Author results

2PFY
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CRYSTAL STRUCTURE OF DCTP7, A BORDETELLA PERTUSSIS EXTRACYTOPLASMIC SOLUTE RECEPTOR BINDING PYROGLUTAMIC ACID
Descriptor:Putative exported protein, PYROGLUTAMIC ACID
Authors:Rucktooa, P.
Deposit date:2007-04-06
Release date:2007-06-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal Structures of two Bordetella pertussis Periplasmic Receptors Contribute to Defining a Novel Pyroglutamic Acid Binding DctP Subfamily.
J.Mol.Biol., 370, 2007
2PFZ
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CRYSTAL STRUCTURE OF DCTP6, A BORDETELLA PERTUSSIS EXTRACYTOPLASMIC SOLUTE RECEPTOR BINDING PYROGLUTAMIC ACID
Descriptor:Putative exported protein, PYROGLUTAMIC ACID
Authors:Rucktooa, P.
Deposit date:2007-04-06
Release date:2007-06-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structures of two Bordetella pertussis Periplasmic Receptors Contribute to Defining a Novel Pyroglutamic Acid Binding DctP Subfamily.
J.Mol.Biol., 370, 2007
4AFT
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APLYSIA CALIFORNICA ACHBP IN COMPLEX WITH VARENICLINE
Descriptor:SOLUBLE ACETYLCHOLINE RECEPTOR, VARENICLINE
Authors:Rucktooa, P., Haseler, C.A., vanElke, R., Smit, A.B., Gallagher, T., Sixma, T.K.
Deposit date:2012-01-23
Release date:2012-05-02
Last modified:2012-07-25
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structural Characterization of Binding Mode of Smoking Cessation Drugs to Nicotinic Acetylcholine Receptors Through Study of Ligand Complexes with Acetylcholine-Binding Protein.
J.Biol.Chem., 287, 2012
4BQT
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APLYSIA CALIFORNICA ACHBP IN COMPLEX WITH CYTISINE
Descriptor:SOLUBLE ACETYLCHOLINE RECEPTOR, (1R,5S)-1,2,3,4,5,6-HEXAHYDRO-8H-1,5-METHANOPYRIDO[1,2-A][1,5]DIAZOCIN-8-ONE, CHLORIDE ION, ...
Authors:Rucktooa, P., Haseler, C.A., vanElke, R., Smit, A.B., Gallagher, T., Sixma, T.K.
Deposit date:2013-06-02
Release date:2013-06-12
Method:X-RAY DIFFRACTION (2.88 Å)
Cite:Structural Characterization of Binding Mode of Smoking Cessation Drugs to Nicotinic Acetylcholine Receptors Through Study of Ligand Complexes with Acetylcholine-Binding Protein.
J.Biol.Chem., 287, 2012
5OLG
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STRUCTURE OF THE A2A-STAR2-BRIL562-ZM241385 COMPLEX AT 1.86A OBTAINED FROM IN MESO SOAKING EXPERIMENTS.
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, CHOLESTEROL, ...
Authors:Rucktooa, P., Cheng, R.K.Y., Segala, E., Geng, T., Errey, J.C., Brown, G.A., Cooke, R., Marshall, F.H., Dore, A.S.
Deposit date:2017-07-27
Release date:2018-01-17
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
5OLH
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STRUCTURE OF THE A2A-STAR2-BRIL562-VIPADENANT COMPLEX AT 2.6A OBTAINED FROM IN MESO SOAKING EXPERIMENTS.
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, 3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine, OLEIC ACID, ...
Authors:Rucktooa, P., Cheng, R.K.Y., Segala, E., Geng, T., Errey, J.C., Brown, G.A., Cooke, R., Marshall, F.H., Dore, A.S.
Deposit date:2017-07-27
Release date:2018-01-17
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
5OLO
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STRUCTURE OF THE A2A-STAR2-BRIL562-TOZADENANT COMPLEX AT 3.1A OBTAINED FROM IN MESO SOAKING EXPERIMENTS.
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide, CHOLESTEROL, ...
Authors:Rucktooa, P., Cheng, R.K.Y., Segala, E., Geng, T., Errey, J.C., Brown, G.A., Cooke, R., Marshall, F.H., Dore, A.S.
