Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Amiodarone | Ligand Info | |||||
| Structure Description | Crystal structure of human SIRT3 in complex with compound (2-butylbenzofuran-3-yl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)methanone | PDB:4O8Z | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
KLSLQDVAEL
131 IRARACQRVV141 VMVGAGISTP151 SGIPDFSPGS162 GLYSNLQQYD172 LPYPEAIFEL 182 PFFFHNPKPF192 FTLAKELYPG202 NYKPNVTHYF212 LRLLHDKGLL222 LRLYTQNIDG 232 LERVSGIPAS242 KLVEAHGTFA252 SATCTVCQRP262 FPGEDIRADV272 MADRVPRCPV 282 CTGVVKPDIV292 FFGEPLPQRF302 LLHVVDFPMA312 DLLLILGTSL322 EVEPFASLTE 332 AVRSSVPRLL342 INRDLVGPLA352 WHPRSRDVAQ362 LGDVVHGVES372 LVELLGWTEE 382 MRDLVQRETG392 KL
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Norleucine | Ligand Info | |||||
| Structure Description | Human SIRT3 bound to Ac-ACS peptide and Carba-NAD | PDB:4FVT | ||||
| Method | X-ray diffraction | Resolution | 2.47 Å | Mutation | No | [2] |
| 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
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| Ligand Name: Adenosine-5-diphosphoribose | Ligand Info | |||||
| Structure Description | Structure of human SIRT3 in complex with ADP-ribose | PDB:4BN4 | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AR6 or .AR62 or .AR63 or :3AR6;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:156 or .A:157 or .A:158 or .A:159 or .A:165 or .A:177 or .A:180 or .A:228 or .A:229 or .A:230 or .A:248 or .A:294 or .A:319 or .A:320 or .A:321 or .A:322 or .A:323 or .A:324 or .A:343 or .A:344 or .A:345 or .A:346 or .A:348 or .A:364 or .A:365 or .A:366 or .A:367; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY145
2.597
ALA146
2.041
GLY147
2.341
THR150
1.890
PRO151
3.367
ASP156
2.102
PHE157
2.166
ARG158
1.914
SER159
3.139
TYR165
2.267
GLU177
4.133
PHE180
3.448
GLN228
2.537
ASN229
3.676
ILE230
4.520
HIS248
2.158
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Adenosine-5-diphosphoribose | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF SIRT3 IN COMPLEX WITH THE INHIBITOR EX-527 AND NAD | PDB:4BV3 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .APR or .APR2 or .APR3 or :3APR;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:156 or .A:157 or .A:158 or .A:159 or .A:165 or .A:180 or .A:228 or .A:229 or .A:248 or .A:294 or .A:319 or .A:320 or .A:321 or .A:322 or .A:323 or .A:324 or .A:344 or .A:345 or .A:346 or .A:348 or .A:364 or .A:365 or .A:366 or .A:367; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY145
3.071
ALA146
2.538
GLY147
3.410
THR150
2.847
PRO151
4.195
ASP156
3.291
PHE157
2.992
ARG158
2.906
SER159
3.842
TYR165
3.732
PHE180
4.907
GLN228
3.808
ASN229
4.102
HIS248
2.888
PHE294
3.361
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| Ligand Name: Nicotinamide-Adenine-Dinucleotide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF SIRT3 IN COMPLEX WITH THE INHIBITOR EX-527 AND NAD | PDB:4BV3 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAD or .NAD2 or .NAD3 or :3NAD;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:156 or .A:157 or .A:158 or .A:159 or .A:165 or .A:180 or .A:228 or .A:229 or .A:248 or .A:292 or .A:293 or .A:294 or .A:319 or .A:320 or .A:321 or .A:322 or .A:323 or .A:324 or .A:344 or .A:345 or .A:346 or .A:348 or .A:364 or .A:365 or .A:366; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY145
3.264
ALA146
2.779
GLY147
3.439
THR150
2.895
PRO151
4.148
ASP156
3.186
PHE157
2.880
ARG158
1.344
SER159
4.052
TYR165
2.558
PHE180
3.639
GLN228
3.959
ASN229
4.133
HIS248
3.410
VAL292
