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2OBO
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BU of 2obo by Molmil
Structure of HEPATITIS C VIRAL NS3 protease domain complexed with NS4A peptide and ketoamide SCH476776
Descriptor: BETA-MERCAPTOETHANOL, HCV NS3 protease, HCV NS4A peptide, ...
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-19
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OBQ
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BU of 2obq by Molmil
Discovery of the HCV NS3/4A Protease Inhibitor SCH503034. Key Steps in Structure-Based Optimization
Descriptor: Hepatitis C virus, ZINC ION
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-19
Release date:2007-07-31
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC0
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BU of 2oc0 by Molmil
Structure of NS3 complexed with a ketoamide inhibitor SCh491762
Descriptor: BETA-MERCAPTOETHANOL, Hepatitis C Virus, Hepatitis C virus, ...
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC7
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BU of 2oc7 by Molmil
Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH571696
Descriptor: BETA-MERCAPTOETHANOL, Hepatitis C Virus, TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIMETHYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE, ...
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC8
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BU of 2oc8 by Molmil
Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH503034
Descriptor: BETA-MERCAPTOETHANOL, Hepatitis C virus, ZINC ION, ...
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R.S, Arasappan, A, Bennett, F, Bogen, S.L, Chen, K, Jao, E, Liu, Y.T, Lovey, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
8BY6
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BU of 8by6 by Molmil
Structure of the human nuclear cap-binding complex bound to NCBP3(560-620) and cap-analogue m7GpppG
Descriptor: 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE, Nuclear cap-binding protein subunit 1, Nuclear cap-binding protein subunit 2, ...
Authors:Dubiez, E, Pellegrini, E, Foucher, A.E, Cusack, S, Kadlec, J.
Deposit date:2022-12-12
Release date:2024-01-24
Last modified:2024-01-31
Method:ELECTRON MICROSCOPY (3.19 Å)
Cite:Structural basis for competitive binding of productive and degradative co-transcriptional effectors to the nuclear cap-binding complex.
Cell Rep, 43, 2024
3I5Z
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BU of 3i5z by Molmil
Crystal structure of ERK2 bound to (S)-N-(2-hydroxy-1-phenylethyl)-4-(5-methyl-2-(phenylamino)pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
Descriptor: Mitogen-activated protein kinase 1, N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide, SULFATE ION
Authors:Jacobs, M.D, Xie, X.
Deposit date:2009-07-06
Release date:2010-01-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-guided design of potent and selective pyrimidylpyrrole inhibitors of extracellular signal-regulated kinase (ERK) using conformational control.
J.Med.Chem., 52, 2009
3JAX
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BU of 3jax by Molmil
Heavy meromyosin from Schistosoma mansoni muscle thick filament by negative stain EM
Descriptor: myosin 2 heavy chain, myosin regulatory light chain, smooth muscle myosin essential light chain
Authors:Sulbaran, G, Alamo, L, Pinto, A, Marquez, G, Mendez, F, Padron, R, Craig, R.
Deposit date:2015-07-03
Release date:2015-10-07
Last modified:2018-07-18
Method:ELECTRON MICROSCOPY (23 Å)
Cite:An invertebrate smooth muscle with striated muscle myosin filaments.
Proc.Natl.Acad.Sci.USA, 112, 2015
1HZ3
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BU of 1hz3 by Molmil
ALZHEIMER'S DISEASE AMYLOID-BETA PEPTIDE (RESIDUES 10-35)
Descriptor: A-BETA AMYLOID
Authors:Zhang, S, Iwata, K, Lachenmann, M.J, Peng, J.W, Li, S, Stimson, E.R, Lu, Y, Felix, A.M, Maggio, J.E, Lee, J.P.
Deposit date:2001-01-23
Release date:2001-01-31
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:The Alzheimer's peptide a beta adopts a collapsed coil structure in water.
J.Struct.Biol., 130, 2000
7XTJ
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BU of 7xtj by Molmil
Crystal structure of E88A mutant of GH3 beta-xylosidase from Aspergillus niger (AnBX)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ...
Authors:Kaenying, W, Kongsaeree, P.T, Tagami, T.
Deposit date:2022-05-17
Release date:2023-03-15
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure and identification of amino acid residues for catalysis and binding of GH3 AnBX beta-xylosidase from Aspergillus niger.
