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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4IF6
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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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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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5XHS
 | | Crystal structure of SIRT5 complexed with a fluorogenic small-molecule substrate SuBKA | | Descriptor: | (2S)-2-azanyl-6-[(4-hydroxy-4-oxo-butanoyl)amino]hexanoic acid, 7-AMINO-4-METHYL-CHROMEN-2-ONE, NAD-dependent protein deacylase sirtuin-5, ... | | Authors: | Yu, Y, Li, B, Chen, Q. | | Deposit date: | 2017-04-24 | | Release date: | 2018-05-02 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Interactions between sirtuins and fluorogenic small-molecule substrates offer insights into inhibitor design
Rsc Adv, 7, 2017
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8AKA
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8AKD
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8AKB
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8AKC
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8AKE
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8AK7
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8AK8
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8AK9
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8AKF
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8AKG
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5Y5N
 | | Crystal structure of human Sirtuin 2 in complex with a selective inhibitor | | Descriptor: | 2-[[3-(2-phenylethoxy)phenyl]amino]benzamide, NAD-dependent protein deacetylase sirtuin-2, ZINC ION | | Authors: | Mellini, P, Itoh, Y, Tsumoto, H, Li, Y, Suzuki, M, Tokuda, N, Kakizawa, T, Miura, Y, Takeuchi, J, Lahtela-Kakkonen, M, Suzuki, T. | | Deposit date: | 2017-08-09 | | Release date: | 2017-09-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Potent mechanism-based sirtuin-2-selective inhibition by anin situ-generated occupant of the substrate-binding site, "selectivity pocket" and NAD+-binding site.
Chem Sci, 8, 2017
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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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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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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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8BL1
 | | Human Sirt6 in complex with the inhibitor S6039 and ADP-ribose | | Descriptor: | 2-azanyl-5-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonyl-benzenesulfonamide, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | You, W, Steegborn, C. | | Deposit date: | 2022-11-09 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen
To Be Published
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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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8BL0
 | | Human Sirt6 in complex with the inhibitor S6023 and ADP-ribose | | Descriptor: | 3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonylbenzenesulfonamide, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | You, W, Steegborn, C. | | Deposit date: | 2022-11-09 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen
To Be Published
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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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