Deposit date:2017-07-28
Release date:2018-01-17
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
5OLV
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STRUCTURE OF THE A2A-STAR2-BRIL562-LUAA47070 COMPLEX AT 2.0A OBTAINED FROM IN MESO SOAKING EXPERIMENTS.
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, 4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide, SODIUM ION, ...
Authors:Rucktooa, P., Cheng, R.K.Y., Segala, E., Geng, T., Errey, J.C., Brown, G.A., Cooke, R., Marshall, F.H., Dore, A.S.
Deposit date:2017-07-28
Release date:2018-01-17
Method:X-RAY DIFFRACTION (1.998 Å)
Cite:Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
5OLZ
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STRUCTURE OF THE A2A-STAR2-BRIL562-COMPOUND 4E COMPLEX AT 1.9A OBTAINED FROM BESPOKE CO-CRYSTALLISATION EXPERIMENTS.
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol, CHOLESTEROL, ...
Authors:Rucktooa, P., Cheng, R.K.Y., Segala, E., Geng, T., Errey, J.C., Brown, G.A., Cooke, R., Marshall, F.H., Dore, A.S.
Deposit date:2017-07-28
Release date:2018-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
5OM1
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STRUCTURE OF THE A2A-STAR2-BRIL562-COMPOUND 4E COMPLEX AT 2.1A OBTAINED FROM IN MESO SOAKING EXPERIMENTS (1 HOUR SOAK).
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol, SODIUM ION, ...
Authors:Rucktooa, P., Cheng, R.K.Y., Segala, E., Geng, T., Errey, J.C., Brown, G.A., Cooke, R., Marshall, F.H., Dore, A.S.
Deposit date:2017-07-28
Release date:2018-01-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
5OM4
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STRUCTURE OF THE A2A-STAR2-BRIL562-COMPOUND 4E COMPLEX AT 1.86A OBTAINED FROM IN MESO SOAKING EXPERIMENTS (24 HOUR SOAK).
Descriptor:Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol, SODIUM ION, ...
Authors:Rucktooa, P., Cheng, R.K.Y., Segala, E., Geng, T., Errey, J.C., Brown, G.A., Cooke, R., Marshall, F.H., Dore, A.S.
Deposit date:2017-07-28
Release date:2018-01-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
2Y54
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FRAGMENT GROWING INDUCES CONFORMATIONAL CHANGES IN ACETYLCHOLINE- BINDING PROTEIN: A STRUCTURAL AND THERMODYNAMIC ANALYSIS - (FRAGMENT 1)
Descriptor:SOLUBLE ACETYLCHOLINE RECEPTOR, [(1R,5S)-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE, SULFATE ION, ...
Authors:Rucktooa, P., Edink, E., deEsch, I.J.P., Sixma, T.K.
Deposit date:2011-01-12
Release date:2011-06-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.65 Å)
Cite:Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis.
J.Am.Chem.Soc., 133, 2011
2Y56
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FRAGMENT GROWING INDUCES CONFORMATIONAL CHANGES IN ACETYLCHOLINE- BINDING PROTEIN: A STRUCTURAL AND THERMODYNAMIC ANALYSIS - (COMPOUND 3)
Descriptor:SOLUBLE ACETYLCHOLINE RECEPTOR, [(1S,5R)-8-[(2R)-2-HYDROXY-2-PHENYL-ETHYL]-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE, CHLORIDE ION, ...
Authors:Rucktooa, P., Edink, E., deEsch, I.J.P., Sixma, T.K.
Deposit date:2011-01-12
Release date:2011-06-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.59 Å)
Cite:Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis.
J.Am.Chem.Soc., 133, 2011
2Y57
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FRAGMENT GROWING INDUCES CONFORMATIONAL CHANGES IN ACETYLCHOLINE- BINDING PROTEIN: A STRUCTURAL AND THERMODYNAMIC ANALYSIS - (COMPOUND 4)
Descriptor:SOLUBLE ACETYLCHOLINE RECEPTOR, [(1R,5S)-8-PHENETHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE, CHLORIDE ION, ...
Authors:Rucktooa, P., Edink, E., deEsch, I.J.P., Sixma, T.K.
Deposit date:2011-01-12
Release date:2011-06-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis.