Appl.Microbiol.Biotechnol., 107, 2023
8VSG
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BU of 8vsg by Molmil
SARS-CoV-2 main protease with covalent inhibitor
Descriptor: (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-(1-phenylcyclopropane-1-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide, 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
Authors:Bell, J.A, Bandera, A.M.
Deposit date:2024-01-24
Release date:2024-04-03
Method:X-RAY DIFFRACTION (2.071 Å)
Cite:Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity.
Bioorg.Med.Chem., 103, 2024
1O7I
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BU of 1o7i by Molmil
Crystal structure of a single stranded DNA binding protein
Descriptor: SINGLE STRANDED DNA BINDING PROTEIN, SULFATE ION
Authors:Kerr, I.D, Naismith, J.H.
Deposit date:2002-11-05
Release date:2003-06-25
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Insights into ssDNA recognition by the OB fold from a structural and thermodynamic study of Sulfolobus SSB protein.
EMBO J., 22, 2003
3I4B
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BU of 3i4b by Molmil
Crystal structure of GSK3b in complex with a pyrimidylpyrrole inhibitor
Descriptor: Glycogen synthase kinase-3 beta, N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
Authors:Ter Haar, E.
Deposit date:2009-07-01
Release date:2010-01-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-guided design of potent and selective pyrimidylpyrrole inhibitors of extracellular signal-regulated kinase (ERK) using conformational control.
J.Med.Chem., 52, 2009
3I60
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BU of 3i60 by Molmil
Crystal structure of ERK2 bound to (S)-4-(2-(2-chlorophenylamino)-5-methylpyrimidin-4-yl)-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide
Descriptor: 4-{2-[(2-chlorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Jacobs, M.D, Xie, X.
Deposit date:2009-07-06
Release date:2010-01-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-guided design of potent and selective pyrimidylpyrrole inhibitors of extracellular signal-regulated kinase (ERK) using conformational control.
J.Med.Chem., 52, 2009
2F9V
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BU of 2f9v by Molmil
HCV NS3 protease domain with NS4a peptide and a ketoamide inhibitor with P1 and P2 cyclopropylalannines
Descriptor: (2S,8R,9S,15S)-15-CYCLOHEXYL-9,12-BIS(CYCLOPROPYLMETHYL)-8-HYDROXY-20-METHYL-4,7,11,14,17-PENTAOXO-2-PHENYL-18-OXA-3,6,10,12,13,16-HEXAAZAHENICOSAN-1-OIC ACID, NS3 protease/helicase, ZINC ION, ...
Authors:Bogen, S.L, Ruan, S, Liu, R, Agrawal, S, Pichardo, J, Prongay, A, Baroudy, B, Saksena, A, Girijavallabhan, V, Njoroge, F.G.
Deposit date:2005-12-06
Release date:2007-01-09
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Depeptidization efforts on P3-P2 a-ketoamide inhibitors of HCV NS3-4A serine protease: Effect on HCV replicon activity.
Bioorg.Med.Chem.Lett., 16, 2006
8A7U
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BU of 8a7u by Molmil
PcIDS1_F315D in complex with Mg2+ and GPP
Descriptor: GERANYL DIPHOSPHATE, GLYCEROL, Isoprenyl diphosphate synthase, ...
Authors:Ecker, F, Boland, F, Groll, M.
Deposit date:2022-06-21
Release date:2023-05-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Metal-dependent enzyme symmetry guides the biosynthetic flux of terpene precursors.
Nat.Chem., 15, 2023
1JNK
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BU of 1jnk by Molmil
THE C-JUN N-TERMINAL KINASE (JNK3S) COMPLEXED WITH MGAMP-PNP
Descriptor: C-JUN N-TERMINAL KINASE, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
Authors:Xie, X, Su, M.S.-S.
Deposit date:1998-06-03
Release date:1999-06-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of JNK3: a kinase implicated in neuronal apoptosis.
Structure, 6, 1998
6RMS
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BU of 6rms by Molmil
The Structure of variant D274E of the Mo-insertase domain Cnx1E from Arabidopsis thaliana in complex with AMP
Descriptor: 1,2-ETHANEDIOL, ADENOSINE MONOPHOSPHATE, IMIDAZOLE, ...
Authors:Krausze, J.
Deposit date:2019-05-07
Release date:2020-02-19
Last modified:2024-01-24
Method:SOLUTION SCATTERING (1.74 Å), X-RAY DIFFRACTION
Cite:Insights into the Cnx1E catalyzed MPT-AMP hydrolysis.
