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 | (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide | Ligand Info | |||
| Canonical SMILES | C1CC(C2=C(C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N | ||||
| InChI | 1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)/t9-/m0/s1 | ||||
| InChIKey | FUZYTVDVLBBXDL-VIFPVBQESA-N | ||||
| PubChem Compound ID | 707029 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4BVH CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH THE INHIBITOR EX-527 AND 2'-O-ACETYL-ADP-RIBOSE | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
GKLSLQDVAE
130 LIRARACQRV140 VVMVGAGIST150 PSGIPDFRSP160 GSGLYSNLQQ170 YDLPYPEAIF 180 ELPFFFHNPK190 PFFTLAKELY200 PGNYKPNVTH210 YFLRLLHDKG220 LLLRLYTQNI 230 DGLERVSGIP240 ASKLVEAHGT250 FASATCTVCQ260 RPFPGEDIRA270 DVMADRVPRC 280 PVCTGVVKPD290 IVFFGEPLPQ300 RFLLHVVDFP310 MADLLLILGT320 SLEVEPFASL 330 TEAVRSSVPR340 LLINRDLVGP350 LAWHPRSRDV360 AQLGDVVHGV370 ESLVELLGWT 380 EEMRDLVQRE390 TG
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| PDB ID: 4BV3 CRYSTAL STRUCTURE OF SIRT3 IN COMPLEX WITH THE INHIBITOR EX-527 AND NAD | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| 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
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| PDB ID: 4BVB CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH THE INHIBITOR EX-527 AND ADP-RIBOSE | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| 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 GKL
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Ex-527 inhibits Sirtuins by exploiting their unique NAD+-dependent deacetylation mechanism. Proc Natl Acad Sci U S A. 2013 Jul 23;110(30):E2772-81. | ||||
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