3.239
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Piceatannol | Ligand Info | |||||
| Structure Description | Crystal structure of human Sirt3 in complex with Fluor-de-Lys peptide and piceatannol | PDB:4HD8 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [5] |
| PDB Sequence |
KLSLQDVAEL
131 IRARACQRVV141 VMVGAGISTP151 SGIPDFQYDL173 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
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PIT or .PIT2 or .PIT3 or :3PIT;style chemicals stick;color identity;select .A:177 or .A:181 or .A:182 or .A:183 or .A:294 or .A:295; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: SRT1720 | Ligand Info | |||||
| Structure Description | Structure of human SIRT3 in complex with SRT1720 inhibitor | PDB:4BN5 | ||||
| Method | X-ray diffraction | Resolution | 3.25 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 GKL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SR7 or .SR72 or .SR73 or :3SR7;style chemicals stick;color identity;select .A:154 or .A:155 or .A:156 or .A:157 or .A:158 or .A:164 or .A:177 or .A:180 or .A:195 or .A:199 or .A:230 or .A:248 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296 or .A:298 or .A:324 or .A:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE154
4.365
PRO155
3.107
ASP156
3.612
PHE157
3.132
ARG158
3.395
LEU164
4.478
GLU177
3.390
PHE180
3.521
LEU195
3.842
LEU199
3.841
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| Ligand Name: crotylaldehyde | Ligand Info | |||||
| Structure Description | Human SIRT3 Recognizing H3K4cr | PDB:6ISO | ||||
| Method | X-ray diffraction | Resolution | 2.95 Å | Mutation | No | [6] |
| PDB Sequence |
GKLSLQDVAE
130 LIRARACQRV140 VVMVGAGIST150 PSGIPDFRSP160 YSNLQQYDLP174 YPEAIFELPF 184 FFHNPKPFFT194 LAKELYPGNY204 KPNVTHYFLR214 LLHDKGLLLR224 LYTQNIDGLE 234 RVSGIPASKL244 VEAHGTFASA254 TCTVCQRPFP264 GEDIRADVMA274 DRVPRCPVCT 284 GVVKPDIVFF294 GEPLPQRFLL304 HVVDFPMADL314 LLILGTSLEV324 EPFASLTEAV 334 RSSVPRLLIN344 RDLVGPLAWH354 PRSRDVAQLG364 DVVHGVESLV374 ELLGWTEEMR 384 DLVQRETGKL394
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CRD or .CRD2 or .CRD3 or :3CRD;style chemicals stick;color identity;select .A:180 or .A:228 or .A:230 or .A:248 or .A:291 or .A:292 or .A:294 or .A:324; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Carba-Nicotinamide-Adenine-Dinucleotide | Ligand Info | |||||
| Structure Description | Human SIRT3 bound to Ac-ACS peptide and Carba-NAD | PDB:4FVT | ||||
| Method | X-ray diffraction | Resolution | 2.47 Å | Mutation | No | [2] |
| 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
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CNA or .CNA2 or .CNA3 or :3CNA;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:149 or .A:150 or .A:151 or .A:154 or .A:155 or .A:156 or .A:157 or .A:180 or .A:199 or .A:228 or .A:229 or .A:230 or .A:231 or .A:248 or .A:294 or .A:319 or .A:320 or .A:321 or .A:322 or .A:323 or .A:324 or .A:344 or .A:345 or .A:346 or .A:348 or .A:364 or .A:365 or .A:366; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY145
3.295
ALA146
2.885
GLY147
3.390
SER149
4.248
THR150
2.995
PRO151
4.235
ILE154
3.973
PRO155
3.483
ASP156
3.592
PHE157
3.153
PHE180
3.927
LEU199
4.902
GLN228
3.471
ASN229
3.286
ILE230
2.612
ASP231
3.052
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: L-leucine | Ligand Info | |||||
| Structure Description | Crystal structure of SIRT3 bound to a leucylated AceCS2 | PDB:5YTK | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [7] |
