5UJH
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![BU of 5ujh by Molmil](/molmil-images/mine/5ujh) | ov-GRN12-34 | Descriptor: | Granulin | Authors: | Bansal, P, Smout, M, Wilson, D, Caceres, C.C, Dastpeyman, M, Sotillo, J, Seifert, J, Brindley, P, Loukas, A, Daly, N. | Deposit date: | 2017-01-18 | Release date: | 2018-01-24 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Development of a Potent Wound Healing Agent Based on the Liver Fluke Granulin Structural Fold. J. Med. Chem., 60, 2017
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8GNB
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8RQF
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![BU of 8rqf by Molmil](/molmil-images/mine/8rqf) | Cryo-EM structure of human NTCP-Bulevirtide complex | Descriptor: | Fab-specific nanobody, Heavy chain of Fab3, Light chain of Fab3, ... | Authors: | Liu, H, Zakrzewicz, D, Nosol, K, Irobalieva, R.N, Mukherjee, S, Bang-Soerensen, R, Goldmann, N, Kunz, S, Rossi, L, Kossiakoff, A.A, Urban, S, Glebe, D, Geyer, J, Locher, K.P. | Deposit date: | 2024-01-18 | Release date: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.41 Å) | Cite: | Cryo-EM structure of human NTCP-Bulevirtide complex To Be Published
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5N1P
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![BU of 5n1p by Molmil](/molmil-images/mine/5n1p) | Crystal structure of the polysaccharide deacetylase Bc1974 from Bacillus cereus in complex with N-hydroxynaphthalene-1-carboxamide | Descriptor: | 1,2-ETHANEDIOL, Peptidoglycan N-acetylglucosamine deacetylase, SODIUM ION, ... | Authors: | Giastas, P, Andreou, A, Eliopoulos, E.E. | Deposit date: | 2017-02-06 | Release date: | 2018-02-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.448 Å) | Cite: | Structures of the Peptidoglycan N-Acetylglucosamine Deacetylase Bc1974 and Its Complexes with Zinc Metalloenzyme Inhibitors. Biochemistry, 57, 2018
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6I20
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![BU of 6i20 by Molmil](/molmil-images/mine/6i20) | Flavin Analogue Sheds Light on Light-Oxygen-Voltage Domain Mechanism | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, ... | Authors: | Rizkallah, P.J, Kalvaitis, M.E, Allemann, R.K, Mart, R.J, Johnson, L.A. | Deposit date: | 2018-10-31 | Release date: | 2019-05-29 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | A Noncanonical Chromophore Reveals Structural Rearrangements of the Light-Oxygen-Voltage Domain upon Photoactivation. Biochemistry, 58, 2019
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6R2L
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![BU of 6r2l by Molmil](/molmil-images/mine/6r2l) | NYBR1-A2-SLSKILDTV | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-2-microglobulin, ... | Authors: | Rizkallah, P.J, Cole, D.K, Sami, M. | Deposit date: | 2019-03-18 | Release date: | 2020-02-26 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | NYBR1-A2-SLSKILDTV To Be Published
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6R2D
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![BU of 6r2d by Molmil](/molmil-images/mine/6r2d) | Crystal structure of the SucA domain of Mycobacterium smegmatis KGD after soaking with succinylphosphonate phosphonoethyl ester, followed by temperature increase | Descriptor: | (4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanyl-butanoic acid, CALCIUM ION, MAGNESIUM ION, ... | Authors: | Wagner, T, Alzari, P.M, Bellinzoni, M. | Deposit date: | 2019-03-15 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Conformational transitions in the active site of mycobacterial 2-oxoglutarate dehydrogenase upon binding phosphonate analogues of 2-oxoglutarate: From a Michaelis-like complex to ThDP adducts. J.Struct.Biol., 208, 2019
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5N63
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![BU of 5n63 by Molmil](/molmil-images/mine/5n63) | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9c | Descriptor: | Mitogen-activated protein kinase 14, ~{N}4-[(4-fluorophenyl)methyl]-2-phenyl-quinazoline-4,7-diamine | Authors: | Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2017-02-14 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK. PLoS ONE, 12, 2017
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2VEX
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![BU of 2vex by Molmil](/molmil-images/mine/2vex) | CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B IN COMPLEX WITH AN ISOTHIAZOLIDINONE-CONTAINING INHIBITOR | Descriptor: | MAGNESIUM ION, N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[(4R)-4-(2-phenylethyl)-4,5-dihydro-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide, TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 1 | Authors: | Douty, B, Wayland, B, Ala, P.J, Bower, M.J, Pruitt, J, Bostrom, L, Wei, M, Klabe, R, Gonneville, L, Wynn, R, Burn, T.C, Liu, P.C.C, Combs, A.P, Yue, E.W. | Deposit date: | 2007-10-27 | Release date: | 2007-11-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Isothiazolidinone Inhibitors of Ptp1B Containing Imidazoles and Imidazolines Bioorg.Med.Chem.Lett., 18, 2008
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5OAR
