7M4W
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![BU of 7m4w by Molmil](/molmil-images/mine/7m4w) | A. baumannii Ribosome-Eravacycline complex: Empty 70S | Descriptor: | 16s Ribosomal RNA, 23s ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Morgan, C.E, Yu, E.W. | Deposit date: | 2021-03-22 | Release date: | 2021-05-19 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (2.55 Å) | Cite: | Cryo-EM Determination of Eravacycline-Bound Structures of the Ribosome and the Multidrug Efflux Pump AdeJ of Acinetobacter baumannii. Mbio, 12, 2021
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6RJ8
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![BU of 6rj8 by Molmil](/molmil-images/mine/6rj8) | Structure of the alpha-beta hydrolase CorS from Tabernathe iboga | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, TETRAETHYLENE GLYCOL, ... | Authors: | Farrow, S.C, Caputi, L, Kamileen, M.O, Bussey, K, Stevenson, C.E.M, Mundy, J, Lawson, D.M, O'Connor, S.E. | Deposit date: | 2019-04-26 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Structural basis of cycloaddition in biosynthesis of iboga and aspidosperma alkaloids. Nat.Chem.Biol., 16, 2020
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8GKT
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![BU of 8gkt by Molmil](/molmil-images/mine/8gkt) | Human mitochondrial serine hydroxymethyltransferase (SHMT2) in complex with PLP, glycine and AGF320 inhibitor | Descriptor: | N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], N-{5-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]thiophene-2-carbonyl}-L-glutamic acid, Serine hydroxymethyltransferase, ... | Authors: | Katinas, J.M, Dann III, C.E. | Deposit date: | 2023-03-20 | Release date: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Structural Characterization of 5-Substituted Pyrrolo[3,2- d ]pyrimidine Antifolate Inhibitors in Complex with Human Serine Hydroxymethyl Transferase 2. Biochemistry, 2024
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8GKU
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![BU of 8gku by Molmil](/molmil-images/mine/8gku) | Human mitochondrial serine hydroxymethyltransferase (SHMT2) in complex with PLP, glycine and AGF355 inhibitor | Descriptor: | GLYCINE, N-{4-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]-2-fluorobenzoyl}-D-glutamic acid, PYRIDOXAL-5'-PHOSPHATE, ... | Authors: | Katinas, J.M, Dann III, C.E. | Deposit date: | 2023-03-20 | Release date: | 2024-03-20 | Method: | X-RAY DIFFRACTION (3.06 Å) | Cite: | Structural Characterization of 5-Substituted Pyrrolo[3,2- d ]pyrimidine Antifolate Inhibitors in Complex with Human Serine Hydroxymethyl Transferase 2. Biochemistry, 2024
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8GKW
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![BU of 8gkw by Molmil](/molmil-images/mine/8gkw) | Human mitochondrial serine hydroxymethyltransferase (SHMT2) in complex with PLP, glycine and AGF359 inhibitor | Descriptor: | GLYCINE, N-{4-[3-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]-2-fluorobenzoyl}-L-glutamic acid, PYRIDOXAL-5'-PHOSPHATE, ... | Authors: | Katinas, J.M, Dann III, C.E. | Deposit date: | 2023-03-20 | Release date: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Structural Characterization of 5-Substituted Pyrrolo[3,2- d ]pyrimidine Antifolate Inhibitors in Complex with Human Serine Hydroxymethyl Transferase 2. Biochemistry, 2024
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5NJ5
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![BU of 5nj5 by Molmil](/molmil-images/mine/5nj5) | E. coli Microcin-processing metalloprotease TldD/E with phosphate bound | Descriptor: | 1,2-ETHANEDIOL, Metalloprotease PmbA, Metalloprotease TldD, ... | Authors: | Ghilarov, D, Serebryakova, M, Stevenson, C.E.M, Hearnshaw, S.J, Volkov, D, Maxwell, A, Lawson, D.M, Severinov, K. | Deposit date: | 2017-03-28 | Release date: | 2017-10-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The Origins of Specificity in the Microcin-Processing Protease TldD/E. Structure, 25, 2017
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6S43
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![BU of 6s43 by Molmil](/molmil-images/mine/6s43) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azocan-1-ylsulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-06-26 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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7JSZ
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![BU of 7jsz by Molmil](/molmil-images/mine/7jsz) | |
7K7K
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![BU of 7k7k by Molmil](/molmil-images/mine/7k7k) | |
8FWO
