1DZN
| Asp170Ser mutant of vanillyl-alcohol oxidase | Descriptor: | 2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol, FLAVIN-ADENINE DINUCLEOTIDE, VANILLYL-ALCOHOL OXIDASE | Authors: | Van Den heuvel, R.H.H, Fraaije, M.W, Van Berkel, W.J.H, Mattevi, A. | Deposit date: | 2000-03-05 | Release date: | 2000-03-07 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Asp170 is Crucial for the Redox Properties of Vanillyl-Alcohol Oxidase J.Biol.Chem., 275, 2000
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5WIS
| Crystal structure of the Thermus thermophilus 70S ribosome in complex with methymycin and bound to mRNA and A-, P- and E-site tRNAs at 2.7A resolution | 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, 16S Ribosomal RNA, 23S ribosomal RNA, ... | Authors: | Almutairi, M.M, Svetlov, M.S, Hansen, D.A, Khabibullina, N.F, Klepacki, D, Kang, H.Y, Sherman, D.H, Vazquez-Laslop, N, Polikanov, Y.S, Mankin, A.S. | Deposit date: | 2017-07-20 | Release date: | 2018-02-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.703 Å) | Cite: | Co-produced natural ketolides methymycin and pikromycin inhibit bacterial growth by preventing synthesis of a limited number of proteins. Nucleic Acids Res., 45, 2017
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5WIT
| Crystal structure of the Thermus thermophilus 70S ribosome in complex with pikromycin and bound to mRNA and A-, P- and E-site tRNAs at 2.6A resolution | Descriptor: | (3R,5R,6S,7S,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside, 16S Ribosomal RNA, 23S Ribosomal RNA, ... | Authors: | Almutairi, M.M, Svetlov, M.S, Hansen, D.A, Khabibullina, N.F, Klepacki, D, Kang, H.Y, Sherman, D.H, Vazquez-Laslop, N, Polikanov, Y.S, Mankin, A.S. | Deposit date: | 2017-07-20 | Release date: | 2018-02-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Co-produced natural ketolides methymycin and pikromycin inhibit bacterial growth by preventing synthesis of a limited number of proteins. Nucleic Acids Res., 45, 2017
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8J5K
| Structural insights into photosystem II supercomplex and trimeric FCP antennae of a centric diatom Cyclotella meneghiniana | Descriptor: | (1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]cyclohex-3-en-1-ol, (3S,3'R,5R,6S,7cis)-7',8'-didehydro-5,6-dihydro-5,6-epoxy-beta,beta-carotene-3,3'-diol, (3S,3'S,5R,5'R,6S,6'R,8'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'- yl acetate, ... | Authors: | Shen, L.L, Li, Z.H, Shen, J.R, Wang, W.D. | Deposit date: | 2023-04-23 | Release date: | 2023-12-20 | Method: | ELECTRON MICROSCOPY (2.93 Å) | Cite: | Structural insights into photosystem II supercomplex and trimeric FCP antennae of a centric diatom Cyclotella meneghiniana. Nat Commun, 14, 2023
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5N7O
| EthR2 in complex with SMARt-420 compound | Descriptor: | 4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butan-1-one, Probable transcriptional regulatory protein | Authors: | Wohlkonig, A, Wintjens, R. | Deposit date: | 2017-02-21 | Release date: | 2017-04-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural analysis of the interaction between spiroisoxazoline SMARt-420 and the Mycobacterium tuberculosis repressor EthR2. Biochem. Biophys. Res. Commun., 487, 2017
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5NG1
| TUBULIN-MTC-zampanolide complex | Descriptor: | (2Z,4E)-N-[(S)-[(1S,2E,5S,8E,10Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10-trien-5-yl](hydroxy)methyl]hexa-2,4-dienamide, (2~{Z},4~{E})-~{N}-[(~{S})-oxidanyl-[(1~{S},2~{E},5~{S},11~{R},17~{S},19~{R})-3,11,19-trimethyl-7,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicos-2-en-5-yl]methyl]hexa-2,4-dienamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | Authors: | Field, J.J, Pera, B, Estevez Gallego, J, Calvo, E, Rodriguez-Salarichs, J, Saez-Calvo, G, Zuwerra, D, Jordi, M, Prota, A.E, Menchon, G, Miller, J.H, Altmann, K.-H, Diaz, J.F. | Deposit date: | 2017-03-16 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Zampanolide Binding to Tubulin Indicates Cross-Talk of Taxane Site with Colchicine and Nucleotide Sites. J. Nat. Prod., 81, 2018
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5NTI
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5NTN
| Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds | Descriptor: | (5R,10S,13R,14R,17R)-17-((R,E)-7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7(4H)-dione, Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1 | Authors: | Kallen, J. | Deposit date: | 2017-04-28 | Release date: | 2017-06-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural States of ROR gamma t: X-ray Elucidation of Molecular Mechanisms and Binding Interactions for Natural and Synthetic Compounds. ChemMedChem, 12, 2017