Biosci.Rep., 40, 2020
5IXC
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BU of 5ixc by Molmil
Human GIVD cytosolic phospholipase A2 in complex with Methyl gamma-Linolenyl Fluorophosphonate
Descriptor: BARIUM ION, Cytosolic phospholipase A2 delta, methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate
Authors:Wang, H, Klein, M.G.
Deposit date:2016-03-23
Release date:2016-06-08
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structure of Human GIVD Cytosolic Phospholipase A2 Reveals Insights into Substrate Recognition.
J.Mol.Biol., 428, 2016
5IZ5
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BU of 5iz5 by Molmil
Human GIVD cytosolic phospholipase A2
Descriptor: Cytosolic phospholipase A2 delta, SULFATE ION
Authors:Wang, H, Klein, M.G.
Deposit date:2016-03-24
Release date:2016-06-08
Last modified:2016-06-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of Human GIVD Cytosolic Phospholipase A2 Reveals Insights into Substrate Recognition.
J.Mol.Biol., 428, 2016
7YQH
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BU of 7yqh by Molmil
Cryo-EM structure of 8-subunit Smc5/6
Descriptor: DNA repair protein KRE29, E3 SUMO-protein ligase MMS21, Non-structural maintenance of chromosome element 3, ...
Authors:Qian, L, Jun, Z, Xiang, Z, Tong, C, Zhaoning, W, Duo, J, Zhenguo, C, Lanfeng, W.
Deposit date:2022-08-07
Release date:2024-01-31
Last modified:2024-07-03
Method:ELECTRON MICROSCOPY (5.6 Å)
Cite:Cryo-EM structures of Smc5/6 in multiple states reveal its assembly and functional mechanisms.
Nat.Struct.Mol.Biol., 2024
5IZR
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BU of 5izr by Molmil
Human GIVD cytosolic phospholipase A2 in complex with Methyl gamma-Linolenyl Fluorophosphonate inhibitor and Terbium Chloride
Descriptor: Cytosolic phospholipase A2 delta, TERBIUM(III) ION, methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate
Authors:Wang, H, Klein, M.G.
Deposit date:2016-03-25
Release date:2016-06-08
Last modified:2016-06-22
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Structure of Human GIVD Cytosolic Phospholipase A2 Reveals Insights into Substrate Recognition.
J.Mol.Biol., 428, 2016
3DTP
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BU of 3dtp by Molmil
Tarantula heavy meromyosin obtained by flexible docking to Tarantula muscle thick filament Cryo-EM 3D-MAP
Descriptor: Myosin II regulatory light chain, Myosin light polypeptide 6, Myosin-11,Myosin-7
Authors:Alamo, L, Wriggers, W, Pinto, A, Bartoli, F, Salazar, L, Zhao, F.Q, Craig, R, Padron, R.
Deposit date:2008-07-15
Release date:2008-10-07
Last modified:2020-01-29
Method:ELECTRON MICROSCOPY (20 Å)
Cite:Three-Dimensional Reconstruction of Tarantula Myosin Filaments Suggests How Phosphorylation May Regulate Myosin Activity
J.Mol.Biol., 384, 2008
8PMP
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BU of 8pmp by Molmil
Structure of the human nuclear cap-binding complex bound to ARS2[147-871] and m7GTP
Descriptor: 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE, Nuclear cap-binding protein subunit 1, Nuclear cap-binding protein subunit 2, ...
Authors:Dubiez, E, Pellegrini, E, Foucher, A.E, Cusack, S, Kadlec, J.
Deposit date:2023-06-29
Release date:2024-01-17
Method:ELECTRON MICROSCOPY (3.43 Å)
Cite:Structural basis for competitive binding of productive and degradative co-transcriptional effectors to the nuclear cap-binding complex.
Cell Rep, 43, 2024
8PNT
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BU of 8pnt by Molmil
Structure of the human nuclear cap-binding complex bound to PHAX and m7G-capped RNA
Descriptor: 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE, Nuclear cap-binding protein subunit 1, Nuclear cap-binding protein subunit 2, ...
Authors:Dubiez, E, Pellegrini, E, Foucher, A.E, Cusack, S, Kadlec, J.
Deposit date:2023-07-01
Release date:2024-01-17
Method:ELECTRON MICROSCOPY (3.46 Å)
Cite:Structural basis for competitive binding of productive and degradative co-transcriptional effectors to the nuclear cap-binding complex.
Cell Rep, 43, 2024

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