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![BU of 8fwo by Molmil](/molmil-images/mine/8fwo) | Crystal structure of SARS-CoV-2 papain-like protease | Descriptor: | CHLORIDE ION, GLYCEROL, PHOSPHATE ION, ... | Authors: | Bezerra, E.H.S, Soprano, A.S, Tonoli, C.C.C, Prado, P.F.V, da Silva, J.C, Franchini, K.G, Trivella, D.B.B, Benedetti, C.E. | Deposit date: | 2023-01-23 | Release date: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of SARS-CoV-2 papain-like protease To Be Published
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6SOD
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![BU of 6sod by Molmil](/molmil-images/mine/6sod) | Fragment N14056a in complex with MAP kinase p38-alpha | Descriptor: | 1-[[(3~{S})-1,4-dioxaspiro[4.5]decan-3-yl]methyl]piperidine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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8FDZ
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![BU of 8fdz by Molmil](/molmil-images/mine/8fdz) | Human GAR transformylase in complex with GAR substrate and AGF302 inhibitor | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-{5-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluoropyridine-2-carbonyl}-L-glutamic acid, Phosphoribosylglycinamide formyltransferase | Authors: | Wong-Roushar, J, Dann III, C.E. | Deposit date: | 2022-12-05 | Release date: | 2023-05-10 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Multitargeted 6-Substituted Thieno[2,3- d ]pyrimidines as Folate Receptor-Selective Anticancer Agents that Inhibit Cytosolic and Mitochondrial One-Carbon Metabolism. Acs Pharmacol Transl Sci, 6, 2023
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8FE0
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![BU of 8fe0 by Molmil](/molmil-images/mine/8fe0) | Human GAR transformylase in complex with GAR substrate and AGF305 inhibitor | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-{5-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluoropyridine-2-carbonyl}-L-glutamic acid, Phosphoribosylglycinamide formyltransferase | Authors: | Wong-Roushar, J, Dann III, C.E. | Deposit date: | 2022-12-05 | Release date: | 2023-05-10 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Multitargeted 6-Substituted Thieno[2,3- d ]pyrimidines as Folate Receptor-Selective Anticancer Agents that Inhibit Cytosolic and Mitochondrial One-Carbon Metabolism. Acs Pharmacol Transl Sci, 6, 2023
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8FDX
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![BU of 8fdx by Molmil](/molmil-images/mine/8fdx) | AGF271 and GAR in complex with human recombinant GARFTase, ligase, purine biosynthesis, transfers formyl group from 10-formyl tetrahydrofolate to glycinamide ribonucleotide (GAR) to form tetrahydrofolate and formyl GAR | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-{4-[3-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl}-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3 | Authors: | Nyman, M.C, Wong-Roushar, J, Dann III, C.E. | Deposit date: | 2022-12-05 | Release date: | 2023-05-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Multitargeted 6-Substituted Thieno[2,3- d ]pyrimidines as Folate Receptor-Selective Anticancer Agents that Inhibit Cytosolic and Mitochondrial One-Carbon Metabolism. Acs Pharmacol Transl Sci, 6, 2023
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8FID
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![BU of 8fid by Molmil](/molmil-images/mine/8fid) | Crystal Structure of Erwinia tracheiphila CYP114 in complex with ent-kaurenoic acid (Crystal Form 2) | Descriptor: | (8alpha,9beta,10alpha,13alpha)-kaur-16-en-18-oic acid, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Stewart Jr, C.E, Nagel, R. | Deposit date: | 2022-12-16 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Dual factors required for cytochrome-P450-mediated hydrocarbon ring contraction in bacterial gibberellin phytohormone biosynthesis. Proc.Natl.Acad.Sci.USA, 120, 2023
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6SOV
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![BU of 6sov by Molmil](/molmil-images/mine/6sov) | Fragments KCL_615 and KCL_802 in complex with MAP kinase p38-alpha | Descriptor: | (5~{S},7~{R})-3-azanyladamantan-1-ol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-30 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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8FIB
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![BU of 8fib by Molmil](/molmil-images/mine/8fib) | Crystal Structure of Erwinia tracheiphila CYP114 | Descriptor: | Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Stewart Jr, C.E, Nagel, R. | Deposit date: | 2022-12-16 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Dual factors required for cytochrome-P450-mediated hydrocarbon ring contraction in bacterial gibberellin phytohormone biosynthesis. Proc.Natl.Acad.Sci.USA, 120, 2023
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6S7K
