5SYS
| c-Src V281C bound to N-[3-({6-[(1E)-2-cyano-3-(methylamino)-3-oxoprop-1-en-1-yl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide inhibitor | Descriptor: | N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide, Proto-oncogene tyrosine-protein kinase Src | Authors: | Dieter, E.M, Merritt, E.A, Maly, D.J. | Deposit date: | 2016-08-11 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | A combined approach reveals a regulatory mechanism coupling Src's kinase activity, localization, and phosphotransferase-independent functions Mol.Cell, 2019
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5X7E
| Crystal structure of vitamin D hydroxylase cytochrome P450 105A1 (R84A mutant) in complex with 1,25-dihydroxyvitamin D2 | Descriptor: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5,6-dimethyl-6-oxidanyl-hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydr o-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, PROTOPORPHYRIN IX CONTAINING FE, Vitamin D3 dihydroxylase | Authors: | Hayashi, K, Yasuda, K, Shiro, Y, Sugimoto, H, Sakaki, T. | Deposit date: | 2017-02-25 | Release date: | 2017-05-10 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Production of an active form of vitamin D2 by genetically engineered CYP105A1 Biochem. Biophys. Res. Commun., 486, 2017
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2ALV
| X-ray structural analysis of SARS coronavirus 3CL proteinase in complex with designed anti-viral inhibitors | Descriptor: | N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE, Replicase polyprotein 1ab | Authors: | Ghosh, A.K, Xi, K, Ratia, K, Santarsiero, B.D, Fu, W, Harcourt, B.H, Rota, P.A, Baker, S.C, Johnson, M.E, Mesecar, A.D. | Deposit date: | 2005-08-08 | Release date: | 2006-08-08 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design and synthesis of peptidomimetic severe acute respiratory syndrome chymotrypsin-like protease inhibitors. J.Med.Chem., 48, 2005
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5M2F
| Crystal structure of human AKR1B10 complexed with NADP+ and the synthetic retinoid UVI2008 | Descriptor: | 1,2-ETHANEDIOL, 3-bromo-4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid, Aldo-keto reductase family 1 member B10, ... | Authors: | Ruiz, F.X, Cousido-Siah, A, Mitschler, A, Porte, S, Alvarez, S, Dominguez, M, Alvarez, R, de Lera, A.R, Pares, X, Farres, J, Podjarny, A. | Deposit date: | 2016-10-12 | Release date: | 2017-02-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.503 Å) | Cite: | Structural basis for the inhibition of AKR1B10 by the C3 brominated TTNPB derivative UVI2008. Chem. Biol. Interact., 276, 2017
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5MOB
| ABA RECEPTOR FROM TOMATO, SlPYL1 | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, SULFATE ION, SlPYL1_ABA | Authors: | Moreno-Alvero, M, Yunta, C, Gonzalez-Guzman, M, Arbona, V, Granell, A, Martinez-Ripoll, M, Infantes, L, Rodriguez, P.L, Albert, A. | Deposit date: | 2016-12-14 | Release date: | 2017-08-02 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.669 Å) | Cite: | Structure of Ligand-Bound Intermediates of Crop ABA Receptors Highlights PP2C as Necessary ABA Co-receptor. Mol Plant, 10, 2017
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5MRL
| Crystal structure of human monoamine oxidase B (MAO B) in complex with N(Furan2ylmethyl)Nmethylprop2yn1amine (F2MPA) | Descriptor: | (~{E})-~{N}-(furan-2-ylmethyl)-~{N}-methyl-prop-1-en-1-amine, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Binda, C, De Deurwaerdere, P, Corne, R, Leone, C, Valeri, A, Valoti, M, Ramsay, R.R, Fall, Y, Marco-Contelles, J. | Deposit date: | 2016-12-23 | Release date: | 2017-01-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Comparative Analysis of the Neurochemical Profile and MAO Inhibition Properties of N-(Furan-2-ylmethyl)-N-methylprop-2-yn-1-amine. ACS Chem Neurosci, 8, 2017
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5NAJ
| ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-1]-[ProM-1]-OH | Descriptor: | (3~{S},7~{R},10~{R},13~{S})-4-[[(3~{R},7~{S},10~{S},13~{R})-4-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-en-13-yl]carbonyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid, (3~{S},7~{R},10~{R},13~{S})-4-[[(3~{S},7~{R},10~{R},13~{S})-4-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-en-13-yl]carbonyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid, CHLORIDE ION, ... | Authors: | Barone, M, Roske, Y. | Deposit date: | 2017-02-28 | Release date: | 2017-05-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells. Proc.Natl.Acad.Sci.USA, 117, 2020
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3G71
| Co-crystal structure of Bruceantin bound to the large ribosomal subunit | Descriptor: | 23S ribosomal RNA, 50S ribosomal protein L10E, 50S ribosomal protein L10e, ... | Authors: | Gurel, G, Blaha, G, Moore, P.B, Steitz, T.A. | Deposit date: | 2009-02-09 | Release date: | 2009-04-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | U2504 determines the species specificity of the A-site cleft antibiotics: the structures of tiamulin, homoharringtonine, and bruceantin bound to the ribosome. J.Mol.Biol., 389, 2009
