4BVH
| CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH THE INHIBITOR EX-527 AND 2'-O-ACETYL-ADP-RIBOSE | Descriptor: | (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carboxamide, 1,2-ETHANEDIOL, 2'-O-ACETYL ADENOSINE-5-DIPHOSPHORIBOSE, ... | Authors: | Gertz, M, Weyand, M, Steegborn, C. | Deposit date: | 2013-06-25 | Release date: | 2013-07-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Ex-527 Inhibits Sirtuins by Exploiting Their Unique Nad+-Dependent Deacetylation Mechanism Proc.Natl.Acad.Sci.USA, 110, 2013
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4HD8
| Crystal structure of human Sirt3 in complex with Fluor-de-Lys peptide and piceatannol | Descriptor: | Fluor-de-Lys peptide, ISOPROPYL ALCOHOL, NAD-dependent protein deacetylase sirtuin-3, ... | Authors: | Nguyen, G.T.T, Gertz, M, Steegborn, C. | Deposit date: | 2012-10-02 | Release date: | 2012-12-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A molecular mechanism for direct sirtuin activation by resveratrol. Plos One, 7, 2012
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4BN4
| Structure of human SIRT3 in complex with ADP-ribose | Descriptor: | 2-[2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanoic acid, NAD-DEPENDENT PROTEIN DEACETYLASE SIRTUIN-3, MITOCHONDRIAL, ... | Authors: | Nguyen, G.T.T, Schaefer, S, Gertz, M, Weyand, M, Steegborn, C. | Deposit date: | 2013-05-13 | Release date: | 2013-06-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structures of Human Sirtuin 3 Complexes with Adp-Ribose and with Carba-Nad+ and Srt1720: Binding Details and Inhibition Mechanism Acta Crystallogr.,Sect.D, 69, 2013
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4FZ3
| Crystal structure of SIRT3 in complex with acetyl p53 peptide coupled with 4-amino-7-methylcoumarin | Descriptor: | NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ZINC ION, ... | Authors: | Liu, D, Wu, J, Zhang, D, Chen, K, Jiang, H, Liu, H. | Deposit date: | 2012-07-06 | Release date: | 2013-03-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and Mechanism Study of SIRT1 Activators that Promote the Deacetylation of Fluorophore-Labeled Substrate J.Med.Chem., 56, 2013
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4IF6
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4BUZ
| SIR2 COMPLEX STRUCTURE MIXTURE OF EX-527 INHIBITOR AND REACTION PRODUCTS OR OF REACTION SUBSTRATES P53 PEPTIDE AND NAD | Descriptor: | (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carboxamide, 1,2-ETHANEDIOL, 2'-O-ACETYL ADENOSINE-5-DIPHOSPHORIBOSE, ... | Authors: | Weyand, M, Lakshminarasimhan, M, Gertz, M, Steegborn, C. | Deposit date: | 2013-06-24 | Release date: | 2013-07-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Ex-527 Inhibits Sirtuins by Exploiting Their Unique Nad+-Dependent Deacetylation Mechanism Proc.Natl.Acad.Sci.USA, 110, 2013
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4C78
| Complex of human Sirt3 with Bromo-Resveratrol and ACS2 peptide | Descriptor: | 5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol, ACETYL-COENZYME A SYNTHETASE 2-LIKE, MITOCHONDRIAL, ... | Authors: | Nguyen, G.T.T, Gertz, M, Weyand, M, Steegborn, C. | Deposit date: | 2013-09-19 | Release date: | 2013-11-20 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structures of Sirt3 Complexes with 4'-Bromo-Resveratrol Reveal Binding Sites and Inhibition Mechanism. Chem.Biol., 20, 2013
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4BV3
| CRYSTAL STRUCTURE OF SIRT3 IN COMPLEX WITH THE INHIBITOR EX-527 AND NAD | Descriptor: | (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carboxamide, ADENOSINE-5-DIPHOSPHORIBOSE, CHLORIDE ION, ... | Authors: | Gertz, M, Nguyen, N.T.T, Weyand, M, Steegborn, C. | Deposit date: | 2013-06-24 | Release date: | 2013-07-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Ex-527 Inhibits Sirtuins by Exploiting Their Unique Nad+-Dependent Deacetylation Mechanism Proc.Natl.Acad.Sci.USA, 110, 2013
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4BVF
| CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH THIOALKYLIMIDATE FORMED FROM THIO-ACETYL-LYSINE ACS2-PEPTIDE CRYSTALLIZED IN PRESENCE OF THE INHIBITOR EX-527 | Descriptor: | 1,2-ETHANEDIOL, ACETYL-COENZYME A SYNTHETASE 2-LIKE, MITOCHONDRIAL, ... | Authors: | Gertz, M, Weyand, M, Steegborn, C. | Deposit date: | 2013-06-25 | Release date: | 2013-07-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Ex-527 Inhibits Sirtuins by Exploiting Their Unique Nad+-Dependent Deacetylation Mechanism Proc.Natl.Acad.Sci.USA, 110, 2013
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4F4U
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4IG9
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4JSR
| Crystal Structure of human SIRT3 with ELT inhibitor 11c [N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide] | Descriptor: | N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide, NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ... | Authors: | Dai, H. | Deposit date: | 2013-03-22 | Release date: | 2013-04-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of Thieno[3,2-d]pyrimidine-6-carboxamides as Potent Inhibitors of SIRT1, SIRT2, and SIRT3. J.Med.Chem., 56, 2013
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4JT9
| Crystal Structure of human SIRT3 with ELT inhibitor 3 [14-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide] | Descriptor: | 4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide, GLYCEROL, NAD-dependent protein deacetylase sirtuin-3, ... | Authors: | Dai, H. | Deposit date: | 2013-03-22 | Release date: | 2013-04-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Discovery of Thieno[3,2-d]pyrimidine-6-carboxamides as Potent Inhibitors of SIRT1, SIRT2, and SIRT3. J.Med.Chem., 56, 2013
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4I5I
| Crystal structure of the SIRT1 catalytic domain bound to NAD and an EX527 analog | Descriptor: | (6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide, NAD-dependent protein deacetylase sirtuin-1, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Zhao, X, Allison, D, Condon, B, Zhang, F, Gheyi, T, Zhang, A, Ashok, S, Russell, M, Macewan, I, Qian, Y, Jamison, J.A, Luz, J.G. | Deposit date: | 2012-11-28 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The 2.5 angstrom crystal structure of the SIRT1 catalytic domain bound to nicotinamide adenine dinucleotide (NAD+) and an indole (EX527 analogue) reveals a novel mechanism of histone deacetylase inhibition. J.Med.Chem., 56, 2013
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4F56
| The bicyclic intermediate structure provides insights into the desuccinylation mechanism of SIRT5 | Descriptor: | 3-[(2R,3aR,5R,6R,6aR)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,6-dihydroxytetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]propanoic acid, NAD-dependent lysine demalonylase and desuccinylase sirtuin-5, mitochondrial, ... | Authors: | Zhou, Y, Hao, Q. | Deposit date: | 2012-05-11 | Release date: | 2012-06-20 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Bicyclic Intermediate Structure Provides Insights into the Desuccinylation Mechanism of Human Sirtuin 5 (SIRT5) J.Biol.Chem., 287, 2012
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4JT8
| Crystal Structure of human SIRT3 with ELT inhibitor 28 [4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide[ | Descriptor: | 4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide, NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ... | Authors: | Dai, H. | Deposit date: | 2013-03-22 | Release date: | 2013-04-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Discovery of Thieno[3,2-d]pyrimidine-6-carboxamides as Potent Inhibitors of SIRT1, SIRT2, and SIRT3. J.Med.Chem., 56, 2013
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4FVT
| Human SIRT3 bound to Ac-ACS peptide and Carba-NAD | Descriptor: | Acetylated ACS2 peptide, CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, GLYCEROL, ... | Authors: | Dai, H. | Deposit date: | 2012-06-29 | Release date: | 2012-08-15 | Last modified: | 2012-09-19 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Synthesis of Carba-NAD and the Structures of Its Ternary Complexes with SIRT3 and SIRT5. J.Org.Chem., 77, 2012
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5Y0Z
