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MTH1859
Descriptor:	MTH1895
Authors:	Ye, H, Steegborn, C, Wu, H, Northeast Structural Genomics Consortium (NESG)
Deposit date:	2003-06-09
Release date:	2003-08-12
Last modified:	2024-02-14
Method:	X-RAY DIFFRACTION (3.15 Å)
Cite:	Crystal structure of the putative adapter protein MTH1859. J.Struct.Biol., 148, 2004

6XVW

Catalytic domain of human PARP-1 in complex with the inhibitor MC2050
Descriptor:	1,2-ETHANEDIOL, 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{H}-quinazolin-4-one, NICKEL (II) ION, ...
Authors:	Pfahler, J, Steegborn, C.
Deposit date:	2020-01-22
Release date:	2020-06-03
Last modified:	2024-01-24
Method:	X-RAY DIFFRACTION (2 Å)
Cite:	From PARP1 to TNKS2 Inhibition: A Structure-Based Approach. Acs Med.Chem.Lett., 11, 2020

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

4UST

Crystal structure of human soluble Adenylyl Cyclase with pyrophosphate resulting from soaking with GTP and Magnesium
Descriptor:	1,2-ETHANEDIOL, ACETATE ION, ADENYLATE CYCLASE TYPE 10, ...
Authors:	Kleinboelting, S, Steegborn, C.
Deposit date:	2014-07-13
Release date:	2014-07-30
Last modified:	2024-01-10
Method:	X-RAY DIFFRACTION (1.9 Å)
Cite:	Structural Analysis of Human Soluble Adenylyl Cyclase and Crystal Structures of its Nucleotide Complexes -Implications for Cyclase Catalysis and Evolution. FEBS J., 281, 2014

6XV1

Human Sirt6 13-308 in complex with ADP-ribose and the activator MDL-801
Descriptor:	5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid, NAD-dependent protein deacetylase sirtuin-6, SULFATE ION, ...
Authors:	You, W, Steegborn, C.
Deposit date:	2020-01-21
Release date:	2020-10-28
Last modified:	2024-01-24
Method:	X-RAY DIFFRACTION (1.95 Å)
Cite:	Binding site for activator MDL-801 on SIRT6. Nat.Chem.Biol., 17, 2021

6YII

Crystal structure of a Class III adenylyl cyclase-like ATP-binding protein from Pseudomonas aeruginosa
Descriptor:	ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, MAGNESIUM ION, ...
Authors:	Moniot, S, Steegborn, C.
Deposit date:	2020-04-01
Release date:	2020-06-17
Last modified:	2024-05-15
Method:	X-RAY DIFFRACTION (1.44 Å)
Cite:	Crystal structure of a class III adenylyl cyclase-like ATP-binding protein from Pseudomonas aeruginosa. J.Struct.Biol., 211, 2020

6YP4

Putative adenylyl cyclase HpAC1 from Hippeastrum reveals a dominant triphophatase activity
Descriptor:	1,2-ETHANEDIOL, Adenylate cyclase, CHLORIDE ION, ...
Authors:	Kleinboelting, S, Steegborn, C.
Deposit date:	2020-04-15
Release date:	2020-11-04
Last modified:	2024-01-24
Method:	X-RAY DIFFRACTION (1.945411 Å)
Cite:	Crystal structure and enzymatic characterization of the putative adenylyl cyclase HpAC1 from Hippeastrum reveal dominant triphosphatase activity. J.Struct.Biol., 212, 2020

6XVG

Human Sirt6 3-318 in complex with ADP-ribose and the activator MDL-801
Descriptor:	5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid, GLYCEROL, NAD-dependent protein deacetylase sirtuin-6, ...
Authors:	You, W, Steegborn, C.
Deposit date:	2020-01-22
Release date:	2020-10-28
Last modified:	2024-01-24
Method:	X-RAY DIFFRACTION (2.1 Å)
Cite:	Binding site for activator MDL-801 on SIRT6. Nat.Chem.Biol., 17, 2021

6XV6

Human Sirt6 3-318 in complex with ADP-ribose
Descriptor:	GLYCEROL, NAD-dependent protein deacetylase sirtuin-6, NICOTINAMIDE, ...
Authors:	You, W, Steegborn, C.
Deposit date:	2020-01-21
Release date:	2020-10-28
Last modified:	2024-01-24
Method:	X-RAY DIFFRACTION (1.75 Å)
Cite:	Binding site for activator MDL-801 on SIRT6. Nat.Chem.Biol., 17, 2021

6XUY

Human Sirt6 13-308 in complex with ADP-ribose
Descriptor:	NAD-dependent protein deacetylase sirtuin-6, SULFATE ION, TRIETHYLENE GLYCOL, ...
Authors:	You, W, Steegborn, C.
Deposit date:	2020-01-21
Release date:	2020-10-28
Last modified:	2024-01-24
Method:	X-RAY DIFFRACTION (2.13 Å)
Cite:	Binding site for activator MDL-801 on SIRT6. Nat.Chem.Biol., 17, 2021

