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 T83904 Target Info
Target Name NAD-dependent deacetylase sirtuin-2 (SIRT2)
Synonyms SIR2like protein 2; SIR2L2; SIR2L; SIR2-like protein 2; Regulatory protein SIR2 homolog 2; NADdependent protein deacetylase sirtuin2; NAD-dependent protein deacetylase sirtuin-2
Target Type Patented-recorded Target
Gene Name SIRT2
Biochemical Class Carbon-nitrogen hydrolase
UniProt ID
SIR2_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: 5G4C      Human SIRT2 catalyse short chain fatty acyl lysine
Method X-ray diffraction Resolution 2.10 Å Mutation No [1]
PDB Sequence
QKERLLDELT
63
LEGVARYMQS
73
ERCRRVICLV
83
GAGISTSAGI
93
PDFRSPTGLY
104

DNLEKYHLPY
114
PEAIFEISYF
124
KKHPEPFFAL
134
AKELYPGQFK
144
PTICHYFMRL
154

LKDKGLLLRC
164
YTQNIDTLER
174
IAGLEQEDLV
184
EAHGTFYTSH
194
CVSASCRHEY
204

PLSWMKEKIF
214
SEVTPKCEDC
224
QSLVKPDIVF
234
FGESLPARFF
244
SCMQSDFLKV
254

DLLLVMGTSL
264
QVQPFASLIS
274
KAPLSTPRLL
284
INKEKAGQGG
306
MDFDSKKAYR
316

DVAWLGECDQ
326
GCLALAELLG
336
WKKELEDLVR
346
REHASIDAQ
Residue
Distance (Å)
GLY84
3.212
ALA85
2.712
GLY86
3.317
SER88
3.729
THR89
2.871
SER90
4.794
ILE93
3.763
PRO94
2.976
ASP95
3.281
PHE96
2.873
ARG97
2.879
SER98
3.932
LEU103
4.243
GLN167
2.557
ASN168
3.327
ILE169
2.816
Residue
Distance (Å)
ASP170
2.774
HIS187
2.570
GLY261
3.071
THR262
2.990
SER263
2.712
LEU264
3.977
GLN265
4.888
VAL266
3.716
ILE285
4.887
ASN286
3.154
LYS287
3.173
GLU288
2.667
GLY322
3.194
GLU323
3.314
CYS324
2.904
PDB ID: 4X3P      Sirt2 in complex with a myristoyl peptide
Method X-ray diffraction Resolution 1.80 Å Mutation No [2]
PDB Sequence
GSQKERLLDE
61
LTLEGVARYM
71
QSERCRRVIC
81
LVGAGISTSA
91
GIPDFRSPST
101

GLYDNLEKYH
111
LPYPEAIFEI
121
SYFKKHPEPF
131
FALAKELYPG
141
QFKPTICHYF
151

MRLLKDKGLL
161
LRCYTQNIDT
171
LERIAGLEQE
181
DLVEAHGTFY
191
TSHCVSASCR
201

HEYPLSWMKE
211
KIFSEVTPKC
221
EDCQSLVKPD
231
IVFFGESLPA
241
RFFSCMQSDF
251

LKVDLLLVMG
261
TSLQVQPFAS
271
LISKAPLSTP
281
RLLINKEKAG
291
QSDPFLGGMD
308

FDSKKAYRDV
318
AWLGECDQGC
328
LALAELLGWK
338
KELEDLVRRE
348
HASIDAQ
Residue
Distance (Å)
GLY84
3.302
ALA85
2.673
GLY86
3.239
SER88
3.868
THR89
2.838
SER90
4.858
ILE93
3.703
PRO94
3.095
ASP95
3.215
PHE96
2.917
ARG97
2.878
SER98
3.799
LEU103
4.376
GLN167
2.659
ASN168
3.306
ILE169
2.825
Residue
Distance (Å)
ASP170
2.949
HIS187
2.813
GLY261
3.355
THR262
2.908
SER263
2.761
LEU264
4.007
GLN265
4.978
VAL266
3.781
ILE285
4.878
ASN286
3.081
LYS287
3.129
GLU288
2.661
GLY322
3.190
GLU323
3.515
CYS324
2.975
References  Top
REF 1 SIRT2 Reverses 4-Oxononanoyl Lysine Modification on Histones. J Am Chem Soc. 2016 Sep 28;138(38):12304-7.
REF 2 Deacylation Mechanism by SIRT2 Revealed in the 1'-SH-2'-O-Myristoyl Intermediate Structure. Cell Chem Biol. 2017 Mar 16;24(3):339-345.

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