5FYQ
 
 | | Sirt2 in complex with a 13-mer trifluoroacetylated Ran peptide | | Descriptor: | NAD-DEPENDENT PROTEIN DEACETYLASE SIRTUIN-2, RAN AA 31-43, SULFATE ION, ... | | Authors: | Knyphausen, P, de Boor, S, Scislowski, L, Extra, A, Baldus, L, Schacherl, M, Baumann, U, Neundorf, I, Lammers, M. | | Deposit date: | 2016-03-09 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Insights Into Lysine-Deacetylation of Natively Folded Substrate Proteins by Sirtuins.
J.Biol.Chem., 291, 2016
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6ENX
 | | Zebrafish Sirt5 in complex with stalled bicyclic intermediate of inhibitory compound 10 | | Descriptor: | 4-[(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]-2-[[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]butanoic acid, DIMETHYL SULFOXIDE, NAD-dependent protein deacylase sirtuin-5, ... | | Authors: | Pannek, M, Steegborn, C. | | Deposit date: | 2017-10-06 | | Release date: | 2017-11-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Mechanism-Based Inhibitors of the Human Sirtuin 5 Deacylase: Structure-Activity Relationship, Biostructural, and Kinetic Insight.
Angew. Chem. Int. Ed. Engl., 56, 2017
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6EQS
 | | Human Sirt5 in complex with stalled peptidylimidate intermediate of inhibitory compound 29 | | Descriptor: | 1,2-ETHANEDIOL, 1,3-BUTANEDIOL, 3-[[(~{Z})-~{C}-[(2~{R},3~{R},4~{S},5~{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]-3,4-bis(oxidanyl)oxolan-2-yl]sulfanyl-~{N}-[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]carbonimidoyl]amino]propanoic acid, ... | | Authors: | Pannek, M, Steegborn, C. | | Deposit date: | 2017-10-15 | | Release date: | 2017-11-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Mechanism-Based Inhibitors of the Human Sirtuin 5 Deacylase: Structure-Activity Relationship, Biostructural, and Kinetic Insight.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5MAT
 | | Structure of human Sirtuin 2 in complex with a selective thienopyrimidinone based inhibitor | | Descriptor: | (7~{R})-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-[(4-methoxynaphthalen-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one, HEXAETHYLENE GLYCOL, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Moniot, S, Steegborn, C. | | Deposit date: | 2016-11-04 | | Release date: | 2017-02-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.069 Å) | | Cite: | Thienopyrimidinone Based Sirtuin-2 (SIRT2)-Selective Inhibitors Bind in the Ligand Induced Selectivity Pocket.
J. Med. Chem., 60, 2017
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5MAR
 | | Structure of human SIRT2 in complex with 1,2,4-Oxadiazole inhibitor and ADP ribose. | | Descriptor: | 1,2-ETHANEDIOL, 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol, ACETATE ION, ... | | Authors: | Moniot, S, Steegborn, C. | | Deposit date: | 2016-11-04 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Development of 1,2,4-Oxadiazoles as Potent and Selective Inhibitors of the Human Deacetylase Sirtuin 2: Structure-Activity Relationship, X-ray Crystal Structure, and Anticancer Activity.
J. Med. Chem., 60, 2017
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6FKZ
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8XE7
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5MFP
 | | Human Sirt6 in complex with activator UBCS58 | | Descriptor: | 1,2-ETHANEDIOL, 4-pyridin-3-ylpyrrolo[1,2-a]quinoxaline, NAD-dependent protein deacetylase sirtuin-6, ... | | Authors: | Steegborn, C, You, W, Kambach, C. | | Deposit date: | 2016-11-18 | | Release date: | 2016-12-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structural Basis of Sirtuin 6 Activation by Synthetic Small Molecules.
Angew. Chem. Int. Ed. Engl., 56, 2017
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6FLG
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5H4D
 | | Crystal structure of hSIRT3 in complex with a specific agonist Amiodarone hydrochloride | | Descriptor: | (2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone, 7-AMINO-4-METHYL-CHROMEN-2-ONE, ARG-HIS-LYS, ... | | Authors: | Zhang, S, Fu, L, Liu, J, Liu, B. | | Deposit date: | 2016-10-31 | | Release date: | 2017-11-08 | | Last modified: | 2023-04-05 | | Method: | X-RAY DIFFRACTION (3.21 Å) | | Cite: | Crystal structure of hSIRT3 in complex with a specific agonist Amiodarone hydrochloride
To Be Published
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8TGP
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6FKY
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8OWZ
 | | Crystal structure of human Sirt2 in complex with a triazole-based SirReal | | Descriptor: | (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, ... | | Authors: | Friedrich, F, Zhang, L, Schiedel, M, Einsle, O, Jung, M. | | Deposit date: | 2023-04-28 | | Release date: | 2023-11-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | 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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6HOY
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8PY3
 | | Crystal structure of human Sirt2 in complex with a 1,2,4-oxadiazole based inhibitor | | Descriptor: | 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, ... | | Authors: | Friedrich, F, Colcerasa, A, Einsle, O, Jung, M. | | Deposit date: | 2023-07-24 | | Release date: | 2024-06-19 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | 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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5G4C
 | | Human SIRT2 catalyse short chain fatty acyl lysine | | Descriptor: | CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, NAD-DEPENDENT PROTEIN DEACETYLASE SIRTUIN-2, SIRT2, ... | | Authors: | Wang, Y. | | Deposit date: | 2016-05-09 | | Release date: | 2017-05-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | SIRT2 Reverses 4-Oxononanoyl Lysine Modification on Histones.
