Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T91959 | Target Info | |||
| Target Name | NAD-dependent deacetylase sirtuin-3 (SIRT3) | ||||
| Synonyms | hSIRT3; SIR2L3; SIR2-like protein 3; Regulatory protein SIR2 homolog 3 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | SIRT3 | ||||
| Biochemical Class | Sirtuin family. Class I subfamily | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | N6-Acetyl-L-lysine | Ligand Info | |||
| Canonical SMILES | CC(=O)NCCCCC(C(=O)O)N | ||||
| InChI | 1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 | ||||
| InChIKey | DTERQYGMUDWYAZ-ZETCQYMHSA-N | ||||
| PubChem Compound ID | 92832 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5Y4H Human SIRT3 in complex with halistanol sulfate | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [1] |
| PDB Sequence |
LSLQDVAELI
132 RARACQRVVV142 MVGAGISTPS152 GIPDQYDLPY175 PEAIFELPFF185 FHNPKPFFTL 195 AKELYPGNYK205 PNVTHYFLRL215 LHDKGLLLRL225 YTQNIDGLER235 VSGIPASKLV 245 EAHGTFASAT255 CTVCQRPFPG265 EDIRADVMAD275 RVPRCPVCTG285 VVKPDIVFFG 295 EPLPQRFLLH305 VVDFPMADLL315 LILGTSLEVE325 PFASLTEAVR335 SSVPRLLINR 345 DLVGPLAWHP355 RSRDVAQLGD365 VVHGVESLVE375 LLGWTEEMRD385 LVQRETG |
|||||
|
|
||||||
| PDB ID: 4C78 Complex of human Sirt3 with Bromo-Resveratrol and ACS2 peptide | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
KLSLQDVAEL
131 IRARACQRVV141 VMVGAGISTP151 SGIPDFRSDL173 PYPEAIFELP183 FFFHNPKPFF 193 TLAKELYPGN203 YKPNVTHYFL213 RLLHDKGLLL223 RLYTQNIDGL233 ERVSGIPASK 243 LVEAHGTFAS253 ATCTVCQRPF263 PGEDIRADVM273 ADRVPRCPVC283 TGVVKPDIVF 293 FGEPLPQRFL303 LHVVDFPMAD313 LLLILGTSLE323 VEPFASLTEA333 VRSSVPRLLI 343 NRDLVGPLAW353 HPRSRDVAQL363 GDVVHGVESL373 VELLGWTEEM383 RDLVQRETGK 393 L
|
|||||
|
|
||||||
| PDB ID: 4FVT Human SIRT3 bound to Ac-ACS peptide and Carba-NAD | ||||||
| Method | X-ray diffraction | Resolution | 2.47 Å | Mutation | No | [3] |
| PDB Sequence |
KLSLQDVAEL
131 IRARACQRVV141 VMVGAGISTP151 SGIPDFRSPG161 SGLYSNLQQY171 DLPYPEAIFE 181 LPFFFHNPKP191 FFTLAKELYP201 GNYKPNVTHY211 FLRLLHDKGL221 LLRLYTQNID 231 GLERVSGIPA241 SKLVEAHGTF251 ASATCTVCQR261 PFPGEDIRAD271 VMADRVPRCP 281 VCTGVVKPDI291 VFFGEPLPQR301 FLLHVVDFPM311 ADLLLILGTS321 LEVEPFASLT 331 EAVRSSVPRL341 LINRDLVGPL351 AWHPRSRDVA361 QLGDVVHGVE371 SLVELLGWTE 381 EMRDLVQRET391 GKLD
|
|||||
|
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Halistanol sulfates I and J, new SIRT1-3 inhibitory steroid sulfates from a marine sponge of the genus Halichondria. J Antibiot (Tokyo). 2018 Feb;71(2):273-278. | ||||
| REF 2 | Crystal structures of Sirt3 complexes with 4'-bromo-resveratrol reveal binding sites and inhibition mechanism. Chem Biol. 2013 Nov 21;20(11):1375-85. | ||||
| REF 3 | Synthesis of carba-NAD and the structures of its ternary complexes with SIRT3 and SIRT5. J Org Chem. 2012 Sep 7;77(17):7319-29. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.