| Human SIRT2 in complex with a specific inhibitor, NPD11033 | Descriptor: | (1~{R},9~{S})-11-[(2~{R})-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-oxidanyl-propyl]-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one, NAD-dependent protein deacetylase sirtuin-2, ZINC ION | Authors: | Kudo, N, Ito, A, Yoshida, M. | Deposit date: | 2017-07-19 | Release date: | 2018-07-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of a novel small molecule that inhibits deacetylase but not defatty-acylase reaction catalysed by SIRT2. Philos. Trans. R. Soc. Lond., B, Biol. Sci., 373, 2018
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5Y4H
| Human SIRT3 in complex with halistanol sulfate | Descriptor: | NAD-dependent protein deacetylase sirtuin-3, mitochondrial, THr-Arg-Ser-GLY-ALY-VAL-MET-ARG-ARG-LEU-ARG-ARG, ... | Authors: | Kudo, N, Ito, A, Yoshida, M. | Deposit date: | 2017-08-03 | Release date: | 2018-05-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Halistanol sulfates I and J, new SIRT1-3 inhibitory steroid sulfates from a marine sponge of the genus Halichondria J. Antibiot., 71, 2018
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5YQN
| Crystal structure of Sirt2 in complex with selective inhibitor L55 | Descriptor: | DI(HYDROXYETHYL)ETHER, N-[3-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide, NAD-dependent protein deacetylase sirtuin-2, ... | Authors: | Wang, H, Yu, Y, Li, G, Chen, Q. | Deposit date: | 2017-11-07 | Release date: | 2018-10-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | X-ray crystal structure guided discovery of new selective, substrate-mimicking sirtuin 2 inhibitors that exhibit activities against non-small cell lung cancer cells. Eur J Med Chem, 155, 2018
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5Y2F
| Human SIRT6 in complex with allosteric activator MDL-801 | Descriptor: | 5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid, 9-mer peptide QTARKSTGG, DI(HYDROXYETHYL)ETHER, ... | Authors: | Zhang, J, Huang, Z, Song, K. | Deposit date: | 2017-07-25 | Release date: | 2018-11-07 | Last modified: | 2018-11-28 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Identification of a cellularly active SIRT6 allosteric activator. Nat. Chem. Biol., 14, 2018
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5YTK
| Crystal structure of SIRT3 bound to a leucylated AceCS2 | Descriptor: | AceCS2-KLeu, LEUCINE, LYSINE, ... | Authors: | Li, J, Gong, W, Xu, Y. | Deposit date: | 2017-11-18 | Release date: | 2017-12-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Sensing and Transmitting Intracellular Amino Acid Signals through Reversible Lysine Aminoacylations Cell Metab., 27, 2018
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5X16
| Sirt6 apo structure | Descriptor: | GLYCEROL, NAD-dependent protein deacetylase sirtuin-6, TERTIARY-BUTYL ALCOHOL, ... | Authors: | Zhang, J, Huang, Z, Song, K. | Deposit date: | 2017-01-24 | Release date: | 2018-07-04 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Sirt6 apo structure To Be Published
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5YQO
| Crystal structure of Sirt2 in complex with selective inhibitor L5C | Descriptor: | N-[4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide, NAD-dependent protein deacetylase sirtuin-2, ZINC ION | Authors: | Wang, H, Yu, Y, Li, G, Chen, Q. | Deposit date: | 2017-11-07 | Release date: | 2018-10-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.483 Å) | Cite: | X-ray crystal structure guided discovery of new selective, substrate-mimicking sirtuin 2 inhibitors that exhibit activities against non-small cell lung cancer cells. Eur J Med Chem, 155, 2018
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5YQM
| Crystal structure of Sirt2 in complex with selective inhibitor A29 | Descriptor: | 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenylsulfanylphenyl)ethanamide, BETA-MERCAPTOETHANOL, NAD-dependent protein deacetylase sirtuin-2, ... | Authors: | Wang, H, Yu, Y, Li, G, chen, Q. | Deposit date: | 2017-11-07 | Release date: | 2018-10-17 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.735 Å) | Cite: | X-ray crystal structure guided discovery of new selective, substrate-mimicking sirtuin 2 inhibitors that exhibit activities against non-small cell lung cancer cells. Eur J Med Chem, 155, 2018
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