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![BU of 6s7k by Molmil](/molmil-images/mine/6s7k) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-(N-methylsulfamoyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-05 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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7K0V
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![BU of 7k0v by Molmil](/molmil-images/mine/7k0v) | Crystal structure of bRaf in complex with inhibitor GNE-0749 | Descriptor: | CHLORIDE ION, N-(3,3-dimethylbutyl)-N'-{2-fluoro-5-[(5-fluoro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-methylphenyl}urea, Non-specific serine/threonine protein kinase | Authors: | Yin, J, Eigenbrot, C.E, Wang, W. | Deposit date: | 2020-09-06 | Release date: | 2021-05-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Targeting KRAS Mutant Cancers via Combination Treatment: Discovery of a 5-Fluoro-4-(3 H )-quinazolinone Aryl Urea pan-RAF Kinase Inhibitor. J.Med.Chem., 64, 2021
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5NJ9
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![BU of 5nj9 by Molmil](/molmil-images/mine/5nj9) | E. coli Microcin-processing metalloprotease TldD/E with DRVY angiotensin fragment bound | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ASP-ARG-VAL-TYR, ... | Authors: | Ghilarov, D, Serebryakova, M, Stevenson, C.E.M, Hearnshaw, S.J, Volkov, D, Maxwell, A, Lawson, D.M, Severinov, K. | Deposit date: | 2017-03-28 | Release date: | 2017-10-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | The Origins of Specificity in the Microcin-Processing Protease TldD/E. Structure, 25, 2017
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5M0T
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![BU of 5m0t by Molmil](/molmil-images/mine/5m0t) | Alpha-ketoglutarate-dependent non-heme iron oxygenase EasH | Descriptor: | 2-OXOGLUTARIC ACID, Alpha-ketoglutarate-dependent non-heme iron oxygenase EasH, FE (II) ION, ... | Authors: | Jakubczyk, D, Caputi, L, Stevenson, C.E.M, Lawson, D.M, O'Connor, S.E. | Deposit date: | 2016-10-05 | Release date: | 2016-12-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural characterization of EasH (Aspergillus japonicus) - an oxidase involved in cycloclavine biosynthesis. Chem. Commun. (Camb.), 52, 2016
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6S6H
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![BU of 6s6h by Molmil](/molmil-images/mine/6s6h) | Crystal structure of the DNA binding domain of the chromosome-partitioning protein ParB complexed to the centromeric parS site | Descriptor: | Chromosome-partitioning protein ParB, DNA (5'-D(*GP*AP*TP*GP*TP*TP*TP*CP*AP*CP*GP*TP*GP*AP*AP*AP*CP*AP*TP*C)-3'), GLYCEROL | Authors: | Jalal, A.S.B, Tran, N.T, Stevenson, C.E.M, Tan, E.X, Lawson, D.M, Le, T.B.K. | Deposit date: | 2019-07-03 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Diversification of DNA-Binding Specificity by Permissive and Specificity-Switching Mutations in the ParB/Noc Protein Family. Cell Rep, 32, 2020
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6S7W
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![BU of 6s7w by Molmil](/molmil-images/mine/6s7w) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(quinolin-4-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-07 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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1ZVW
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![BU of 1zvw by Molmil](/molmil-images/mine/1zvw) | The Crystal Structure of TrpD (Rv2192c) from Mycobacterium tuberculosis in Complex with PRPP and Magnesium | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, Anthranilate phosphoribosyltransferase, BENZAMIDINE, ... | Authors: | Lee, C.E, Lott, J.S, Baker, E.N, Arcus, V.L, Javid-Majd, F, Goodfellow, C, Hung, L.-W, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2005-06-02 | Release date: | 2006-01-17 | Last modified: | 2021-08-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The Crystal Structure of TrpD, a Metabolic Enzyme Essential for Lung Colonization by Mycobacterium tuberculosis, in Complex with its Substrate Phosphoribosylpyrophosphate. J.Mol.Biol., 355, 2006
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6RS4
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![BU of 6rs4 by Molmil](/molmil-images/mine/6rs4) | Structure of tabersonine synthase - an alpha-beta hydrolase from Catharanthus roseus | Descriptor: | 1,2-ETHANEDIOL, Tabersonine synthase | Authors: | Caputi, L, Franke, J, Bussey, K, Farrow, S.C, Curcino Vieira, I.J, Stevenson, C.E.M, Lawson, D.M, O'Connor, S.E. | Deposit date: | 2019-05-21 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structural basis of cycloaddition in biosynthesis of iboga and aspidosperma alkaloids. Nat.Chem.Biol., 16, 2020
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