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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
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
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
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
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
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
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
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
8OF4
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BU of 8of4 by Molmil
Nucleosome Bound human SIRT6 (Composite)
Descriptor: DNA (145-MER), Histone H2A type 1, Histone H2B, ...
Authors:Smirnova, E, Bignon, E, Schultz, P, Papai, G, Ben-Shem, A.
Deposit date:2023-03-13
Release date:2023-08-09
Last modified:2024-03-13
Method:ELECTRON MICROSCOPY (2.94 Å)
Cite:Binding to nucleosome poises human SIRT6 for histone H3 deacetylation.
Elife, 12, 2024
8I2B
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BU of 8i2b by Molmil
Human SIRT6 in complex with inhibitor 7702
Descriptor: N1-[[4-(4-aminophenyl)sulfanyl-3-(trifluoromethyl)phenyl]methoxy]benzene-1,4-dicarboxamide, NAD-dependent protein deacylase sirtuin-6, SULFATE ION, ...
Authors:Wang, Y.
Deposit date:2023-01-14
Release date:2024-01-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The SIRT6 in complex with inhibitor 7702
To Be Published
8HN9
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BU of 8hn9 by Molmil
Human SIRT3 Recognizing CCNE2K348la peptide
Descriptor: CCNE2 peptide, IMIDAZOLE, NAD-dependent protein deacetylase sirtuin-3, ...
Authors:Wang, Y, Ding, W.
Deposit date:2022-12-07
Release date:2023-05-10
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (3.7 Å)
Cite:SIRT3-dependent delactylation of cyclin E2 prevents hepatocellular carcinoma growth.
Embo Rep., 24, 2023
8HLY
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BU of 8hly by Molmil
Crystal structure of SIRT3 in complex with H3K23la peptide
Descriptor: (2S)-2-HYDROXYPROPANOIC ACID, 1,2-ETHANEDIOL, GLYCEROL, ...
Authors:Zhuming, F, Hao, Q.
Deposit date:2022-12-01
Release date:2023-09-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:Identification of SIRT3 as an eraser of H4K16la.
Iscience, 26, 2023
8HLW
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BU of 8hlw by Molmil
Crystal structure of SIRT3 in complex with H4K16la peptide
Descriptor: (2S)-2-HYDROXYPROPANOIC ACID, Histone H4 residues 20-27, NAD-dependent protein deacetylase sirtuin-3, ...
Authors:Zhuming, F, Hao, Q.
Deposit date:2022-12-01
Release date:2023-09-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Identification of SIRT3 as an eraser of H4K16la.
Iscience, 26, 2023
8GBN
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BU of 8gbn by Molmil
Structure of Apo Human SIRT5 P114T Mutant
Descriptor: 1,2-ETHANEDIOL, NAD-dependent protein deacylase sirtuin-5, mitochondrial, ...
Authors:Petrunak, E.M, Stuckey, J.A.
Deposit date:2023-02-26
Release date:2024-06-05
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Human SIRT5 variants with reduced stability and activity do not cause neuropathology in mice.
Iscience, 27, 2024
8GBL
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BU of 8gbl by Molmil
Structure of Apo Human SIRT5
Descriptor: NAD-dependent protein deacylase sirtuin-5, mitochondrial, ZINC ION
Authors:Petrunak, E.M, Stuckey, J.A.
Deposit date:2023-02-26
Release date:2024-06-05
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Human SIRT5 variants with reduced stability and activity do not cause neuropathology in mice.
Iscience, 27, 2024
8G57
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BU of 8g57 by Molmil
Structure of nucleosome-bound Sirtuin 6 deacetylase
Descriptor: DNA strand 1, DNA strand 2, Histone H2A type 1-B/E, ...
Authors:Chio, U.S, Rechiche, O, Bryll, A.R, Zhu, J, Feldman, J.L, Peterson, C.L, Tan, S, Armache, J.-P.
Deposit date:2023-02-11
Release date:2023-04-26
Last modified:2024-06-19
Method:ELECTRON MICROSCOPY (3.07 Å)
Cite:Cryo-EM structure of the human Sirtuin 6-nucleosome complex.
Sci Adv, 9, 2023
8F86
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BU of 8f86 by Molmil
SIRT6 bound to an H3K9Ac nucleosome
Descriptor: DNA (148-MER), Histone H2A type 1, Histone H2B, ...
Authors:Markert, J, Whedon, S, Wang, Z, Cole, P, Farnung, L.
Deposit date:2022-11-21
Release date:2023-04-05
Last modified:2024-03-13
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Structural Basis of Sirtuin 6-Catalyzed Nucleosome Deacetylation.
J.Am.Chem.Soc., 145, 2023
8CNO
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BU of 8cno by Molmil
Improved complex structure of human Sirtuin 6 with its inhibitor cis-resveratrol
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:You, W, Steegborn, C.
Deposit date:2023-02-23
Release date:2024-03-06
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen
To Be Published
8CNM
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BU of 8cnm by Molmil
Human Sirt6 in complex with the inhibitor S6020 and ADP-ribose
Descriptor: 1,2-ETHANEDIOL, 4-azanyl-~{N}-(4-oxidanylcyclohexyl)benzenesulfonamide, CHLORIDE ION, ...
Authors:You, W, Steegborn, C.
Deposit date:2023-02-23
Release date:2024-03-13
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen
To Be Published
8CCZ
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BU of 8ccz by Molmil
Crystal structure of human Sirt3 in complex with an inhibiting HIV1 Tat-37-59 peptide
Descriptor: NAD-dependent protein deacetylase sirtuin-3, mitochondrial, Protein Tat, ...
Authors:Adolph, R.S, Steegborn, C.
Deposit date:2023-01-28
Release date:2023-05-10
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Molecular Mechanism of Sirtuin 1 Inhibition by Human Immunodeficiency Virus 1 Tat Protein.
Life, 13, 2023
8CCW
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BU of 8ccw by Molmil
Crystal structure of human Sirt3 in complex with an acetylated HIV1 Tat-46-54 substrate peptide
Descriptor: NAD-dependent protein deacetylase sirtuin-3, mitochondrial, Protein Tat, ...
Authors:Adolph, R.S, Steegborn, C.
Deposit date:2023-01-27
Release date:2023-05-10
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Molecular Mechanism of Sirtuin 1 Inhibition by Human Immunodeficiency Virus 1 Tat Protein.
Life, 13, 2023
8BL1
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BU of 8bl1 by Molmil
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
8BL0
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BU of 8bl0 by Molmil
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
8BBK
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BU of 8bbk by Molmil
Crystal structure of human Sirt3 in complex with a fragment of the human AROS protein
Descriptor: Active regulator of SIRT1, NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ...
Authors:Steegborn, C, Weiss, S.
Deposit date:2022-10-13
Release date:2023-08-30
Method:X-RAY DIFFRACTION (3.27 Å)
Cite:Molecular Mechanism of Sirtuin 1 Modulation by the AROS Protein.
Int J Mol Sci, 23, 2022
8AKG
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BU of 8akg by Molmil
Human Sirt6 in complex with ADP-ribose and fragment 4-amino-6-chlorobenzene-1,3-disulfonamide
Descriptor: 1,2-ETHANEDIOL, 4-AMINO-6-CHLOROBENZENE-1,3-DISULFONAMIDE, CHLORIDE ION, ...
Authors:You, W, Steegborn, C.
Deposit date:2022-07-29
Release date:2023-08-16
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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