J.Am.Chem.Soc., 133, 2011
2Y58
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FRAGMENT GROWING INDUCES CONFORMATIONAL CHANGES IN ACETYLCHOLINE- BINDING PROTEIN: A STRUCTURAL AND THERMODYNAMIC ANALYSIS - (COMPOUND 6)
Descriptor:SOLUBLE ACETYLCHOLINE RECEPTOR, [(1R,5S)-8-[(2R)-2-HYDROXY-2-PHENYL-ETHYL]-8-METHYL-8-AZONIABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE, CHLORIDE ION, ...
Authors:Rucktooa, P., Edink, E., deEsch, I.J.P., Sixma, T.K.
Deposit date:2011-01-12
Release date:2011-06-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis.
J.Am.Chem.Soc., 133, 2011
2XNT
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ACETYLCHOLINE BINDING PROTEIN (ACHBP) AS TEMPLATE FOR HIERARCHICAL IN SILICO SCREENING PROCEDURES TO IDENTIFY STRUCTURALLY NOVEL LIGANDS FOR THE NICOTINIC RECEPTORS
Descriptor:SOLUBLE ACETYLCHOLINE RECEPTOR, (2S)-2-[(4-CHLOROBENZYL)OXY]-2-PHENYLETHANAMINE, BROMIDE ION
Authors:Rucktooa, P., Akdemir, A., deEsch, I., Sixma, T.K.
Deposit date:2010-08-06
Release date:2011-08-24
Last modified:2011-10-12
Method:X-RAY DIFFRACTION (3.21 Å)
Cite:Acetylcholine Binding Protein (Achbp) as Template for Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands for the Nicotinic Receptors.
Bioorg.Med.Chem., 19, 2011
2XNU
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ACETYLCHOLINE BINDING PROTEIN (ACHBP) AS TEMPLATE FOR HIERARCHICAL IN SILICO SCREENING PROCEDURES TO IDENTIFY STRUCTURALLY NOVEL LIGANDS FOR THE NICOTINIC RECEPTORS
Descriptor:SOLUBLE ACETYLCHOLINE RECEPTOR, 2-(2-(4-PHENYLPIPERIDIN-1-YL)ETHYL)-1H-INDOLE
Authors:Rucktooa, P., Akdemir, A., deEsch, I., Sixma, T.K.
Deposit date:2010-08-06
Release date:2011-08-24
Last modified:2011-10-12
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Acetylcholine Binding Protein (Achbp) as Template for Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands for the Nicotinic Receptors.
Bioorg.Med.Chem., 19, 2011
2XNV
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ACETYLCHOLINE BINDING PROTEIN (ACHBP) AS TEMPLATE FOR HIERARCHICAL IN SILICO SCREENING PROCEDURES TO IDENTIFY STRUCTURALLY NOVEL LIGANDS FOR THE NICOTINIC RECEPTORS
Descriptor:SOLUBLE ACETYLCHOLINE RECEPTOR, 2-(2-(4-PHENYLPIPERIDIN-1-YL)ETHYL)-1H-INDOLE
Authors:Rucktooa, P., Akdemir, A., deEsch, I., Sixma, T.K.
Deposit date:2010-08-06
Release date:2011-08-24
Last modified:2011-10-12
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Acetylcholine Binding Protein (Achbp) as Template for Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands for the Nicotinic Receptors.
Bioorg.Med.Chem., 19, 2011
4AEA
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DIMERIC ALPHA-COBRATOXIN X-RAY STRUCTURE: LOCALIZATION OF INTERMOLECULAR DISULFIDES AND POSSIBLE MODE OF BINDING TO NICOTINIC ACETYLCHOLINE RECEPTORS
Descriptor:LONG NEUROTOXIN 1, GLYCINE, (4S)-2-METHYL-2,4-PENTANEDIOL
Authors:Rucktooa, P., Osipov, A.V., Kasheverov, I.E., Filkin, S.Y., Starkov, V.G., Andreeva, T.V., Bertrand, D., Utkin, Y.N., Tsetlin, V.I., Sixma, T.K.
