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 Carba-Nicotinamide-Adenine-Dinucleotide Ligand Info
Canonical SMILES C1C(C(C(C1[N+]2=CC=CC(=C2)C(=O)N)O)O)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O
InChI 1S/C22H29N7O13P2/c23-19-14-21(26-8-25-19)29(9-27-14)22-18(33)17(32)13(41-22)7-40-44(37,38)42-43(35,36)39-6-11-4-12(16(31)15(11)30)28-3-1-2-10(5-28)20(24)34/h1-3,5,8-9,11-13,15-18,22,30-33H,4,6-7H2,(H5-,23,24,25,26,34,35,36,37,38)/p+1/t11-,12-,13-,15-,16+,17-,18-,22-/m1/s1
InChIKey DGPLSUKWXXSBCU-VGXGLJSLSA-O
PubChem Compound ID 163884
Drug Binding Sites of Target  Top
PDB ID: 4BN5      Structure of human SIRT3 in complex with SRT1720 inhibitor
Method X-ray diffraction Resolution 3.25 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
GKL
Residue
Distance (Å)
GLY145
3.777
ALA146
3.137
GLY147
3.473
SER149
3.653
THR150
3.464
PRO151
4.205
ILE154
3.176
ASP156
3.607
ARG158
3.164
LEU199
4.923
GLN228
2.966
ASN229
3.402
ILE230
2.998
ASP231
2.448
Residue
Distance (Å)
HIS248
3.533
GLY319
3.637
THR320
3.396
SER321
2.533
LEU322
3.845
GLU323
4.280
VAL324
3.607
ASN344
3.110
ARG345
2.898
ASP346
3.528
VAL348
4.119
GLY364
3.387
ASP365
3.445
VAL366
3.041
PDB ID: 4FVT      Human SIRT3 bound to Ac-ACS peptide and Carba-NAD
Method X-ray diffraction Resolution 2.47 Å Mutation No [2]
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
GKLD
Residue
Distance (Å)
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
Residue
Distance (Å)
HIS248
3.692
PHE294
4.236
GLY319
3.401
THR320
2.914
SER321
2.850
LEU322
4.029
GLU323
4.209
VAL324
3.518
ASN344
3.060
ARG345
3.123
ASP346
4.361
VAL348
4.445
GLY364
3.517
ASP365
3.795
VAL366
2.932
References  Top
REF 1 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 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.

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