5F8P
 
 | | A Novel Inhibitor of the Obesity-Related Protein FTO | | Descriptor: | 2-OXOGLUTARIC ACID, 4-chloranyl-6-[(2~{S})-6-chloranyl-2,4,4-trimethyl-7-oxidanyl-3~{H}-chromen-2-yl]benzene-1,3-diol, Alpha-ketoglutarate-dependent dioxygenase FTO, ... | | Authors: | Chai, J, Zhou, B, Liu, W, Han, Z. | | Deposit date: | 2015-12-09 | | Release date: | 2016-12-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of FTO-CHTB
To Be Published
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4L7J
 | | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1) | | Descriptor: | 2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile, ACETATE ION, Beta-secretase 1 | | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H.E, Wang, W, Yu, C, Wu, P, Smith, D, Vigers, G, Dutcher, D, Geck Do, M.K, Hunt, K.W, Siu, M. | | Deposit date: | 2013-06-13 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.651 Å) | | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1)
Tetrahedron Lett., 2013
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4L7H
 | | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1) | | Descriptor: | 2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile, ACETATE ION, Beta-secretase 1, ... | | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H.E, Wang, W, Yu, C, Wu, P, Smith, D, Vigers, G, Dutcher, D, Geck Do, M.K, Hunt, K.W, Siu, M. | | Deposit date: | 2013-06-13 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1)
Tetrahedron Lett., 2013
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4L7G
 | | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE1) | | Descriptor: | (3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE | | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H, Wang, W, Yu, C, Wu, P, Smith, D, Vigers, G, Dutcher, D, Geck Do, M.K, Hunt, K.W, Siu, M. | | Deposit date: | 2013-06-13 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1)
Tetrahedron Lett., 2013
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4LC7
 | | Aminooxazoline inhibitor of BACE-1 | | Descriptor: | (3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine, Beta-Secretase-1, NICKEL (II) ION | | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H.E, Wu, C, Wang, W, Smith, D, Vigers, G.P.A, Dutcher, D, Hunt, K.W, Siu, M. | | Deposit date: | 2013-06-21 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1)
Tetrahedron Lett., 2013
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6JLE
 | | Crystal structure of MORN4/Myo3a complex | | Descriptor: | CITRIC ACID, GLYCEROL, MORN repeat-containing protein 4, ... | | Authors: | Li, J, Liu, H, Raval, M.H, Wan, J, Yengo, C.M, Liu, W, Zhang, M. | | Deposit date: | 2019-03-05 | | Release date: | 2019-07-24 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure of the MORN4/Myo3a Tail Complex Reveals MORN Repeats as Protein Binding Modules.
Structure, 27, 2019
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7YKP
 | | Crystal structure of a novel alpha/beta hydrolase from thermomonospora curvata with glycerol | | Descriptor: | GLYCEROL, Triacylglycerol lipase | | Authors: | Han, X, Jian, G, Bornscheuer, U.T, Wei, R, Liu, W. | | Deposit date: | 2022-07-23 | | Release date: | 2023-07-26 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Crystal structure of a novel alpha/beta hydrolase from thermomonospora curvata with glycerol
To Be Published
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7YKO
 | | Crystal structure of a novel alpha/beta hydrolase mutant from thermomonospora curvata in complex with pentane-1,5-diol | | Descriptor: | Triacylglycerol lipase, pentane-1,5-diol | | Authors: | Han, X, Jian, G, Bornscheuer, U.T, Wei, R, Liu, W. | | Deposit date: | 2022-07-23 | | Release date: | 2023-07-26 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Crystal structure of a novel alpha/beta hydrolase mutant from thermomonospora curvata in complex with pentane-1,5-diol
To Be Published
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7YKQ
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7YXA
 | | XFEL crystal structure of the human sphingosine 1 phosphate receptor 5 in complex with ONO-5430608 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[6-(2-naphthalen-1-ylethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-3-yl]butanoic acid, ... | | Authors: | Lyapina, E, Marin, E, Gusach, A, Orekhov, P, Gerasimov, A, Luginina, A, Vakhrameev, D, Ergasheva, M, Kovaleva, M, Khusainov, G, Khorn, P, Shevtsov, M, Kovalev, K, Okhrimenko, I, Bukhdruker, S, Popov, P, Hu, H, Weierstall, U, Liu, W, Cho, Y, Gushchin, I, Rogachev, A, Bourenkov, G, Park, S, Park, G, Huyn, H.J, Park, J, Gordeliy, V, Borshchevskiy, V, Mishin, A, Cherezov, V. | | Deposit date: | 2022-02-15 | | Release date: | 2022-08-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis for receptor selectivity and inverse agonism in S1P 5 receptors.
