molmil](/molmil-images/mine/6ecx) | StiE O-MT residues 942-1257 | Descriptor: | GLYCEROL, S-ADENOSYLMETHIONINE, StiE protein | Authors: | Skiba, M.A, Bivins, M.B, Smith, J.L. | Deposit date: | 2018-08-08 | Release date: | 2018-12-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Basis of Polyketide Synthase O-Methylation. ACS Chem. Biol., 13, 2018
|
|
6MFD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mfd by Molmil](/molmil-images/mine/6mfd) | GphF GNAT-like decarboxylase in complex with isobutyryl-CoA | Descriptor: | ACETATE ION, GLYCEROL, GphF, ... | Authors: | Skiba, M.A, Tran, C.L, Smith, J.L. | Deposit date: | 2018-09-10 | Release date: | 2019-09-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.794 Å) | Cite: | Repurposing the GNAT Fold in the Initiation of Polyketide Biosynthesis. Structure, 28, 2020
|
|
6MFC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mfc by Molmil](/molmil-images/mine/6mfc) | GphF GNAT-like decarboxylase | Descriptor: | GLYCEROL, GphF, PENTAETHYLENE GLYCOL | Authors: | Skiba, M.A, Tran, C.L, Smith, J.L. | Deposit date: | 2018-09-10 | Release date: | 2019-09-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.589 Å) | Cite: | Repurposing the GNAT Fold in the Initiation of Polyketide Biosynthesis. Structure, 28, 2020
|
|
8FBC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fbc by Molmil](/molmil-images/mine/8fbc) | Crystal structure of P450T2 | Descriptor: | Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Pereira, J.H, Huang, J, Keasling, J, Adams, P.D. | Deposit date: | 2022-11-29 | Release date: | 2023-05-10 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Complete integration of carbene-transfer chemistry into biosynthesis. Nature, 617, 2023
|
|
6ECV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ecv by Molmil](/molmil-images/mine/6ecv) | StiD O-MT residues 976-1266 | Descriptor: | CHLORIDE ION, S-ADENOSYL-L-HOMOCYSTEINE, StiD protein | Authors: | Skiba, M.A, Bivins, M.M, Smith, J.L. | Deposit date: | 2018-08-08 | Release date: | 2018-12-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.798 Å) | Cite: | Structural Basis of Polyketide Synthase O-Methylation. ACS Chem. Biol., 13, 2018
|
|
6ECT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ect by Molmil](/molmil-images/mine/6ect) | StiE O-MT residues 961-1257 | Descriptor: | S-ADENOSYLMETHIONINE, StiE protein | Authors: | Skiba, M.A, Bivins, M.M, Smith, J.L. | Deposit date: | 2018-08-08 | Release date: | 2018-12-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Structural Basis of Polyketide Synthase O-Methylation. ACS Chem. Biol., 13, 2018
|
|
6ECU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ecu by Molmil](/molmil-images/mine/6ecu) | |
5WGW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5wgw by Molmil](/molmil-images/mine/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
|
|
5WGS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5wgs by Molmil](/molmil-images/mine/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
|
|
5WGX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5wgx by Molmil](/molmil-images/mine/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
|
|
5WGR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5wgr by Molmil](/molmil-images/mine/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
|
|
5WGZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5wgz by Molmil](/molmil-images/mine/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
|
|
5WGV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5wgv by Molmil](/molmil-images/mine/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
|
|
5WGU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5wgu by Molmil](/molmil-images/mine/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
|
|
5WGY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5wgy by Molmil](/molmil-images/mine/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
|
|
6C9S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c9s by Molmil](/molmil-images/mine/6c9s) | Mycobacterium tuberculosis adenosine kinase bound to (2R,3R,4S,5R)-2-(6-([1,1'-biphenyl]-4-ylethynyl)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol | Descriptor: | 6-[([1,1'-biphenyl]-4-yl)ethynyl]-9-beta-D-ribofuranosyl-9H-purine, Adenosine kinase, SODIUM ION, ... | Authors: | Crespo, R.A, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2018-01-28 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Structure-Guided Drug Design of 6-Substituted Adenosine Analogues as Potent Inhibitors of Mycobacterium tuberculosis Adenosine Kinase. J.Med.Chem., 62, 2019
|
|
6C9V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c9v by Molmil](/molmil-images/mine/6c9v) | Mycobacterium tuberculosis adenosine kinase bound to (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl)tetrahydrofuran-3,4-diol | Descriptor: | (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl]tetrahydrofuran-3,4-diol, Adenosine kinase, GLYCEROL, ... | Authors: | Crespo, R.A, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2018-01-28 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Guided Drug Design of 6-Substituted Adenosine Analogues as Potent Inhibitors of Mycobacterium tuberculosis Adenosine Kinase. J.Med.Chem., 62, 2019
|
|