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5OHK
| Crystal structure of USP30 in covalent complex with ubiquitin propargylamide (high resolution) | Descriptor: | Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 30,Ubiquitin carboxyl-terminal hydrolase 30,Ubiquitin carboxyl-terminal hydrolase 30, ZINC ION, ... | Authors: | Gersch, M, Komander, D. | Deposit date: | 2017-07-17 | Release date: | 2017-09-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Mechanism and regulation of the Lys6-selective deubiquitinase USP30. Nat. Struct. Mol. Biol., 24, 2017
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5OWD
| Vitamin D receptor complex | Descriptor: | (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Rochel, N, Li, W. | Deposit date: | 2017-08-31 | Release date: | 2018-02-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.151 Å) | Cite: | Investigation of 20S-hydroxyvitamin D3 analogs and their 1 alpha-OH derivatives as potent vitamin D receptor agonists with anti-inflammatory activities. Sci Rep, 8, 2018
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8HW1
| Far-red light-harvesting complex of Antarctic alga Prasiola crispa | Descriptor: | (1S)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-18-[(1R,4S)-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, CHLOROPHYLL A, ... | Authors: | Kosugi, M, Kawasaki, M, Shibata, Y, Moriya, T, Adachi, N, Senda, T. | Deposit date: | 2022-12-28 | Release date: | 2023-01-18 | Last modified: | 2023-03-01 | Method: | ELECTRON MICROSCOPY (3.13 Å) | Cite: | Uphill energy transfer mechanism for photosynthesis in an Antarctic alga. Nat Commun, 14, 2023
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5OR2
| Crystal structures of PYR1/HAB1 in complex with synthetic analogues of Abscisic Acid | Descriptor: | (2~{Z},4~{E})-3-cyclopropyl-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4-dienoic acid, Abscisic acid receptor PYR1, MANGANESE (II) ION, ... | Authors: | Freigang, J. | Deposit date: | 2017-08-15 | Release date: | 2018-06-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Insights into the in Vitro and in Vivo SAR of Abscisic Acid - Exploring Unprecedented Variations of the Side Chain via Cross-Coupling-Mediated Syntheses Eur.J.Org.Chem., 2018
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5P9I
| BTK1 SOAKED WITH IBRUTINIB-Rev | Descriptor: | 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Gardberg, A.S. | Deposit date: | 2016-09-20 | Release date: | 2017-05-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling. Mol. Pharmacol., 91, 2017
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5QD4
| Crystal structure of BACE complex with BMC023 | Descriptor: | Beta-secretase 1, {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.112 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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4M7V
| Dihydrofolate reductase from Enterococcus faecalis complexed with NADP(H)and RAB-propyl | Descriptor: | 5-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalazin-2(1H)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamine, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Bourne, C.R. | Deposit date: | 2013-08-12 | Release date: | 2014-03-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The Structure and Competitive Substrate Inhibition of Dihydrofolate Reductase from Enterococcus faecalis Reveal Restrictions to Cofactor Docking. Biochemistry, 53, 2014
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5RG2
| PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00025058 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-18 | Release date: | 2020-04-15 | Last modified: | 2021-02-24 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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7YMI
| PSII-Pcb Dimer of Acaryochloris Marina | Descriptor: | (1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol, (6'R,11cis,11'cis,13cis,15cis)-4',5'-didehydro-5',6'-dihydro-beta,beta-carotene, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, ... | Authors: | Shen, L.L, Gao, Y.Z, Wang, W.D, Zhang, X, Shen, J.R, Wang, P.Y, Han, G.Y. | Deposit date: | 2022-07-28 | Release date: | 2023-08-16 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structure of a large photosystem II supercomplex from Acaryochloris marina. To Be Published
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7ZVR