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5OR6
| Crystal structures of PYR1/HAB1 in complex with synthetic analogues of Abscisic Acid | Descriptor: | (~{E})-3-(trifluoromethyl)-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]pent-2-en-4-ynoic 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 (2.4 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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6ZZY
| Structure of high-light grown Chlorella ohadii photosystem I | Descriptor: | (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, ... | Authors: | Caspy, I, Nelson, N, Nechushtai, R, Shkolnisky, Y, Neumann, E. | Deposit date: | 2020-08-05 | Release date: | 2021-07-28 | Last modified: | 2021-09-29 | Method: | ELECTRON MICROSCOPY (3.16 Å) | Cite: | Cryo-EM photosystem I structure reveals adaptation mechanisms to extreme high light in Chlorella ohadii. Nat.Plants, 7, 2021
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1MXD
| Structure of a (Ca,Zn)-dependent alpha-amylase from the hyperthermophilic archaeon Pyrococcus woesei | Descriptor: | 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ACETATE ION, CALCIUM ION, ... | Authors: | Linden, A, Mayans, O, Meyer-Klaucke, W, Antranikian, G, Wilmanns, M. | Deposit date: | 2002-10-02 | Release date: | 2003-06-10 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Differential Regulation of a Hyperthermophilic alpha-Amylase with a Novel (Ca,Zn) Two-metal Center by Zinc J.Biol.Chem., 278, 2003
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5CLT
| Crystal structure of human glycogen branching enzyme (GBE1) in complex with acarbose | Descriptor: | 1,4-alpha-glucan-branching enzyme, 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Krojer, T, Froese, D.S, Goubin, S, Strain-Damerell, C, Mahajan, P, Burgess-Brown, N, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Yue, W, Structural Genomics Consortium (SGC) | Deposit date: | 2015-07-16 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Crystal structure of human glycogen branching enzyme (GBE1) in complex with acarbose To be published
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4WMY
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5CSY
| Disproportionating enzyme 1 from Arabidopsis - acarbose soak | Descriptor: | 1,2-ETHANEDIOL, 4-alpha-glucanotransferase DPE1, chloroplastic/amyloplastic, ... | Authors: | O'Neill, E.C, Stevenson, C.E.M, Tantanarat, K, Latousakis, D, Donaldson, M.I, Rejzek, M, Limpaseni, T, Smith, A.M, Field, R.A, Lawson, D.M. | Deposit date: | 2015-07-23 | Release date: | 2015-11-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural Dissection of the Maltodextrin Disproportionation Cycle of the Arabidopsis Plastidial Disproportionating Enzyme 1 (DPE1). J.Biol.Chem., 290, 2015
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7Y7B
| Cryo-EM structure of cryptophyte photosystem I | Descriptor: | (1~{R})-3,5,5-trimethyl-4-[(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-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol, (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol, (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol, ... | Authors: | Zhao, L.S, Li, K, Zhang, Y.Z, Liu, L.N. | Deposit date: | 2022-06-22 | Release date: | 2023-04-12 | Last modified: | 2023-07-12 | Method: | ELECTRON MICROSCOPY (2.66 Å) | Cite: | Structural basis and evolution of the photosystem I-light-harvesting supercomplex of cryptophyte algae. Plant Cell, 35, 2023
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7Y8A
| Cryo-EM structure of cryptophyte photosystem I | Descriptor: | (1~{R})-3,5,5-trimethyl-4-[(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-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol, (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol, (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol, ... | Authors: | Zhao, L.S, Zhang, Y.Z, Liu, L.N, Li, K. | Deposit date: | 2022-06-23 | Release date: | 2023-04-12 | Last modified: | 2023-07-12 | Method: | ELECTRON MICROSCOPY (2.71 Å) | Cite: | Structural basis and evolution of the photosystem I-light-harvesting supercomplex of cryptophyte algae. Plant Cell, 35, 2023
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1PPI
| THE ACTIVE CENTER OF A MAMMALIAN ALPHA-AMYLASE. THE STRUCTURE OF THE COMPLEX OF A PANCREATIC ALPHA-AMYLASE WITH A CARBOHYDRATE INHIBITOR REFINED TO 2.2 ANGSTROMS RESOLUTION | Descriptor: | 4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enopyranose-(1-4)-beta-D-glucopyranose, ALPHA-AMYLASE, CALCIUM ION, ... | Authors: | Qian, M, Haser, R, Payan, F. | Deposit date: | 1994-02-22 | Release date: | 1995-05-24 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The active center of a mammalian alpha-amylase. Structure of the complex of a pancreatic alpha-amylase with a carbohydrate inhibitor refined to 2.2-A resolution. Biochemistry, 33, 1994