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

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

5OJN

Sirtuin 4 from Xenopus tropicalis in complex with thioacetyl-ADP-ribose
Descriptor:	NAD-dependent protein deacylase, ZINC ION, thioacetyl-ADP-ribose
Authors:	Pannek, M, Steegborn, C.
Deposit date:	2017-07-22
Release date:	2017-11-29
Last modified:	2024-10-16
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Crystal structures of the mitochondrial deacylase Sirtuin 4 reveal isoform-specific acyl recognition and regulation features. Nat Commun, 8, 2017

4CLF

Crystal structure of human soluble Adenylyl Cyclase (Apo form)
Descriptor:	ACETATE ION, ADENYLATE CYCLASE TYPE 10, GLYCEROL
Authors:	Kleinboelting, S, Moniot, S, Weyand, M, Steegborn, C.
Deposit date:	2014-01-14
Release date:	2014-03-05
Last modified:	2019-04-03
Method:	X-RAY DIFFRACTION (1.7 Å)
Cite:	Crystal Structures of Human Soluble Adenylyl Cyclase Reveal Mechanisms of Catalysis and of its Activation Through Bicarbonate. Proc.Natl.Acad.Sci.USA, 111, 2014

8AK5

Human Sirt6 in complex with ADP-ribose and fragment pyroglutamic acid
Descriptor:	1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NAD-dependent protein deacetylase sirtuin-6, ...
Authors:	You, W, Steegborn, C.
Deposit date:	2022-07-29
Release date:	2023-08-16
Method:	X-RAY DIFFRACTION (2.12 Å)
Cite:	Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen To Be Published

8AKB

Human Sirt6 in complex with ADP-ribose and fragment 4-nitrocatechol
Descriptor:	1,2-ETHANEDIOL, 4-NITROCATECHOL, DI(HYDROXYETHYL)ETHER, ...
Authors:	You, W, Steegborn, C.
Deposit date:	2022-07-29
Release date:	2023-08-16
Method:	X-RAY DIFFRACTION (2.13 Å)
Cite:	Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen To Be Published

8AKF

Human Sirt6 in complex with ADP-ribose and fragment 3-aminobenzamide
Descriptor:	1,2-ETHANEDIOL, 3-aminobenzamide, CHLORIDE ION, ...
Authors:	You, W, Steegborn, C.
Deposit date:	2022-07-29
Release date:	2023-08-16
Method:	X-RAY DIFFRACTION (1.97 Å)
Cite:	Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen To Be Published

8ANC

14-3-3 sigma sirtuin-3 phospho-peptide complex
Descriptor:	14-3-3 protein sigma, CALCIUM ION, CHLORIDE ION, ...
Authors:	Weyand, M, Steegborn, C, Debbert, L.
Deposit date:	2022-08-05
Release date:	2023-08-16
Last modified:	2024-10-23
Method:	X-RAY DIFFRACTION (1.11 Å)
Cite:	14-3-3 sigma sirtuin-3 phospho-peptide complex To Be Published

8AKD

Human Sirt6 in complex with ADP-ribose and fragment 1-methyl-L-histidine
Descriptor:	4-METHYL-HISTIDINE, DI(HYDROXYETHYL)ETHER, NAD-dependent protein deacetylase sirtuin-6, ...
Authors:	You, W, Steegborn, C.
Deposit date:	2022-07-29
Release date:	2023-08-16
Method:	X-RAY DIFFRACTION (1.76 Å)
Cite:	Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen To Be Published

8AKE

Human Sirt6 in complex with ADP-ribose and fragment nicotinamide
Descriptor:	1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NAD-dependent protein deacetylase sirtuin-6, ...
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

8ANB

14-3-3 sigma sirtuin-1 phospho-peptide complex
Descriptor:	14-3-3 protein sigma, CHLORIDE ION, MAGNESIUM ION, ...
Authors:	Weyand, M, Steegborn, C, Debbert, L.
Deposit date:	2022-08-05
Release date:	2023-08-16
Last modified:	2024-10-16
Method:	X-RAY DIFFRACTION (1.64 Å)
Cite:	14-3-3 sigma sirtuin-1 phospho-peptide complex To Be Published

8AK8

Human Sirt6 in complex with ADP-ribose and fragment 4-hydroxybenzamide
Descriptor:	4-HYDROXYBENZAMIDE, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:	You, W, Steegborn, C.
Deposit date:	2022-07-29
Release date:	2023-08-16
Method:	X-RAY DIFFRACTION (1.73 Å)
Cite:	Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen To Be Published

8AKG

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

8AK7

Human Sirt6 in complex with ADP-ribose and fragment 6-O-methylguanine
Descriptor:	1,2-ETHANEDIOL, 6-O-methylguanine, CHLORIDE ION, ...
Authors:	You, W, Steegborn, C.
Deposit date:	2022-07-29
Release date:	2023-08-16
Method:	X-RAY DIFFRACTION (1.81 Å)
Cite:	Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen To Be Published

8AK6

Human Sirt6 in complex with ADP-ribose and fragment sulfamethoxazole
Descriptor:	1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NAD-dependent protein deacetylase sirtuin-6, ...
Authors:	You, W, Steegborn, C.
Deposit date:	2022-07-29
Release date:	2023-08-16
Method:	X-RAY DIFFRACTION (1.98 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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