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 [(2s,3r,4r,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-Aminopurin-9-Yl)-3,4-Bis(Oxidanyl)oxolan-2-Yl]methoxy-Oxidanyl-Phosphoryl]oxy-Oxidanyl-Phosphoryl]oxymethyl]-2,4-Bis(Oxidanyl)oxolan-3-Yl] Tetradecanoate Ligand Info
Canonical SMILES CCCCCCCCCCCCCC(=O)OC1C(C(OC1O)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O)O
InChI 1S/C29H49N5O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(35)48-25-23(37)19(47-29(25)39)15-45-51(42,43)49-50(40,41)44-14-18-22(36)24(38)28(46-18)34-17-33-21-26(30)31-16-32-27(21)34/h16-19,22-25,28-29,36-39H,2-15H2,1H3,(H,40,41)(H,42,43)(H2,30,31,32)/t18-,19-,22-,23-,24-,25-,28-,29+/m1/s1
InChIKey UIDOGMGTRGOBRS-FMKANDLMSA-N
PubChem Compound ID 102596388
Drug Binding Sites of Target  Top
PDB ID: 6L72      Sirtuin 2 demyristoylation native final product
Method X-ray diffraction Resolution 2.50 Å Mutation No [1]
PDB Sequence
ERLLDELTLE
65
GVARYMQSER
75
CRRVICLVGA
85
GISTSAGIPD
95
FRSPSTGLYD
105

NLEKYHLPYP
115
EAIFEISYFK
125
KHPEPFFALA
135
KELYPGQFKP
145
TICHYFMRLL
155

KDKGLLLRCY
165
TQNIDTLERI
175
AGLEQEDLVE
185
AHGTFYTSHC
195
VSASCRHEYP
205

LSWMKEKIFS
215
EVTPKCEDCQ
225
SLVKPDIVFF
235
GESLPARFFS
245
CMQSDFLKVD
255

LLLVMGTSLQ
265
VQPFASLISK
275
APLSTPRLLI
285
NKEKAGQSDP
295
FLGGGMDFDS
311

KKAYRDVAWL
321
GECDQGCLAL
331
AELLGWKKEL
341
EDLVRREHAS
351
IDAQ
Residue
Distance (Å)
GLY84
3.307
ALA85
2.929
GLY86
3.280
THR89
2.937
SER90
4.615
ASP95
2.791
PHE96
3.178
ARG97
2.732
SER98
4.162
TYR104
3.625
PHE119
3.506
PHE131
4.261
LEU134
4.842
ALA135
4.290
LEU138
3.514
TYR139
4.122
PRO140
4.190
PHE143
4.101
GLN167
3.167
ASN168
4.296
Residue
Distance (Å)
ILE169
3.557
ASP170
4.108
HIS187
2.937
PHE190
3.625
ILE232
3.601
VAL233
3.558
PHE235
3.721
GLY261
3.279
THR262
2.950
SER263
2.429
LEU264
4.304
GLN265
4.999
VAL266
3.268
ASN286
3.095
LYS287
3.140
GLU288
3.013
GLY322
3.289
GLU323
3.603
CYS324
3.036
PDB ID: 4Y6Q      Human SIRT2 in complex with 2-O-myristoyl-ADP-ribose
Method X-ray diffraction Resolution 1.90 Å Mutation No [2]
PDB Sequence
ERLLDELTLE
65
GVARYMQSER
75
CRRVICLVGA
85
GISTSAGIPD
95
FRSPSTGLYD
105

NLEKYHLPYP
115
EAIFEISYFK
125
KHPEPFFALA
135
KELYPGQFKP
145
TICHYFMRLL
155

KDKGLLLRCY
165
TQNIDTLERI
175
AGLEQEDLVE
185
AHGTFYTSHC
195
VSASCRHEYP
205

LSWMKEKIFS
215
EVTPKCEDCQ
225
SLVKPDIVFF
235
GESLPARFFS
245
CMQSDFLKVD
255

LLLVMGTSLQ
265
VQPFASLISK
275
APLSTPRLLI
285
NKEKAGGGMD
308
FDSKKAYRDV
318

AWLGECDQGC
328
LALAELLGWK
338
KELEDLVRRE
348
HASIDAQ
Residue
Distance (Å)
GLY84
3.181
ALA85
2.783
GLY86
3.307
THR89
2.929
SER90
4.825
ASP95
3.265
PHE96
2.879
ARG97
2.771
SER98
4.108
LEU103
4.703
TYR104
2.762
PHE119
3.523
PHE131
4.150
LEU134
4.881
ALA135
4.350
LEU138
3.867
TYR139
4.105
PRO140
3.862
PHE143
3.674
GLN167
3.248
Residue
Distance (Å)
ASN168
4.330
ILE169
3.687
ASP170
4.210
HIS187
3.734
PHE190
3.767
ILE232
3.860
PHE235
3.493
GLY261
3.382
THR262
2.693
SER263
2.725
LEU264
4.194
VAL266
3.192
ILE285
4.881
ASN286
2.913
LYS287
3.099
GLU288
2.860
GLY322
3.248
GLU323
3.280
CYS324
2.925
References  Top
REF 1 Sirtuin 2 protein with H3K18 myristoylated peptide
REF 2 Kinetic and Structural Basis for Acyl-Group Selectivity and NAD(+) Dependence in Sirtuin-Catalyzed Deacylation. Biochemistry. 2015 May 19;54(19):3037-3050.

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