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 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide Ligand Info
Canonical SMILES CC1=CC(=NC(=N1)SCC(=O)NC2=NC=C(S2)CC3=CC=CC4=CC=CC=C43)C
InChI 1S/C22H20N4OS2/c1-14-10-15(2)25-22(24-14)28-13-20(27)26-21-23-12-18(29-21)11-17-8-5-7-16-6-3-4-9-19(16)17/h3-10,12H,11,13H2,1-2H3,(H,23,26,27)
InChIKey MENNDDDTIIZDDN-UHFFFAOYSA-N
PubChem Compound ID 1096292
Drug Binding Sites of Target  Top
PDB ID: 4RMH      Human Sirt2 in complex with SirReal2 and Ac-Lys-H3 peptide
Method X-ray diffraction Resolution 1.42 Å Mutation No [1]
PDB Sequence
ERLLDELTLE
65
GVARYMQSER
75
CRRVICLVGA
85
GISTSAGIPD
95
FRSPSTGLYD
105

NKYHLPYPEA
117
IFEISYFKKH
127
PEPFFALAKE
137
LYPGQFKPTI
147
CHYFMRLLKD
157

KGLLLRCYTQ
167
NIDTLERIAG
177
LEQEDLVEAH
187
GTFYTSHCVS
197
ASCRHEYPLS
207

WMKEKIFSEV
217
TPKCEDCQSL
227
VKPDIVFFGE
237
SLPARFFSCM
247
QSDFLKVDLL
257

LVMGTSLQVQ
267
PFASLISKAP
277
LSTPRLLINK
287
EKAGQSDPFL
297
GGMDFDSKKA
314

YRDVAWLGEC
324
DQGCLALAEL
334
LGWKKELEDL
344
VRREHASIDA
354
QS
Residue
Distance (Å)
ILE93
3.985
PRO94
4.376
PHE96
3.435
TYR104
3.555
ILE118
3.528
PHE119
3.480
PHE131
3.421
LEU134
4.543
ALA135
3.364
LEU138
3.735
TYR139
3.626
Residue
Distance (Å)
PRO140
3.463
PHE143
3.553
ILE169
3.824
ASP170
3.816
THR171
4.450
HIS187
4.627
PHE190
3.398
LEU206
3.772
ILE232
3.457
VAL233
3.272
PHE234
3.555
PDB ID: 4RMG      Human Sirt2 in complex with SirReal2 and NAD+
Method X-ray diffraction Resolution 1.88 Å Mutation No [1]
PDB Sequence
HMERLLDELT
63
LEGVARYMQS
73
ERCRRVICLV
83
GAGISTSAGI
93
PDFRSPLYDN
106

LEKYHLPYPE
116
AIFEISYFKK
126
HPEPFFALAK
136
ELYPGQFKPT
146
ICHYFMRLLK
156

DKGLLLRCYT
166
QNIDTLERIA
176
GLEQEDLVEA
186
HGTFYTSHCV
196
SASCRHEYPL
206

SWMKEKIFSE
216
VTPKCEDCQS
226
LVKPDIVFFG
236
ESLPARFFSC
246
MQSDFLKVDL
256

LLVMGTSLQV
266
QPFASLISKA
276
PLSTPRLLIN
286
KEKAGQSDGM
299
IMGLGGGMDF
309

DSKKAYRDVA
319
WLGECDQGCL
329
ALAELLGWKK
339
ELEDLVRREH
349
ASIDAQS
Residue
Distance (Å)
ILE93
3.878
PRO94
4.699
PHE96
2.982
LEU103
4.995
ILE118
3.254
PHE119
3.451
PHE131
3.637
LEU134
4.357
ALA135
3.370
LEU138
3.716
TYR139
3.598
Residue
Distance (Å)
PRO140
3.395
PHE143
3.740
ILE169
3.769
ASP170
3.684
THR171
4.551
HIS187
4.440
PHE190
3.451
LEU206
4.144
ILE232
3.446
VAL233
3.267
PHE234
3.640
References  Top
REF 1 Selective Sirt2 inhibition by ligand-induced rearrangement of the active site. Nat Commun. 2015 Feb 12;6:6263.

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