Nat Commun, 13, 2022
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6B3W
 | | Structure of Hs/AcPRC2 in complex with 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one | | Descriptor: | 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of zeste 2 polycomb repressive complex 2 subunit,Enhancer of zeste 2 polycomb repressive complex 2 subunit, Polycomb protein EED, ... | | Authors: | Gajiwala, K.S, Brooun, A, Liu, W, Deng, Y, Stewart, A.E. | | Deposit date: | 2017-09-25 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497).
J. Med. Chem., 61, 2018
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7TLL
 | | Structure of SARS-CoV-2 Mpro Omicron P132H in complex with Nirmatrelvir (PF-07321332) | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Greasley, S.E, Ferre, R.A, Plotnikova, O, Liu, W, Stewart, A.E. | | Deposit date: | 2022-01-18 | | Release date: | 2022-01-26 | | Last modified: | 2022-06-15 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Structural basis for the in vitro efficacy of nirmatrelvir against SARS-CoV-2 variants.
J.Biol.Chem., 298, 2022
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4CMO
 | | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 2-((1R)-1-((3-amino-6-(2-methoxypyridin-3-yl)pyrazin-2-yl) oxy)ethyl)-4-fluoro-N-methylbenzamide | | Descriptor: | 2-[(1R)-1-{[3-amino-6-(2-methoxypyridin-3-yl)pyrazin-2-yl]oxy}ethyl]-4-fluoro-N-methylbenzamide, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | | Deposit date: | 2014-01-16 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
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4CMU
 | | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor (10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro- 1H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11)benzoxadiazacyclotetradecin-15(10H)-one | | Descriptor: | (10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | | Deposit date: | 2014-01-17 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
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4CTB
 | | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20- tetrahydro-7,11-(azeno)pyrido(2',1':2,3)imidazo(4,5-h)(2,5,11) benzoxadiazacyclotetradecine-14-carbonitrile | | Descriptor: | (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecine-14-carbonitrile, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | | Deposit date: | 2014-03-12 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
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6IRD
 | | Complex structure of INADL PDZ89 and PLCb4 C-terminal CC-PBM | | Descriptor: | 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase, GOLD ION, InaD-like protein | | Authors: | Ye, F, Li, J, Huang, Y, Liu, W, Zhang, M. | | Deposit date: | 2018-11-12 | | Release date: | 2019-01-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.813 Å) | | Cite: | An unexpected INAD PDZ tandem-mediated plc beta binding in Drosophila photo receptors.
Elife, 7, 2018
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4CTC
 | | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17- dihydro-1H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecin-15(10H)-one | | Descriptor: | (10R)-7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | | Deposit date: | 2014-03-12 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
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6IRE
 | | Complex structure of INAD PDZ45 and NORPA CC-PBM | | Descriptor: | 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase, Inactivation-no-after-potential D protein | | Authors: | Ye, F, Li, J, Deng, X, Liu, W, Zhang, M. | | Deposit date: | 2018-11-12 | | Release date: | 2019-01-23 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | An unexpected INAD PDZ tandem-mediated plc beta binding in Drosophila photo receptors.