| 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 TGKL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LEU or .LEU2 or .LEU3 or :3LEU;style chemicals stick;color identity;select .A:157 or .A:180 or .A:228 or .A:229 or .A:230 or .A:248 or .A:291 or .A:292 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-{2-[1-(6-Carbamoylthieno[3,2-D]pyrimidin-4-Yl)piperidin-4-Yl]ethyl}-N'-Ethylthiophene-2,5-Dicarboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of human SIRT3 with ELT inhibitor 11c [N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide] | PDB:4JSR | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [8] |
| 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 TGKL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1NQ or .1NQ2 or .1NQ3 or :31NQ;style chemicals stick;color identity;select .A:146 or .A:149 or .A:154 or .A:155 or .A:156 or .A:157 or .A:158 or .A:165 or .A:180 or .A:228 or .A:229 or .A:230 or .A:231 or .A:248 or .A:291 or .A:292 or .A:293 or .A:294 or .A:295 or .A:296 or .A:297 or .A:298 or .A:325 or .A:326; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA146
3.615
SER149
3.936
ILE154
3.525
PRO155
4.567
ASP156
3.384
PHE157
3.046
ARG158
4.002
TYR165
3.721
PHE180
3.632
GLN228
3.318
ASN229
3.325
ILE230
2.919
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| Ligand Name: 4-(4-{2-[(Methylsulfonyl)amino]ethyl}piperidin-1-Yl)thieno[3,2-D]pyrimidine-6-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of human SIRT3 with ELT inhibitor 3 [14-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide] | PDB:4JT9 | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | No | [8] |
| PDB Sequence |
KGKLSLQDVA
129 ELIRARACQR139 VVVMVGAGIS149 TPSGIPDFRS159 PGSGLYSNLQ169 QYDLPYPEAI 179 FELPFFFHNP189 KPFFTLAKEL199 YPGNYKPNVT209 HYFLRLLHDK219 GLLLRLYTQN 229 IDGLERVSGI239 PASKLVEAHG249 TFASATCTVC259 QRPFPGEDIR269 ADVMADRVPR 279 CPVCTGVVKP289 DIVFFGEPLP299 QRFLLHVVDF309 PMADLLLILG319 TSLEVEPFAS 329 LTEAVRSSVP339 RLLINRDLVG349 PLAWHPRSRD359 VAQLGDVVHG369 VESLVELLGW 379 TEEMRDLVQR389 ETGK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1NS or .1NS2 or .1NS3 or :31NS;style chemicals stick;color identity;select .A:146 or .A:149 or .A:154 or .A:155 or .A:156 or .A:157 or .A:158 or .A:165 or .A:180 or .A:228 or .A:229 or .A:230 or .A:231 or .A:248 or .A:291 or .A:292 or .A:293 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(4-{2-[(2,2-Dimethylpropanoyl)amino]ethyl}piperidin-1-Yl)thieno[3,2-D]pyrimidine-6-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of human SIRT3 with ELT inhibitor 28 [4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide[ | PDB:4JT8 | ||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | No | [8] |
| PDB Sequence |
KGKLSLQDVA
129 ELIRARACQR139 VVVMVGAGIS149 TPSGIPDFRS159 PGSGLYSNLQ169 QYDLPYPEAI 179 FELPFFFHNP189 KPFFTLAKEL199 YPGNYKPNVT209 HYFLRLLHDK219 GLLLRLYTQN 229 IDGLERVSGI239 PASKLVEAHG249 TFASATCTVC259 QRPFPGEDIR269 ADVMADRVPR 279 CPVCTGVVKP289 DIVFFGEPLP299 QRFLLHVVDF309 PMADLLLILG319 TSLEVEPFAS 329 LTEAVRSSVP339 RLLINRDLVG349 PLAWHPRSRD359 VAQLGDVVHG369 VESLVELLGW 379 TEEMRDLVQR389 ETGK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1NR or .1NR2 or .1NR3 or :31NR;style chemicals stick;color identity;select .A:146 or .A:149 or .A:154 or .A:155 or .A:156 or .A:157 or .A:158 or .A:165 or .A:180 or .A:228 or .A:229 or .A:230 or .A:231 or .A:248 or .A:291 or .A:292 or .A:293 or .A:294 or .A:295 or .A:298; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA146
3.728
SER149
3.854
ILE154
3.796
PRO155
4.470
ASP156
3.214
PHE157
2.961
ARG158
4.457