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![BU of 5oar by Molmil](/molmil-images/mine/5oar) | Crystal structure of native beta-N-acetylhexosaminidase isolated from Aspergillus oryzae | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL, ... | Authors: | Skerlova, J, Rezacova, P, Brynda, J, Pachl, P, Otwinowski, Z, Vanek, O. | Deposit date: | 2017-06-23 | Release date: | 2017-12-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of native beta-N-acetylhexosaminidase isolated from Aspergillus oryzae sheds light onto its substrate specificity, high stability, and regulation by propeptide. FEBS J., 285, 2018
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6R2B
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![BU of 6r2b by Molmil](/molmil-images/mine/6r2b) | Crystal structure of the SucA domain of Mycobacterium smegmatis KGD after soaking with succinylphosphonate | Descriptor: | (4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-oxidanyl-4-phosphono-butanoic acid, CALCIUM ION, MAGNESIUM ION, ... | Authors: | Wagner, T, Alzari, P.M, Bellinzoni, M. | Deposit date: | 2019-03-15 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Conformational transitions in the active site of mycobacterial 2-oxoglutarate dehydrogenase upon binding phosphonate analogues of 2-oxoglutarate: From a Michaelis-like complex to ThDP adducts. J.Struct.Biol., 208, 2019
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7K8M
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![BU of 7k8m by Molmil](/molmil-images/mine/7k8m) | Structure of the SARS-CoV-2 receptor binding domain in complex with the human neutralizing antibody Fab fragment, C102 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, C102 Fab Heavy Chain, C102 Fab Light Chain, ... | Authors: | Jette, C.A, Barnes, C.O, Bjorkman, P.J. | Deposit date: | 2020-09-27 | Release date: | 2020-10-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | SARS-CoV-2 neutralizing antibody structures inform therapeutic strategies. Nature, 588, 2020
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7K8V
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![BU of 7k8v by Molmil](/molmil-images/mine/7k8v) | Structure of the SARS-CoV-2 S 2P trimer in complex with the human neutralizing antibody Fab fragment, C110 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, C110 Fab Heavy Chain, ... | Authors: | Dam, K.A, Barnes, C.O, Bjorkman, P.J. | Deposit date: | 2020-09-27 | Release date: | 2020-10-21 | Last modified: | 2021-01-13 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | SARS-CoV-2 neutralizing antibody structures inform therapeutic strategies. Nature, 588, 2020
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3TFR
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![BU of 3tfr by Molmil](/molmil-images/mine/3tfr) | Ternary complex structure of DNA polymerase beta with a gapped DNA substrate and a, b dAMP(CF2)PP in the active site | Descriptor: | 2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine, CHLORIDE ION, DNA (5'-D(*CP*CP*GP*AP*CP*TP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), ... | Authors: | Chamberlain, B.T, Batra, V.K, Beard, W.A, Kadina, A.P, Shock, D.D, Kashemirov, B.A, McKenna, C.E, Goodman, M.F, Wilson, S.H. | Deposit date: | 2011-08-16 | Release date: | 2012-03-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Stereospecific Formation of a Ternary Complex of (S)-alpha, beta-Fluoromethylene-dATP with DNA Pol beta. Chembiochem, 13, 2012
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5E5Y
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![BU of 5e5y by Molmil](/molmil-images/mine/5e5y) | Quasi-racemic snakin-1 in P1 before radiation damage | Descriptor: | 1,2-ETHANEDIOL, D- snakin-1, FORMIC ACID, ... | Authors: | Yeung, H, Squire, C.J, Yosaatmadja, Y, Panjikar, S, Baker, E.N, Harris, P.W.R, Brimble, M.A. | Deposit date: | 2015-10-09 | Release date: | 2016-05-18 | Last modified: | 2016-07-20 | Method: | X-RAY DIFFRACTION (1.506 Å) | Cite: | Radiation Damage and Racemic Protein Crystallography Reveal the Unique Structure of the GASA/Snakin Protein Superfamily. Angew.Chem.Int.Ed.Engl., 55, 2016
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6IBV
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![BU of 6ibv by Molmil](/molmil-images/mine/6ibv) | Crystal structure of NDM-1 beta-lactamase in complex with broad spectrum boronic inhibitor cpd 1 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Celenza, G, Venturelli, A, Costi, M.P, Tondi, D, Cendron, L. | Deposit date: | 2018-11-30 | Release date: | 2019-05-15 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors. Acs Med.Chem.Lett., 10, 2019
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6FR4
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![BU of 6fr4 by Molmil](/molmil-images/mine/6fr4) | 003 TCR Study of CDR Loop Flexibility | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, GLYCEROL, ... | Authors: | Rizkallah, P.J, Cole, D.K. | Deposit date: | 2018-02-15 | Release date: | 2018-04-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | In Silicoand Structural Analyses Demonstrate That Intrinsic Protein Motions Guide T Cell Receptor Complementarity Determining Region Loop Flexibility. Front Immunol, 9, 2018
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5EBE
