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Structure paper

TitleEx-527 Inhibits Sirtuins by Exploiting Their Unique Nad+-Dependent Deacetylation Mechanism
Journal, issue, pagesProc. Natl. Acad. Sci. USA, Vol. 110, Page E2772-, Year 2013
Publish dateJun 24, 2013 (structure data deposition date)
AuthorsGertz, M. / Fischer, F. / Nguyen, G.T.T. / Lakshminarasimhan, M. / Schutkowski, M. / Weyand, M. / Steegborn, C.
External linksProc. Natl. Acad. Sci. USA / PubMed:23840057
MethodsX-ray diffraction
Resolution1.9 - 3.3 Å
Structure data

PDB-4buz:
SIR2 COMPLEX STRUCTURE MIXTURE OF EX-527 INHIBITOR AND REACTION PRODUCTS OR OF REACTION SUBSTRATES P53 PEPTIDE AND NAD
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-4bv2:
CRYSTAL STRUCTURE OF SIR2 IN COMPLEX WITH THE INHIBITOR EX-527, 2'-O-ACETYL-ADP-RIBOSE AND DEACETYLATED P53-PEPTIDE
Method: X-RAY DIFFRACTION / Resolution: 3.3 Å

PDB-4bv3:
CRYSTAL STRUCTURE OF SIRT3 IN COMPLEX WITH THE INHIBITOR EX-527 AND NAD
Method: X-RAY DIFFRACTION / Resolution: 2.0 Å

PDB-4bvb:
CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH THE INHIBITOR EX-527 AND ADP-RIBOSE
Method: X-RAY DIFFRACTION / Resolution: 2.0 Å

PDB-4bve:
CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH THIOALKYLIMIDATE FORMED FROM THIO-ACETYL-LYSINE ACS2-PEPTIDE
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-4bvf:
CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH THIOALKYLIMIDATE FORMED FROM THIO-ACETYL-LYSINE ACS2-PEPTIDE CRYSTALLIZED IN PRESENCE OF THE INHIBITOR EX-527
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-4bvg:
CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH NATIVE ALKYLIMIDATE FORMED FROM ACETYL-LYSINE ACS2-PEPTIDE CRYSTALLIZED IN PRESENCE OF THE INHIBITOR EX-527
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-4bvh:
CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH THE INHIBITOR EX-527 AND 2'-O-ACETYL-ADP-RIBOSE
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

Chemicals

ChemComp-OCZ:
(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carboxamide

ChemComp-NAD:
NICOTINAMIDE-ADENINE-DINUCLEOTIDE / NAD*YM / Nicotinamide adenine dinucleotide

ChemComp-OAD:
2'-O-ACETYL ADENOSINE-5-DIPHOSPHORIBOSE

ChemComp-ZN:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL / Ethylene glycol

ChemComp-HOH:
WATER / Water

ChemComp-APR:
ADENOSINE-5-DIPHOSPHORIBOSE

ChemComp-NO3:
NITRATE ION / Nitrate

ChemComp-GOL:
GLYCEROL / Glycerol

ChemComp-NA:
Unknown entry

ChemComp-CL:
Unknown entry / Chloride

ChemComp-AR6:
[(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER / Diethylene glycol

ChemComp-SO4:
SULFATE ION / Sulfate

ChemComp-XYQ:
(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL ACETATE

Source
  • thermotoga maritima (bacteria)
  • homo sapiens (human)
KeywordsHYDROLASE / NAD-DEPENDENT DEACETYLASE / SIRTUIN / INHIBITOR COMPLEX / EX-527 / RUNNING REACTION / ACETYLATED ADP-RIBOSE / HYDROLASE-HYDROLASE / INHIBITOR / ADP-RIBOSE / HYDROLASE/LIGASE / HYDROLASE-LIGASE COMPLEX / THIO-INTERMEDIATE / NATIVE INTERMEDIATE

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