TYR165
3.533
PHE180
3.561
GLN228
3.340
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| Ligand Name: [(2S,3S,5S,6S,8S,9S,10R,13R,14R,17R)-17-[(2R)-6,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate | Ligand Info | |||||
| Structure Description | Human SIRT3 in complex with halistanol sulfate | PDB:5Y4H | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [9] |
| 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 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8QF or .8QF2 or .8QF3 or :38QF;style chemicals stick;color identity;select .A:298 or .A:299 or .A:300 or .A:301 or .A:303 or .A:304 or .A:306 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[2-[2-[2-[2-(2-Hydroxyethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanoic Acid | Ligand Info | |||||
| Structure Description | Structure of human SIRT3 in complex with ADP-ribose | PDB:4BN4 | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OP2 or .OP22 or .OP23 or :3OP2;style chemicals stick;color identity;select .A:146 or .A:149 or .A:154 or .A:155 or .A:156 or .A:157 or .A:164 or .A:168 or .A:171 or .A:172 or .A:173 or .A:179 or .A:180 or .A:191 or .A:194 or .A:195 or .A:198 or .A:199 or .A:229 or .A:230 or .A:231; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA146
2.393
SER149
3.101
ILE154
2.534
PRO155
2.783
ASP156
4.003
PHE157
2.661
LEU164
2.432
LEU168
2.269
TYR171
2.776
ASP172
4.545
LEU173
3.085
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| Ligand Name: (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH THE INHIBITOR EX-527 AND 2'-O-ACETYL-ADP-RIBOSE | PDB:4BVH | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OCZ or .OCZ2 or .OCZ3 or :3OCZ;style chemicals stick;color identity;select .A:146 or .A:149 or .A:154 or .A:155 or .A:157 or .A:164 or .A:180 or .A:199 or .A:228 or .A:229 or .A:230 or .A:231 or .A:248 or .A:291 or .A:292 or .A:293; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2'-O-Acetyl adenosine-5-diphosphoribose | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH THE INHIBITOR EX-527 AND 2'-O-ACETYL-ADP-RIBOSE | PDB:4BVH | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OAD or .OAD2 or .OAD3 or :3OAD;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:156 or .A:157 or .A:158 or .A:159 or .A:165 or .A:180 or .A:228 or .A:229 or .A:248 or .A:292 or .A:293 or .A:294 or .A:319 or .A:320 or .A:321 or .A:322 or .A:324 or .A:344 or .A:345 or .A:346 or .A:348 or .A:364 or .A:365 or .A:366; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY145
3.229
ALA146
2.879
GLY147
3.336
THR150
2.965
PRO151
4.231
ASP156
3.216
PHE157
2.724
ARG158
2.547
SER159
3.973
TYR165
3.640
PHE180
3.623
GLN228
3.158
ASN229
4.239
HIS248
3.138
VAL292
4.420
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| Ligand Name: 5-[(E)-2-(4-bromophenyl)vinyl]benzene-1,3-diol | Ligand Info | |||||
| Structure Description | Complex of human Sirt3 with Bromo-Resveratrol and ACS2 peptide | PDB:4C78 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [10] |
| 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
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BVB or .BVB2 or .BVB3 or :3BVB;style chemicals stick;color identity;select .A:139 or .A:310 or .A:311 or .A:312 or .A:313 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N6-Acetyl-L-lysine | Ligand Info | |||||
| Structure Description | Complex of human Sirt3 with Bromo-Resveratrol and ACS2 peptide | PDB:4C78 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [10] |
| 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