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3KNX
| HCV NS3 protease domain with P1-P3 macrocyclic ketoamide inhibitor | Descriptor: | (2R)-2-{(3S,13S,16aS,17aR,17bS)-13-[({(1S)-1-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2,2-dimethylpropyl}carbamoyl)amino]-17,17-dimethyl-1,14-dioxooctadecahydro-2H-cyclopropa[3,4]pyrrolo[1,2-a][1,4]diazacyclohexadecin-3-yl}-2-hydroxy-N-prop-2-en-1-ylethanamide, BETA-MERCAPTOETHANOL, HCV NS3 Protease, ... | Authors: | Venkatraman, S, Velazquez, F, Wu, W, Blackman, M, Chen, K.X, Bogen, S, Nair, L, Tong, X, Chase, R, Hart, A, Agrawal, S, Pichardo, J, Prongay, A, Cheng, K.-C, Girijavallabhan, V, Piwinski, J, Shih, N.-Y, Njoroge, F.G. | Deposit date: | 2009-11-12 | Release date: | 2010-10-27 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery and structure-activity relationship of P1-P3 ketoamide derived macrocyclic inhibitors of hepatitis C virus NS3 protease. J.Med.Chem., 52, 2009
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6PEL
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3KRJ
| cFMS tyrosine kinase in complex with 4-Cyano-1H-imidazole-2-carboxylic acid (2-cyclohex-1-enyl-4-piperidin-4-yl-phenyl)-amide | Descriptor: | 4-cyano-N-(2-cyclohex-1-en-1-yl-4-piperidin-4-ylphenyl)-1H-imidazole-2-carboxamide, ACETATE ION, Macrophage colony-stimulating factor 1 receptor, ... | Authors: | Schubert, C. | Deposit date: | 2009-11-18 | Release date: | 2010-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Optimization of a Potent Class of Arylamide Colony-Stimulating Factor-1 Receptor Inhibitors Leading to Anti-inflammatory Clinical Candidate 4-Cyano-N-[2-(1-cyclohexen-1-yl)-4-[1-[(dimethylamino)acetyl]-4-piperidinyl]phenyl]-1H-imidazole-2-carboxamide (JNJ-28312141). J.Med.Chem., 54, 2011
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6P3A
| Crystal Structure Analysis of TAF1 Bromodomain | Descriptor: | 4-{[(3R)-1-(but-3-en-1-yl)-3-methyl-4-(oxan-4-yl)-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Transcription initiation factor TFIID subunit 1 | Authors: | Seo, H.-S, Dhe-Paganon, S. | Deposit date: | 2019-05-23 | Release date: | 2020-05-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Crystal Structure Analysis of TAF1 Bromodomain To Be Published
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6P26
| Escherichia coli tRNA synthetase in complex with compound 1 | Descriptor: | N-benzyl-2-(cyclohex-1-en-1-yl)ethan-1-amine, Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit | Authors: | Kahne, D, Baidin, V, Owens, T.W. | Deposit date: | 2019-05-21 | Release date: | 2020-11-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.16 Å) | Cite: | Simple Secondary Amines Inhibit Growth of Gram-Negative Bacteria through Highly Selective Binding to Phenylalanyl-tRNA Synthetase. J.Am.Chem.Soc., 143, 2021
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3KSL
| Structure of FPT bound to DATFP-DH-GPP | Descriptor: | (2S,6E)-8-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}-2,6-dimethyloct-6-en-1-yl (2S)-3,3,3-trifluoro-2-hydrazinopropanoate, Farnesyltransferase, CAAX box, ... | Authors: | Hovlid, M.L, Edelstein, R.L, Henry, O, Ochocki, J, DeGraw, A, Lenevich, S, Talbot, T, Young, V, Hruza, A.W, Lopez-Gallego, F, Labello, N.P, Strickland, C.L, Schmidt-Dannert, C, Distefano, M.D. | Deposit date: | 2009-11-23 | Release date: | 2009-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Synthesis, properties, and applications of diazotrifluropropanoyl-containing photoactive analogs of farnesyl diphosphate containing modified linkages for enhanced stability. Chem.Biol.Drug Des., 75, 2010
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6P2R
| Structure of S. cerevisiae protein O-mannosyltransferase Pmt1-Pmt2 complex bound to the sugar donor | Descriptor: | (3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-en-1-yl dihydrogen phosphate, 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Bai, L, Li, H. | Deposit date: | 2019-05-21 | Release date: | 2019-07-10 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structure of the eukaryotic protein O-mannosyltransferase Pmt1-Pmt2 complex. Nat.Struct.Mol.Biol., 26, 2019
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6PC6
| E. coli 50S ribosome bound to compound 47 | Descriptor: | (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione, 23S ribosomal RNA, 50S ribosomal protein L13, ... | Authors: | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | Deposit date: | 2019-06-16 | Release date: | 2020-06-17 | Last modified: | 2020-10-07 | Method: | ELECTRON MICROSCOPY (2.5 Å) | Cite: | Synthetic group A streptogramin antibiotics that overcome Vat resistance. Nature, 586, 2020
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