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5FYQ
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BU of 5fyq by Molmil
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
6ENX
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BU of 6enx by Molmil
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
6EQS
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BU of 6eqs by Molmil
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
5MAT
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BU of 5mat by Molmil
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
5MAR
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BU of 5mar by Molmil
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
6FKZ
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BU of 6fkz by Molmil
Crystal structure of zebrafish Sirtuin 5 in complex with 3-(phenylthio)succinyl-CPS1 peptide
Descriptor: 3(R)-(phenylthio)succinyl-CPS1 peptide, 3(S)-(phenylthio)succinyl-CPS1 peptide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Pannek, M, Steegborn, C.
Deposit date:2018-01-25
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Potent and Selective Inhibitors of Human Sirtuin 5.
J. Med. Chem., 61, 2018
8XE7
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BU of 8xe7 by Molmil
Crystal structure of human Sirt2 without Sirt2-specific insertion
Descriptor: NAD-dependent protein deacetylase sirtuin-2, ZINC ION
Authors:Konuma, T, Akashi, S.
Deposit date:2023-12-11
Release date:2024-05-22
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Biophysical insights into the dimer formation of human Sirtuin 2.
Protein Sci., 33, 2024
5MFP
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BU of 5mfp by Molmil
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
6FLG
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BU of 6flg by Molmil
Crystal structure of zebrafish Sirtuin 5 in complex with 3(S)-(naphthylthio)succinyl-CPS1 peptide
Descriptor: 1,2-ETHANEDIOL, 3(S)-(naphthylthio)succinyl-CPS1 peptide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Pannek, M, Steegborn, C.
Deposit date:2018-01-25
Release date:2018-04-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Potent and Selective Inhibitors of Human Sirtuin 5.
J. Med. Chem., 61, 2018
5H4D
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BU of 5h4d by Molmil
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
8TGP
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BU of 8tgp by Molmil
Crystal structure of SIRT2 with FAM-PEG4-H4K16(myristoyl) peptide
Descriptor: H4K16(myristoyl) peptide, MYRISTIC ACID, NAD-dependent protein deacetylase sirtuin-2, ...
Authors:Nicely, N.I, Weiser, B.P.
Deposit date:2023-07-12
Release date:2024-01-24
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Effects of Dimerization on the Deacylase Activities of Human SIRT2.
Biochemistry, 62, 2023
6FKY
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BU of 6fky by Molmil
Crystal structure of zebrafish Sirtuin 5 in complex with 3-(benzylthio)succinyl-CPS1 peptide
Descriptor: (2~{R})-2-(phenylmethylsulfanyl)butanedioic acid, (2~{S})-2-(phenylmethylsulfanyl)butanedioic acid, 1,2-ETHANEDIOL, ...
Authors:Pannek, M, Steegborn, C.
Deposit date:2018-01-25
Release date:2018-03-21
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.98 Å)
Cite:Potent and Selective Inhibitors of Human Sirtuin 5.
J. Med. Chem., 61, 2018
8OWZ
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BU of 8owz by Molmil
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
6HOY
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BU of 6hoy by Molmil
Human Sirt6 in complex with ADP-ribose and the inhibitor trichostatin A
Descriptor: 1,2-ETHANEDIOL, NAD-dependent protein deacetylase sirtuin-6, SULFATE ION, ...
Authors:You, W, Steegborn, C.
Deposit date:2018-09-18
Release date:2018-11-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Basis of Sirtuin 6 Inhibition by the Hydroxamate Trichostatin A: Implications for Protein Deacylase Drug Development.
J.Med.Chem., 61, 2018
8PY3
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BU of 8py3 by Molmil
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
5G4C
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BU of 5g4c by Molmil
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
8V15
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BU of 8v15 by Molmil
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
8V2N
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BU of 8v2n by Molmil
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
9CBT
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BU of 9cbt by Molmil
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
9G7H
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BU of 9g7h by Molmil
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
1SZD
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BU of 1szd by Molmil
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
7BOS
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BU of 7bos by Molmil
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
7BOT
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BU of 7bot by Molmil
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
1S5P
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BU of 1s5p by Molmil
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
7CL0
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BU of 7cl0 by Molmil
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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