8CK3
 
 | | STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (S)-1-(3,5-Difluoro-phenyl)-5,5-difluoro-3-methanesulfonyl-5,6-dihydro-4H-cyclopenta[c]thiophen-4-ol | | Descriptor: | (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, DIMETHYL SULFOXIDE, ... | | Authors: | Musil, D, Lehmannn, M, Diehl, L. | | Deposit date: | 2023-02-14 | | Release date: | 2023-07-19 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.707 Å) | | Cite: | Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors.
J.Med.Chem., 66, 2023
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3K20
 | | X-ray structure of oxidoreductase from corynebacterium diphtheriae,hexagonal crystal form. northeast structural genomics consortium target cdr100d | | Descriptor: | SULFATE ION, oxidoreductase | | Authors: | Kuzin, A, Lew, S, Sahdev, S, Xiao, R, Ciccosanti, C, Wang, H, Everett, J.K, Nair, R, Acton, T.B, Rost, B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2009-09-29 | | Release date: | 2009-10-20 | | Last modified: | 2019-07-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Northeast Structural Genomics Consortium Target CdR100D
To be Published
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6FJL
 | | Structure of IbpS from Dickeya dadantii | | Descriptor: | ABC-type Fe3+ transport system, periplasmic component, ACETATE ION, ... | | Authors: | Gueguen-Chaignon, V, Condemine, G, Terradot, L. | | Deposit date: | 2018-01-22 | | Release date: | 2019-02-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.70000041 Å) | | Cite: | A secreted metal-binding protein protects necrotrophic phytopathogens from reactive oxygen species.
Nat Commun, 10, 2019
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3K6F
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3K72
 | | Structure of integrin alphaX beta2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Xie, C, Zhu, J, Chen, X, Mi, L, Nishida, N, Springer, T.A. | | Deposit date: | 2009-10-11 | | Release date: | 2010-01-12 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Structure of an integrin with an alphaI domain, complement receptor type 4.
Embo J., 29, 2010
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3K6S
 | | Structure of integrin alphaXbeta2 ectodomain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Xie, C, Zhu, J, Chen, X, Mi, L, Nishida, N, Springer, T.A. | | Deposit date: | 2009-10-09 | | Release date: | 2010-01-12 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structure of an integrin with an alphaI domain, complement receptor type 4.
Embo J., 29, 2010
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3J1F
 | | Cryo-EM structure of 9-fold symmetric rATcpn-beta in ATP-binding state | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Chaperonin beta subunit, MAGNESIUM ION | | Authors: | Zhang, K, Wang, L, Liu, Y.X, Wang, X, Gao, B, Hu, Z.J, Ji, G, Chan, K.Y, Schulten, K, Dong, Z.Y, Sun, F. | | Deposit date: | 2012-02-06 | | Release date: | 2013-08-07 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (6.2 Å) | | Cite: | Flexible interwoven termini determine the thermal stability of thermosomes.
Protein Cell, 4, 2013
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3K8Z
 | | Crystal Structure of Gudb1 a decryptified secondary glutamate dehydrogenase from B. subtilis | | Descriptor: | NAD-specific glutamate dehydrogenase | | Authors: | Gunka, K, Newman, J.A, Commichau, F.M, Herzberg, C, Rodrigues, C, Hewitt, L, Lewis, R.J, Stulke, J. | | Deposit date: | 2009-10-15 | | Release date: | 2010-06-02 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Functional dissection of a trigger enzyme: mutations of the bacillus subtilis glutamate dehydrogenase RocG that affect differentially its catalytic activity and regulatory properties
J.Mol.Biol., 400, 2010
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3K9U
 | | Crystal structure of paia acetyltransferase (ta0374) from thermoplasma acidophilum | | Descriptor: | ACETYL COENZYME *A, BROMIDE ION, CHLORIDE ION, ... | | Authors: | Filippova, E.V, Minasov, G, Shuvalova, L, Kiryukhina, O, Joachimiak, A, Anderson, W.F, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2009-10-16 | | Release date: | 2009-11-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of the novel PaiA N-acetyltransferase from Thermoplasma acidophilum involved in the negative control of sporulation and degradative enzyme production.