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![BU of 5ebe by Molmil](/molmil-images/mine/5ebe) | Structure of human sphingomyelinase phosphodiesterase like 3A (SMPDL3A) with 5' CMP | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-O-phosphono-beta-D-ribofuranose, ... | Authors: | Lim, S.M, Yeung, K, Tresaugues, L, Teo, H.L, Nordlund, P. | Deposit date: | 2015-10-19 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | The structure and catalytic mechanism of human sphingomyelin phosphodiesterase like 3a - an acid sphingomyelinase homologue with a novel nucleotide hydrolase activity. Febs J., 283, 2016
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4M4R
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![BU of 4m4r by Molmil](/molmil-images/mine/4m4r) | Epha4 ectodomain complex with ephrin a5 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Ephrin type-A receptor 4, ... | Authors: | Xu, K, Tsvetkova-Robev, D, Xu, Y, Goldgur, Y, Chan, Y.-P, Himanen, J.P, Nikolov, D.B. | Deposit date: | 2013-08-07 | Release date: | 2013-10-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.13 Å) | Cite: | Insights into Eph receptor tyrosine kinase activation from crystal structures of the EphA4 ectodomain and its complex with ephrin-A5. Proc.Natl.Acad.Sci.USA, 110, 2013
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7K8O
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![BU of 7k8o by Molmil](/molmil-images/mine/7k8o) | Crystal structure of an anti-SARS-CoV-2 human neutralizing antibody Fab fragment, C002 | Descriptor: | C002 Fab Heavy Chain, C002 Fab Light Chain, GLYCEROL, ... | Authors: | Jette, C.A, Barnes, C.O, Bjorkman, P.J. | Deposit date: | 2020-09-27 | Release date: | 2020-10-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | SARS-CoV-2 neutralizing antibody structures inform therapeutic strategies. Nature, 588, 2020
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6R4L
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![BU of 6r4l by Molmil](/molmil-images/mine/6r4l) | Crystal structure of S. cerevisia Niemann-Pick type C protein NCR1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ERGOSTEROL, NPC intracellular cholesterol transporter 1-related protein 1, ... | Authors: | Winkler, M.B.L, Kidmose, R.T, Pedersen, B.P. | Deposit date: | 2019-03-22 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structural Insight into Eukaryotic Sterol Transport through Niemann-Pick Type C Proteins. Cell, 179, 2019
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8UO9
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![BU of 8uo9 by Molmil](/molmil-images/mine/8uo9) | Structure of synaptic vesicle protein 2A in complex with a nanobody | Descriptor: | (4R)-1-{[(4S)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}-4-(4,4,4-trifluorobutyl)pyrrolidin-2-one, 1,2-DIDECANOYL-SN-GLYCERO-3-[PHOSPHO-L-SERINE], 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Mittal, A, Martin, M.F, Levin, E, Adams, C, Yang, M, Ledecq, M, Horanyi, P.S, Coleman, J.A. | Deposit date: | 2023-10-19 | Release date: | 2024-05-22 | Last modified: | 2024-06-26 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structures of synaptic vesicle protein 2A and 2B bound to anticonvulsants. Nat.Struct.Mol.Biol., 2024
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8RU0
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![BU of 8ru0 by Molmil](/molmil-images/mine/8ru0) | Structure of the undecorated barbed end of F-actin. | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | Authors: | Oosterheert, W, Boiero Sanders, M, Funk, J, Prumbaum, D, Raunser, S, Bieling, P. | Deposit date: | 2024-01-29 | Release date: | 2024-04-10 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (3.08 Å) | Cite: | Molecular mechanism of actin filament elongation by formins. Science, 384, 2024
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7K8W
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![BU of 7k8w by Molmil](/molmil-images/mine/7k8w) | Structure of the SARS-CoV-2 S 2P trimer in complex with the human neutralizing antibody Fab fragment, C119 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, C119 Fab Heavy Chain, ... | Authors: | Sharaf, N.G, Barnes, C.O, Bjorkman, P.J. | Deposit date: | 2020-09-27 | Release date: | 2020-10-21 | Last modified: | 2021-01-13 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | SARS-CoV-2 neutralizing antibody structures inform therapeutic strategies. Nature, 588, 2020
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5N60
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![BU of 5n60 by Molmil](/molmil-images/mine/5n60) | Cryo-EM structure of RNA polymerase I in complex with Rrn3 and Core Factor (Orientation I) | Descriptor: | DNA-directed RNA polymerase I subunit RPA12, DNA-directed RNA polymerase I subunit RPA135, DNA-directed RNA polymerase I subunit RPA14, ... | Authors: | Engel, C, Gubbey, T, Neyer, S, Sainsbury, S, Oberthuer, C, Baejen, C, Bernecky, C, Cramer, P. | Deposit date: | 2017-02-14 | Release date: | 2017-04-05 | Last modified: | 2018-10-03 | Method: | ELECTRON MICROSCOPY (7.7 Å) | Cite: | Structural Basis of RNA Polymerase I Transcription Initiation. Cell, 169, 2017
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