| Crystal structure of the carotenoid-binding protein domain from silkworm Bombyx mori (BmCBP) complexed with zeaxanthin | Descriptor: | (1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol, Carotenoid-binding protein | Authors: | Sluchanko, N.N, Boyko, K.M, Varfolomeeva, L.A, Slonimskiy, Y.B, Egorkin, N.A, Maksimov, E.G, Popov, V.O. | Deposit date: | 2022-05-17 | Release date: | 2022-10-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis for the carotenoid binding and transport function of a START domain. Structure, 30, 2022
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8AM5
| RCII/PSI complex, class 3 | Descriptor: | (1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol, (3'R)-3'-hydroxy-beta,beta-caroten-4-one, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | Authors: | Zhao, Z, Vercellino, I, Knoppova, J, Sobotka, R, Murray, J.W, Nixon, P.J, Sazanov, L.A, Komenda, J. | Deposit date: | 2022-08-02 | Release date: | 2023-08-16 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | The Ycf48 accessory factor occupies the site of the oxygen-evolving manganese cluster during photosystem II biogenesis. Nat Commun, 14, 2023
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8ASP
| RCII/PSI complex, focused refinement of PSI | Descriptor: | (1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol, (3'R)-3'-hydroxy-beta,beta-caroten-4-one, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | Authors: | Zhao, Z, Vercellino, I, Knoppova, J, Sobotka, R, Murray, J.W, Nixon, P.J, Sazanov, L.A, Komenda, J. | Deposit date: | 2022-08-20 | Release date: | 2023-08-16 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | The Ycf48 accessory factor occupies the site of the oxygen-evolving manganese cluster during photosystem II biogenesis. Nat Commun, 14, 2023
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8ASL
| RCII/PSI complex, class 2 | Descriptor: | (1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol, (3'R)-3'-hydroxy-beta,beta-caroten-4-one, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | Authors: | Zhao, Z, Vercellino, I, Knoppova, J, Sobotka, R, Murray, J.W, Nixon, P.J, Sazanov, L.A, Komenda, J. | Deposit date: | 2022-08-19 | Release date: | 2023-08-16 | Method: | ELECTRON MICROSCOPY (3.15 Å) | Cite: | The Ycf48 accessory factor occupies the site of the oxygen-evolving manganese cluster during photosystem II biogenesis. Nat Commun, 14, 2023
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7LI5
| Crystal Structure Analysis of human TEAD1 | Descriptor: | 1-[(3R,4R)-3-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]-4-{[4-(trifluoromethyl)phenyl]methoxy}pyrrolidin-1-yl]prop-2-en-1-one, SULFATE ION, Transcriptional enhancer factor TEF-1 | Authors: | Seo, H.-S, Dhe-Paganon, S. | Deposit date: | 2021-01-26 | Release date: | 2022-02-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Crystal Structure Analysis of human TEAD1 To Be Published
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4U53
| Crystal structure of Deoxynivalenol bound to the yeast 80S ribosome | Descriptor: | (3beta,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one, 18S ribosomal RNA, 25S ribosomal RNA, ... | Authors: | Garreau de Loubresse, N, Prokhorova, I, Yusupova, G, Yusupov, M. | Deposit date: | 2014-07-24 | Release date: | 2014-10-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structural basis for the inhibition of the eukaryotic ribosome. Nature, 513, 2014
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4U4R
| Crystal structure of Lactimidomycin bound to the yeast 80S ribosome | Descriptor: | 18S ribosomal RNA, 25S ribosomal RNA, 4-{(2R,5S,6E)-2-hydroxy-5-methyl-7-[(2R,3S,4E,6Z,10E)-3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl]-4-oxooct-6-en-1-yl}piperidine-2,6-dione, ... | Authors: | Garreau de Loubresse, N, Prokhorova, I, Yusupova, G, Yusupov, M. | Deposit date: | 2014-07-24 | Release date: | 2014-10-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.801 Å) | Cite: | Structural basis for the inhibition of the eukaryotic ribosome. Nature, 513, 2014
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2IVF
| Ethylbenzene dehydrogenase from Aromatoleum aromaticum | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, ACETATE ION, ... | Authors: | Kloer, D.P, Hagel, C, Heider, J, Schulz, G.E. | Deposit date: | 2006-06-13 | Release date: | 2006-09-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Crystal Structure of Ethylbenzene Dehydrogenase from Aromatoleum Aromaticum Structure, 14, 2006
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