9G7H
 
 | | Human Sirt6 in complex with ADP-ribose and the inhibitor 2-Pr | | 分子名称: | 2,4-bis(oxidanylidene)-1-[2-oxidanylidene-2-[[(2S)-3-oxidanylidene-3-(propylamino)-2-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propyl]amino]ethyl]pyrimidine-5-carboxamide, NAD-dependent protein deacetylase sirtuin-6, SULFATE ION, ... | | 著者 | You, W, Steegborn, C. | | 登録日 | 2024-07-21 | | 公開日 | 2024-08-14 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Elucidating the Unconventional Binding Mode of a DNA-Encoded Library Hit Provides a Blueprint for Sirtuin 6 Inhibitor Development.
Chemmedchem, 2024
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9CBT
 | | Crystal structure of human sirtuin 3 fragment (residues 118-399) bound to intermediates from reaction with NAD and inhibitor NH6-10 | | 分子名称: | (phenylmethyl) ~{N}-[(2~{S})-6-[[(2~{R},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-6-oxidanyl-2-tridecyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]amino]-1-oxidanylidene-1-[2-(triethyl-$l^{4}-azanyl)ethylamino]hexan-2-yl]carbamate, 2-{[(2S)-6-[(Z)-(1-{[(2R,3R,4R,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-4-hydroxy-2-sulfanyloxolan-3-yl]oxy}tetradecylidene)amino]-2-{[(benzyloxy)carbonyl]amino}hexanoyl]amino}-N,N,N-triethylethan-1-aminium (non-preferred name), NAD-dependent protein deacetylase sirtuin-3, ... | | 著者 | Fenwick, M.K, Young, H.J, Lin, H. | | 登録日 | 2024-06-20 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Crystal structure of human sirtuin 3 fragment (residues 118-399) bound to intermediates from reaction with NAD and inhibitor NH6-10
To Be Published
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8PY3
 | | Crystal structure of human Sirt2 in complex with a 1,2,4-oxadiazole based inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-chloranyl-~{N}-[4-[5-[[(3~{S})-1-[(3-fluoranyl-2-methyl-phenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzamide, ... | | 著者 | Friedrich, F, Colcerasa, A, Einsle, O, Jung, M. | | 登録日 | 2023-07-24 | | 公開日 | 2024-06-19 | | 最終更新日 | 2024-07-10 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Structure-Activity Studies of 1,2,4-Oxadiazoles for the Inhibition of the NAD + -Dependent Lysine Deacylase Sirtuin 2.
J.Med.Chem., 67, 2024
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8GBN
 | | Structure of Apo Human SIRT5 P114T Mutant | | 分子名称: | 1,2-ETHANEDIOL, NAD-dependent protein deacylase sirtuin-5, mitochondrial, ... | | 著者 | Petrunak, E.M, Stuckey, J.A. | | 登録日 | 2023-02-26 | | 公開日 | 2024-06-05 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Human SIRT5 variants with reduced stability and activity do not cause neuropathology in mice.
Iscience, 27, 2024
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8GBL
 | | Structure of Apo Human SIRT5 | | 分子名称: | NAD-dependent protein deacylase sirtuin-5, mitochondrial, ZINC ION | | 著者 | Petrunak, E.M, Stuckey, J.A. | | 登録日 | 2023-02-26 | | 公開日 | 2024-06-05 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | | 主引用文献 | Human SIRT5 variants with reduced stability and activity do not cause neuropathology in mice.
Iscience, 27, 2024
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8XE7
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8CNM
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8CNO
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8TGP
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8I2B
 | | Human SIRT6 in complex with inhibitor 7702 | | 分子名称: | N1-[[4-(4-aminophenyl)sulfanyl-3-(trifluoromethyl)phenyl]methoxy]benzene-1,4-dicarboxamide, NAD-dependent protein deacylase sirtuin-6, SULFATE ION, ... | | 著者 | Wang, Y. | | 登録日 | 2023-01-14 | | 公開日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | The SIRT6 in complex with inhibitor 7702
To Be Published
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8V15
 | | Human SIRT3 bound to p53-AMC peptide, Carba-NAD, and Honokiol | | 分子名称: | (1P)-3',5-di(prop-2-en-1-yl)[1,1'-biphenyl]-2,4'-diol, CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, GLN-PRO-LYS-FDL, ... | | 著者 | Chakrabarti, R, Ghosh, A, Guan, X, Upadhyay, A, Dumpati, R.K, Munshi, S, Roy, S, Chall, S, Rahnamoun, A, Reverdy, C, Errasti, G, Delacroix, T. | | 登録日 | 2023-11-19 | | 公開日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Computationally Driven Discovery and Characterization of SIRT3 Activating Compounds that Fully Recover Catalytic Activity under NAD+ Depletion
biorxiv, 2023
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8V2N
 | | Human SIRT3 co-crystallized with ligands, including p53-AMC peptide and Carba-NAD | | 分子名称: | CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, GLN-PRO-LYS-FDL, NAD-dependent protein deacetylase sirtuin-3, ... | | 著者 | Chakrabarti, R, Ghosh, A, Guan, X, Upadhyay, A, Dumpati, R.K, Munshi, S, Roy, S, Chall, S, Rahnamoun, A, Reverdy, C, Errasti, G, Delacroix, T. | | 登録日 | 2023-11-23 | | 公開日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | Computationally Driven Discovery and Characterization of SIRT3 Activating Compounds that Fully Recover Catalytic Activity under NAD+ Depletion
biorxiv, 2023
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8BL0
 | | Human Sirt6 in complex with the inhibitor S6023 and ADP-ribose | | 分子名称: | 3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonylbenzenesulfonamide, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | You, W, Steegborn, C. | | 登録日 | 2022-11-09 | | 公開日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen
To Be Published
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8BL1
 | | Human Sirt6 in complex with the inhibitor S6039 and ADP-ribose | | 分子名称: | 2-azanyl-5-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonyl-benzenesulfonamide, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | You, W, Steegborn, C. | | 登録日 | 2022-11-09 | | 公開日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen
To Be Published
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8OWZ
 | | Crystal structure of human Sirt2 in complex with a triazole-based SirReal | | 分子名称: | (R,R)-2,3-BUTANEDIOL, 1,2-ETHANEDIOL, 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide, ... | | 著者 | Friedrich, F, Zhang, L, Schiedel, M, Einsle, O, Jung, M. | | 登録日 | 2023-04-28 | | 公開日 | 2023-11-15 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Development of First-in-Class Dual Sirt2/HDAC6 Inhibitors as Molecular Tools for Dual Inhibition of Tubulin Deacetylation.
J.Med.Chem., 66, 2023
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8HLW
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8HLY
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7X3P
 | | Crystal structure of human SIRT5 in complex with diazirine inhibitor 9 | | 分子名称: | 5-[[(5~{S})-6-[[(1~{S})-1-(4-hydroxyphenyl)-2-oxidanylidene-2-(prop-2-ynylamino)ethyl]amino]-6-oxidanylidene-5-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]carbonylamino]hexyl]amino]-5-sulfanylidene-pentanoic acid, DI(HYDROXYETHYL)ETHER, NAD-dependent protein deacylase sirtuin-5, ... | | 著者 | Li, G.-B, Deng, J. | | 登録日 | 2022-03-01 | | 公開日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | Crystal structure of human SIRT5 in complex with diazirine inhibitor 9
To Be Published
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8BBK
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8AK5
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8AKB
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8AKF
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8AKD
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8AK6
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8AK9
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