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 | (3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide | Ligand Info | |||
| Canonical SMILES | CC1CN(C2=C(N1C(=O)NC3=CC=CC(=C3)C4=CN=CO4)N=C(C=C2)C5=CC(=CC=C5)C(F)(F)F)C | ||||
| InChI | 1S/C26H22F3N5O2/c1-16-14-33(2)22-10-9-21(17-5-3-7-19(11-17)26(27,28)29)32-24(22)34(16)25(35)31-20-8-4-6-18(12-20)23-13-30-15-36-23/h3-13,15-16H,14H2,1-2H3,(H,31,35)/t16-/m0/s1 | ||||
| InChIKey | NWNBKQCPAUNKSG-INIZCTEOSA-N | ||||
| PubChem Compound ID | 137348285 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4ZZI SIRT1/Activator/Inhibitor Complex | ||||||
| Method | X-ray diffraction | Resolution | 2.73 Å | Mutation | No | [1] |
| PDB Sequence |
GPYTFVQQHL
192 MIGTDPRTIL202 KDLLPETIPP212 PELDDMTLWQ222 IVINILSEPP232 KRKKRKDINT 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 QYLFLPPNRY650 IFHGA
|
|||||
|
|
||||||
| PDB ID: 4ZZJ SIRT1/Activator/Substrate Complex | ||||||
| Method | X-ray diffraction | Resolution | 2.74 Å | Mutation | No | [1] |
| PDB Sequence |
GPYTFVQQHL
192 MIGTDPRTIL202 KDLLPETIPP212 PELDDMTLWQ222 IVINILSEPP232 KRKKRKDINT 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 NGGSQYLFLP646 PNRYIFHGAE656 VYSD
|
|||||
|
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystallographic structure of a small molecule SIRT1 activator-enzyme complex. Nat Commun. 2015 Jul 2;6:7645. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.