Elife, 7, 2018
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6IRC
 | | C-terminal domain of Drosophila phospholipase b NORPA, methylated | | Descriptor: | 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase | | Authors: | Ye, F, Li, J, Huang, Y, Liu, W, Zhang, M. | | Deposit date: | 2018-11-12 | | Release date: | 2019-01-02 | | Last modified: | 2020-10-28 | | Method: | X-RAY DIFFRACTION (3.538 Å) | | Cite: | An unexpected INAD PDZ tandem-mediated plc beta binding in Drosophila photo receptors.
Elife, 7, 2018
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4DJH
 | | Structure of the human kappa opioid receptor in complex with JDTic | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide, CITRIC ACID, ... | | Authors: | Wu, H, Wacker, D, Katritch, V, Mileni, M, Han, G.W, Vardy, E, Liu, W, Thompson, A.A, Huang, X.P, Carroll, F.I, Mascarella, S.W, Westkaemper, R.B, Mosier, P.D, Roth, B.L, Cherezov, V, Stevens, R.C, GPCR Network (GPCR) | | Deposit date: | 2012-02-01 | | Release date: | 2012-03-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | tructure of the human kappa-opioid receptor in complex with JDTic
Nature, 485, 2012
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5Y1Z
 | | Crystal structure of ZMYND8 PHD-BROMO-PWWP tandem in complex with Drebrin ADF-H domain | | Descriptor: | Drebrin, GLYCEROL, Protein kinase C-binding protein 1, ... | | Authors: | Yao, N, Li, J, Liu, H, Wan, J, Liu, W, Zhang, M. | | Deposit date: | 2017-07-22 | | Release date: | 2017-10-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.676 Å) | | Cite: | The Structure of the ZMYND8/Drebrin Complex Suggests a Cytoplasmic Sequestering Mechanism of ZMYND8 by Drebrin
Structure, 25, 2017
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4CLJ
 | | Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile). | | Descriptor: | (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | | Deposit date: | 2014-01-14 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
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8WAP
 | | Structure of transcribing complex 6 (TC6), the initially transcribing complex with Pol II positioned 6nt downstream of TSS. | | Descriptor: | Alpha-amanitin, CDK-activating kinase assembly factor MAT1, DNA-directed RNA polymerase II subunit E, ... | | Authors: | Chen, X, Liu, W, Wang, Q, Wang, X, Ren, Y, Qu, X, Li, W, Xu, Y. | | Deposit date: | 2023-09-08 | | Release date: | 2023-12-06 | | Last modified: | 2024-01-03 | | Method: | ELECTRON MICROSCOPY (5.85 Å) | | Cite: | Structural visualization of transcription initiation in action.
Science, 382, 2023
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8WAS
 | | Structure of transcribing complex 9 (TC9), the initially transcribing complex with Pol II positioned 9nt downstream of TSS. | | Descriptor: | Alpha-amanitin, CDK-activating kinase assembly factor MAT1, DNA-directed RNA polymerase II subunit E, ... | | Authors: | Chen, X, Liu, W, Wang, Q, Wang, X, Ren, Y, Qu, X, Li, W, Xu, Y. | | Deposit date: | 2023-09-08 | | Release date: | 2023-12-06 | | Last modified: | 2024-01-03 | | Method: | ELECTRON MICROSCOPY (6.13 Å) | | Cite: | Structural visualization of transcription initiation in action.
Science, 382, 2023
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8WAV
 | | De novo transcribing complex 12 (TC12), the early elongation complex with Pol II positioned 12nt downstream of TSS | | Descriptor: | Alpha-amanitin, DNA-directed RNA polymerase II subunit E, DNA-directed RNA polymerase II subunit F, ... | | Authors: | Chen, X, Liu, W, Wang, Q, Wang, X, Ren, Y, Qu, X, Li, W, Xu, Y. | | Deposit date: | 2023-09-08 | | Release date: | 2023-12-06 | | Last modified: | 2024-01-03 | | Method: | ELECTRON MICROSCOPY (2.72 Å) | | Cite: | Structural visualization of transcription initiation in action.
Science, 382, 2023
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