J. Am. Chem. Soc., 138, 2016
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8V15
 | | Human SIRT3 bound to p53-AMC peptide, Carba-NAD, and Honokiol | | Descriptor: | (1P)-3',5-di(prop-2-en-1-yl)[1,1'-biphenyl]-2,4'-diol, CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, GLN-PRO-LYS-FDL, ... | | Authors: | 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. | | Deposit date: | 2023-11-19 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 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 | | Descriptor: | CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, GLN-PRO-LYS-FDL, NAD-dependent protein deacetylase sirtuin-3, ... | | Authors: | 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. | | Deposit date: | 2023-11-23 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Computationally Driven Discovery and Characterization of SIRT3 Activating Compounds that Fully Recover Catalytic Activity under NAD+ Depletion
biorxiv, 2023
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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 | | Descriptor: | (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, ... | | Authors: | Fenwick, M.K, Young, H.J, Lin, H. | | Deposit date: | 2024-06-20 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 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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9G7H
 | | Human Sirt6 in complex with ADP-ribose and the inhibitor 2-Pr | | Descriptor: | 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, ... | | Authors: | You, W, Steegborn, C. | | Deposit date: | 2024-07-21 | | Release date: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | 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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1SZD
 | | Structural basis for nicotinamide cleavage and ADP-ribose transfer by NAD+-dependent Sir2 histone/protein deacetylases | | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Zhao, K, Harshaw, R, Chai, X, Marmorstein, R. | | Deposit date: | 2004-04-05 | | Release date: | 2004-06-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural basis for nicotinamide cleavage and ADP-ribose transfer by NAD(+)-dependent Sir2 histone/protein deacetylases.
Proc.Natl.Acad.Sci.Usa, 101, 2004
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7BOS
 | | Human SIRT2 in complex with myristoyl thiourea inhibitor, No.13 | | Descriptor: | Myristoyl thiourea inhibitor, No.13, N-dodecylmethanethioamide, ... | | Authors: | Kudo, N, Olsen, C.A, Minoru, Y. | | Deposit date: | 2020-03-19 | | Release date: | 2021-03-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Mechanism-based inhibitors of SIRT2: structure-activity relationship, X-ray structures, target engagement, regulation of alpha-tubulin acetylation and inhibition of breast cancer cell migration.
Rsc Chem Biol, 2, 2021
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7BOT
 | | Human SIRT2 in complex with myristoyl thiourea inhibitor, No.23 | | Descriptor: | N-dodecylmethanethioamide, NAD-dependent protein deacetylase sirtuin-2, ZINC ION, ... | | Authors: | Kudo, N, Olsen, C.A, Minoru, Y. | | Deposit date: | 2020-03-19 | | Release date: | 2021-03-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Mechanism-based inhibitors of SIRT2: structure-activity relationship, X-ray structures, target engagement, regulation of alpha-tubulin acetylation and inhibition of breast cancer cell migration.
Rsc Chem Biol, 2, 2021
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1S5P
 | | Structure and substrate binding properties of cobB, a Sir2 homolog protein deacetylase from Eschericia coli. | | Descriptor: | HISTONE H4 (RESIDUES 12-19), NAD-dependent deacetylase, ZINC ION | | Authors: | Zhao, K, Chai, X, Marmorstein, R. | | Deposit date: | 2004-01-21 | | Release date: | 2004-03-23 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structure and Substrate Binding Properties of cobB, a Sir2 Homolog Protein Deacetylase from Eschericia coli.
J.Mol.Biol., 337, 2004
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7CL0
 | | Crystal structure of human SIRT6 | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NAD-dependent protein deacetylase sirtuin-6, ... | | Authors: | Song, K, Zhang, J. | | Deposit date: | 2020-07-20 | | Release date: | 2021-02-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Reply to: Binding site for MDL-801 on SIRT6.
Nat.Chem.Biol., 17, 2021
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