Proteins, 79, 2011
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3J2V
 | | CryoEM structure of HBV core | | Descriptor: | PreC/core protein | | Authors: | Yu, X, Jin, L, Jih, J, Shih, C, Zhou, Z.H. | | Deposit date: | 2013-01-11 | | Release date: | 2013-10-02 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | 3.5 angstrom cryoEM Structure of Hepatitis B Virus Core Assembled from Full-Length Core Protein.
Plos One, 8, 2013
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3JRK
 | | A putative tagatose 1,6-diphosphate aldolase from Streptococcus pyogenes | | Descriptor: | GLYCEROL, Tagatose 1,6-diphosphate aldolase 2 | | Authors: | Fan, Y, Volkart, L, Clancy, S, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2009-09-08 | | Release date: | 2009-09-22 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | The crystal structure of a putative tagatose 1,6-diphosphate aldolase from Streptococcus pyogenes
To be Published
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3JUL
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3JW4
 | | The structure of a putative MarR family transcriptional regulator from Clostridium acetobutylicum | | Descriptor: | GLYCEROL, IMIDAZOLE, POTASSIUM ION, ... | | Authors: | Cuff, M.E, Bigelow, L, Moy, S, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2009-09-17 | | Release date: | 2009-12-22 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The structure of a putative MarR family transcriptional regulator from Clostridium acetobutylicum
TO BE PUBLISHED
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6FC9
 | | The 1,8-bis(aminomethyl)anthracene and Quadruplex-duplex junction complex | | Descriptor: | DNA (27-MER), [8-(azaniumylmethyl)anthracen-1-yl]methylazanium | | Authors: | Santana, A, Serrano, I, Montalvillo-Jimenez, L, Corzana, F, Bastida, A, Jimenez-Barbero, J, Gonzalez, C, Asensio, J.L. | | Deposit date: | 2017-12-20 | | Release date: | 2019-04-10 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | De Novo Design of Selective Quadruplex-Duplex Junction Ligands and Structural Characterisation of Their Binding Mode: Targeting the G4 Hot-Spot.
Chemistry, 2020
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4UWK
 | | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | | Descriptor: | (2S)-1-[(5-chloro-2-thienyl)methyl]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidin-6-one, GLYCEROL, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, ... | | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | | Deposit date: | 2014-08-12 | | Release date: | 2014-11-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
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4UWH
 | | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | | Descriptor: | (8S)-9-[(2R)-2-hydroxy-2-phenylethyl]-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SODIUM ION | | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | | Deposit date: | 2014-08-12 | | Release date: | 2014-11-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
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4UWL
 | | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | | Descriptor: | (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SULFATE ION | | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | | Deposit date: | 2014-08-12 | | Release date: | 2014-11-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
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7B4R
 | | Structure of the 4'-phosphopantetheinyl transferase PptAb from Mycobacterium abscessus in complex with Coenzyme A and N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea | | Descriptor: | COENZYME A, MANGANESE (II) ION, N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea, ... | | Authors: | Maveyraud, L, Carivenc, C, Blanger, C, Mourey, L. | | Deposit date: | 2020-12-02 | | Release date: | 2021-11-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Phosphopantetheinyl transferase binding and inhibition by amidino-urea and hydroxypyrimidinethione compounds.
Sci Rep, 11, 2021
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7B4S
 | | Structure of the 4'-phosphopantetheinyl transferase PptAb from Mycobacterium abscessus in complex with Coenzyme A and compound 153786 from the NCI Open Database | | Descriptor: | 5-[(4-chlorophenyl)methyl]-6-[[2-(dimethylamino)ethylamino]methyl]-4-oxidanyl-1~{H}-pyrimidine-2-thione, COENZYME A, MANGANESE (II) ION, ... | | Authors: | Maveyraud, L, Carivenc, C, Mourey, L. | | Deposit date: | 2020-12-02 | | Release date: | 2021-11-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Phosphopantetheinyl transferase binding and inhibition by amidino-urea and hydroxypyrimidinethione compounds.
