Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T14731 | Target Info | |||
| Target Name | NAD-dependent deacetylase sirtuin-1 (SIRT1) | ||||
| Synonyms | hSIRT1; hSIR2; SIR2L1; SIR2-like protein 1; Regulatory protein SIR2 homolog 1; NAD-dependent protein deacetylase sirtuin-1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | SIRT1 | ||||
| Biochemical Class | Carbon-nitrogen hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Adenosine-5-diphosphoribose | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N | ||||
| InChI | 1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1 | ||||
| InChIKey | SRNWOUGRCWSEMX-ZQSHOCFMSA-N | ||||
| PubChem Compound ID | 447048 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4KXQ Structure of NAD-dependent protein deacetylase sirtuin-1 (closed state, 1.85 A) | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [1] |
| PDB Sequence |
> Chain A
HMRKKRKDIN 241 TIEDAVKLLQ251 ECKKIIVLTG261 AGVSVSCGIP271 DFRSRDGIYA281 RLAVDFPDLP 291 DPQAMFDIEY301 FRKDPRPFFK311 FAKEIYPGQF321 QPSLCHKFIA331 LSDKEGKLLR 341 NYTQNIDTLE351 QVAGIQRIIQ361 CHGSFATASC371 LICKYKVDCE381 AVRGDIFNQV 391 VPRCPRCPAD401 EPLAIMKPEI411 VFFGENLPEQ421 FHRAMKYDKD431 EVDLLIVIGS 441 SLKVRPVALI451 PSSIPHEVPQ461 ILINREPLPH471 LHFDVELLGD481 CDVIINELCH 491 RLGGEYAKLC501 CNPVKLSEI> Chain B GPHMGSQYLF 644 LPPNRYIFHG654 AEVYSD
|
|||||
|
|
GLY261[A]
2.762
ALA262[A]
2.024
GLY263[A]
2.786
VAL266[A]
2.594
SER267[A]
3.868
ASP272[A]
2.410
PHE273[A]
2.204
ARG274[A]
2.021
SER275[A]
3.019
TYR280[A]
1.873
GLN294[A]
4.931
PHE297[A]
4.235
GLN345[A]
2.658
ASN346[A]
4.293
ILE347[A]
4.643
HIS363[A]
2.059
VAL412[A]
4.454
PHE414[A]
2.438
ILE439[A]
4.655
GLY440[A]
2.878
SER441[A]
1.912
SER442[A]
2.380
LEU443[A]
3.455
LYS444[A]
4.138
VAL445[A]
2.225
ILE464[A]
3.840
ASN465[A]
2.164
ARG466[A]
1.959
GLU467[A]
2.157
LEU469[A]
4.061
GLY480[A]
2.784
ASP481[A]
2.622
CYS482[A]
2.047
ASP483[A]
3.961
ILE485[A]
4.638
GLU656[B]
4.436
|
|||||
| PDB ID: 4IF6 Structure of NAD-dependent protein deacetylase sirtuin-1 (closed state, 2.25 A) | ||||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [2] |
| PDB Sequence |
> Chain A
MRKKRKDINT 242 IEDAVKLLQE252 CKKIIVLTGA262 GVSVSCGIPD272 FRSRDGIYAR282 LAVDFPDLPD 292 PQAMFDIEYF302 RKDPRPFFKF312 AKEIYPGQFQ322 PSLCHKFIAL332 SDKEGKLLRN 342 YTQNIDTLEQ352 VAGIQRIIQC362 HGSFATASCL372 ICKYKVDCEA382 VRGDIFNQVV 392 PRCPRCPADE402 PLAIMKPEIV412 FFGENLPEQF422 HRAMKYDKDE432 VDLLIVIGSS 442 LKVRPVALIP452 SSIPHEVPQI462 LINREPLPHL472 HFDVELLGDC482 DVIINELCHR 492 LGGEYAKLCC502 NPVKLSEI> Chain B GPHMGSQYLF 644 LPPNRYIFHG654 AEVYSD
|
|||||
|
|
GLY261[A]
2.662
ALA262[A]
1.954
GLY263[A]
2.968
VAL266[A]
2.064
SER267[A]
3.840
ASP272[A]
2.534
PHE273[A]
2.184
ARG274[A]
1.918
SER275[A]
3.199
TYR280[A]
2.031
GLN294[A]
4.681
PHE297[A]
4.098
GLN345[A]
2.298
ASN346[A]
4.332
HIS363[A]
2.250
VAL412[A]
4.559
PHE414[A]
2.759
ILE439[A]
4.660
GLY440[A]
2.827
SER441[A]
2.185
SER442[A]
2.293
LEU443[A]
3.423
LYS444[A]
4.034
VAL445[A]
2.426
ILE464[A]
3.745
ASN465[A]
1.906
ARG466[A]
2.248
GLU467[A]
1.946
LEU469[A]
4.169
GLY480[A]
2.887
ASP481[A]
2.593
CYS482[A]
2.148
ASP483[A]
3.905
ILE485[A]
4.609
GLU656[B]
4.898
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural and functional analysis of human SIRT1. J Mol Biol. 2014 Feb 6;426(3):526-41. | ||||
| REF 2 | Structure of a nucleoporin complex | ||||
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