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ALY or .ALY2 or .ALY3 or :3ALY;style chemicals stick;color identity;select .A:180 or .A:230 or .A:248 or .A:291 or .A:292 or .A:293 or .A:294 or .A:295 or .A:296 or .A:297 or .A:298; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (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 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH NATIVE ALKYLIMIDATE FORMED FROM ACETYL-LYSINE ACS2-PEPTIDE CRYSTALLIZED IN PRESENCE OF THE INHIBITOR EX-527 | PDB:4BVG | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XYQ or .XYQ2 or .XYQ3 or :3XYQ;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:156 or .A:157 or .A:158 or .A:159 or .A:165 or .A:180 or .A:228 or .A:229 or .A:230 or .A:248 or .A:291 or .A:292 or .A:294 or .A:319 or .A:320 or .A:321 or .A:322 or .A:323 or .A:324 or .A:344 or .A:345 or .A:346 or .A:348 or .A:364 or .A:365 or .A:366 or .A:367; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY145
3.285
ALA146
2.684
GLY147
3.376
THR150
2.848
PRO151
4.049
ASP156
3.392
PHE157
2.948
ARG158
2.766
SER159
4.062
TYR165
3.141
PHE180
3.527
GLN228
3.055
ASN229
4.434
ILE230
4.214
HIS248
3.301
ILE291
3.841
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|||||
| Ligand Name: N~6~-acetyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-lysinamide | Ligand Info | |||||
| Structure Description | Complex of human Sirt3 with Bromo-Resveratrol and Fluor-De-Lys peptide | PDB:4C7B | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [10] |
| PDB Sequence |
KLSLQDVAEL
131 IRARACQRVV141 VMVGAGISTP151 SGIPDFRQYD172 LPYPEAIFEL182 PFFFHNPKPF 192 FTLAKELYPG202 NYKPNVTHYF212 LRLLHDKGLL222 LRLYTQNIDG232 LERVSGIPAS 242 KLVEAHGTFA252 SATCTVCQRP262 FPGEDIRADV272 MADRVPRCPV282 CTGVVKPDIV 292 FFGEPLPQRF302 LLHVVDFPMA312 DLLLILGTSL322 EVEPFASLTE332 AVRSSVPRLL 342 INRDLVGPLA352 WHPRSRDVAQ362 LGDVVHGVES372 LVELLGWTEE382 MRDLVQRETG 392 K
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FDL or .FDL2 or .FDL3 or :3FDL;style chemicals stick;color identity;select .A:180 or .A:230 or .A:248 or .A:291 or .A:292 or .A:293 or .A:294 or .A:295 or .A:296 or .A:298 or .A:324; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure of human SIRT3 in complex with compound (2-butylbenzofuran-3-yl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)methanone | ||||
| REF 2 | 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. | ||||
| REF 3 | Structures of human sirtuin 3 complexes with ADP-ribose and with carba-NAD+ and SRT1720: binding details and inhibition mechanism. Acta Crystallogr D Biol Crystallogr. 2013 Aug;69(Pt 8):1423-32. | ||||
| REF 4 | 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. | ||||
| REF 5 | A molecular mechanism for direct sirtuin activation by resveratrol. PLoS One. 2012;7(11):e49761. | ||||
| REF 6 | Identification of 'erasers' for lysine crotonylated histone marks using a chemical proteomics approach. Elife. 2014 Nov 4;3:e02999. | ||||
| REF 7 | Sensing and Transmitting Intracellular Amino Acid Signals through Reversible Lysine Aminoacylations. Cell Metab. 2018 Jan 9;27(1):151-166.e6. | ||||
| REF 8 | Discovery of thieno[3,2-d]pyrimidine-6-carboxamides as potent inhibitors of SIRT1, SIRT2, and SIRT3. J Med Chem. 2013 May 9;56(9):3666-79. | ||||
| REF 9 | 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 10 | Crystal structures of Sirt3 complexes with 4'-bromo-resveratrol reveal binding sites and inhibition mechanism. Chem Biol. 2013 Nov 21;20(11):1375-85. | ||||
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