Deposit date:2012-01-09
Release date:2012-01-25
Last modified:2012-08-15
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Dimeric Alpha-Cobratoxin X-Ray Structure: Localization of Intermolecular Disulfides and Possible Mode of Binding to Nicotinic Acetylcholine Receptors.
J.Biol.Chem., 287, 2012
3O8G
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ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH COMPOUND BDM14801
Descriptor:TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN (TETR-FAMILY) ETHR, 1-(azidoacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine
Authors:Willand, N., Desroses, M., Toto, P., Diri, B., Lens, Z., Villeret, V., Rucktooa, P., Locht, C., Baulard, A., Deprez, B.
Deposit date:2010-08-03
Release date:2010-09-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Exploring drug target flexibility using in situ click chemistry: application to a mycobacterial transcriptional regulator.
Acs Chem.Biol., 5, 2010
3O8H
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ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH COMPOUND BDM14950
Descriptor:Transcriptional Regulatory Repressor protein (TETR-Family) EthR, 4-iodo-N-[(1-{2-oxo-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl}-1H-1,2,3-triazol-4-yl)methyl]benzenesulfonamide
Authors:Willand, N., Desroses, M., Toto, P., Diri, B., Lens, Z., Villeret, V., Rucktooa, P., Locht, C., Baulard, A., Deprez, B.
Deposit date:2010-08-03
Release date:2010-09-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Exploring drug target flexibility using in situ click chemistry: application to a mycobacterial transcriptional regulator.
Acs Chem.Biol., 5, 2010
3Q0U
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ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH COMPOUND BDM31379
Descriptor:HTH-type transcriptional regulator EthR, 2-phenyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
Authors:Flipo, M., Desroses, M., Dirie, B., Carette, X., Lens, Z., Rucktooa, P., Leroux, F., Piveteau, C., Demirkaya, F., Locht, C., Villeret, V., Christophe, T., Jeon, H.K., Brodin, P., Deprez, B., Baulard, A., Willand, N.
Deposit date:2010-12-16
Release date:2012-01-11
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design, synthesis and optimization of new EthR inhibitors. A new alternative approach to fight tuberculosis by boosting ethionamide
To be Published
3Q0V
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ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH COMPOUND BDM31369
Descriptor:HTH-type transcriptional regulator EthR, 4-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one
Authors:Flipo, M., Desroses, M., Dirie, B., Carette, X., Leroux, F., Lens, Z., Rucktooa, P., Leroux, F., Piveteau, C., Demirkaya, F., Locht, C., Villeret, V., Christophe, T., Jeon, H.K., Brodin, P., Deprez, B., Baulard, A., Willand, N.
Deposit date:2010-12-16
Release date:2012-01-11
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Design, synthesis and optimization of new EthR inhibitors. A new alternative approach to fight tuberculosis by boosting ethionamide
To be Published
4BFQ
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ASSEMBLY OF A TRIPLE PI-STACK OF LIGANDS IN THE BINDING SITE OF APLYSIA CALIFORNICA ACETYLCHOLINE BINDING PROTEIN (ACHBP)
Descriptor:SOLUBLE ACETYLCHOLINE RECEPTOR, 4,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimidine-2-carboximidamide, GLYCEROL
Authors:Stornaiuolo, M., De Kloe, G.E., Rucktooa, P., Fish, A., van Elk, R., Edink, E.S., Bertrand, D., Smit, A.B., de Esch, I.J.P., Sixma, T.K.
Deposit date:2013-03-21
Release date:2013-05-22
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Assembly of a Pi-Pi Stack of Ligands in the Binding Site of an Acetylcholine Binding Protein
Nat.Commun., 4, 2013
5A4P
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STRUCTURE OF UBE2Z PROVIDES FUNCTIONAL INSIGHT INTO SPECIFICITY IN THE FAT10 CONJUGATION MACHINERY
Descriptor:UBIQUITIN-CONJUGATING ENZYME E2 Z, MALONATE ION, DI(HYDROXYETHYL)ETHER
Authors:Schelpe, J., Monte, D., Dewitte, F., Sixma, T.K., Rucktooa, P.
Deposit date:2015-06-11
Release date:2015-11-18
Last modified:2016-01-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure of Ube2Z Provides Functional Insight Into Specificity in the Fat10 Conjugation Machinery
J.Biol.Chem., 291, 2016
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