Sci Rep, 11, 2021
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6FSE
 | | Mus musculus acetylcholinesterase in complex with 1-(4-(4-Ethylpiperazin-1-yl)piperidin-1-yl)-2-((4'-methoxy-[1,1'-biphenyl]-4-yl)oxy)ethanone dihydrochloride (15) | | Descriptor: | 1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone, 2-(2-METHOXYETHOXY)ETHANOL, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, ... | | Authors: | Knutsson, S, Engdahl, C, Kumari, R, Kindahl, T, Forsgren, N, Lindgren, C, Kitur, S, Kamau, L, Ekstrom, F, Linusson, A. | | Deposit date: | 2018-02-19 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Noncovalent Inhibitors of Mosquito Acetylcholinesterase 1 with Resistance-Breaking Potency.
J.Med.Chem., 61, 2018
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4WBU
 | | prion peptide | | Descriptor: | PrP peptide | | Authors: | Yu, L, Lee, S.-J, Yee, V. | | Deposit date: | 2014-09-03 | | Release date: | 2015-05-27 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Crystal Structures of Polymorphic Prion Protein beta 1 Peptides Reveal Variable Steric Zipper Conformations.
Biochemistry, 54, 2015
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4US2
 | | The crystal structure of H-Ras and SOS in complex with ligands | | Descriptor: | 3-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]benzamide, GTPASE HRAS, SON OF SEVENLESS HOMOLOG 1 | | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | | Deposit date: | 2014-07-02 | | Release date: | 2015-03-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
J.Med.Chem., 58, 2015
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4UVS
 | | Crystal structure of human tankyrase 2 in complex with 5-amino-3- pentyl-1,2-dihydroisoquinolin-1-one | | Descriptor: | 5-amino-3-pentylisoquinolin-1(2H)-one, SULFATE ION, TANKYRASE-2, ... | | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | | Deposit date: | 2014-08-08 | | Release date: | 2015-07-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro.
Bioorg.Med.Chem., 23, 2015
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4V0I
 | | Water Network Determines Selectivity for a Series of Pyrimidone Indoline Amide PI3KBeta Inhibitors over PI3K-Delta | | Descriptor: | 2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM | | Authors: | Robinson, D, Bertrand, T, Carry, J.C, Halley, F, Karlsson, A, Mathieu, M, Minoux, H, Perrin, M.A, Robert, B, Schio, L, Sherman, W. | | Deposit date: | 2014-09-16 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Differential Water Thermodynamics Determine Pi3K-Beta/Delta Selectivity for Solvent-Exposed Ligand Modifications.
J.Chem.Inf.Model., 56, 2016
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4V26
 | | VER-246608, a novel pan-isoform ATP competitive inhibitor of pyruvate dehydrogenase kinase, disrupts Warburg metabolism and induces context- dependent cytostasis in cancer cells | | Descriptor: | MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, N-[4-(2-CHLORO-5-METHYLPYRIMIDIN-4-YL)PHENYL]-2,4-DIHYDROXY-N-(4-{[(TRIFLUOROACETYL)AMINO]METHYL}BENZYL)BENZAMIDE, ... | | Authors: | Moore, J.D, Staniszewska, A, Shaw, T, D'Alessandro, J, Davis, B, Surgenor, A, Baker, L, Matassova, N, Murray, J, Macias, A, Brough, P, Wood, M, Mahon, P.C. | | Deposit date: | 2014-10-06 | | Release date: | 2014-12-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | VER-246608, a novel pan-isoform ATP competitive inhibitor of pyruvate dehydrogenase kinase, disrupts Warburg metabolism and induces context-dependent cytostasis in cancer cells.
Oncotarget, 5, 2014
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