Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
SIR3_HUMAN
Ligand General Information  Top
Ligand Name Nicotinamide-Adenine-Dinucleotide Ligand Info
Canonical SMILES C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
InChI 1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey BAWFJGJZGIEFAR-NNYOXOHSSA-N
PubChem Compound ID 5892
Drug Binding Sites of Target  Top
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
IRARACQRVV
141
VMVGAGISTP
151
SGIPDFRSPG
161
SGLYSNLQQY
171

DLPYPEAIFE
181
LPFFFHNPKP
191
FFTLAKELYP
201
GNYKPNVTHY
211
FLRLLHDKGL
221

LLRLYTQNID
231
GLERVSGIPA
241
SKLVEAHGTF
251
ASATCTVCQR
261
PFPGEDIRAD
271

VMADRVPRCP
281
VCTGVVKPDI
291
VFFGEPLPQR
301
FLLHVVDFPM
311
ADLLLILGTS
321

LEVEPFASLT
331
EAVRSSVPRL
341
LINRDLVGPL
351
AWHPRSRDVA
361
QLGDVVHGVE
371

SLVELLGWTE
381
EMRDLVQRET
391
Residue
Distance (Å)
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
Residue
Distance (Å)
PHE293
4.047
PHE294
3.414
GLY319
3.546
THR320
2.636
SER321
2.620
LEU322
4.111
GLU323
4.729
VAL324
3.565
ASN344
3.151
ARG345
3.185
ASP346
3.721
VAL348
4.713
GLY364
3.273
ASP365
3.021
VAL366
2.883
PDB ID: 5H4D      Crystal structure of hSIRT3 in complex with a specific agonist Amiodarone hydrochloride
Method X-ray diffraction Resolution 3.21 Å Mutation No [2]
PDB Sequence
GKLSLQDVAE
130
LIRARACQRV
140
VVMVGAGIST
150
PSGIPDFRSP
160
GSGLYSNLQQ
170

YDLPYPEAIF
180
ELPFFFHNPK
190
PFFTLAKELY
200
PGNYKPNVTH
210
YFLRLLHDKG
220

LLLRLYTQNI
230
DGLERVSGIP
240
ASKLVEAHGT
250
FASATCTVCQ
260
RPFPGEDIRA
270

DVMADRVPRC
280
PVCTGVVKPD
290
IVFFGEPLPQ
300
RFLLHVVDFP
310
MADLLLILGT
320

SLEVEPFASL
330
TEAVRSSVPR
340
LLINRDLVGP
350
LAWHPRSRDV
360
AQLGDVVHGV
370

ESLVELLGWT
380
EEMRDLVQRE
390
T
Residue
Distance (Å)
VAL144
4.882
GLY145
3.148
ALA146
3.003
GLY147
3.120
SER149
3.286
THR150
2.779
PRO151
4.549
ILE154
3.989
ASP156
3.930
PHE157
3.694
ARG158
3.611
LEU199
4.996
GLN228
2.301
ASN229
3.103
Residue
Distance (Å)
ILE230
2.626
ASP231
2.761
HIS248
2.754
GLY319
3.439
THR320
3.037
SER321
3.066
LEU322
4.636
ASN344
3.774
ARG345
3.756
ASP346
4.787
GLY364
4.199
ASP365
3.370
VAL366
3.254
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.
REF 2 Crystal structure of hSIRT3 in complex with a specific agonist Amiodarone hydrochloride

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