Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T11487 | Target Info | |||
| Target Name | Acetoacetyl-CoA thiolase (ACAT1) | ||||
| Synonyms | T2; MAT; Acetyl-CoA acetyltransferase, mitochondrial | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | ACAT1 | ||||
| Biochemical Class | Acyltransferase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Coenzyme A | Ligand Info | |||
| Canonical SMILES | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O | ||||
| InChI | 1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1 | ||||
| InChIKey | RGJOEKWQDUBAIZ-IBOSZNHHSA-N | ||||
| PubChem Compound ID | 87642 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2F2S Human mitochondrial acetoacetyl-CoA thiolase | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
SSGLVPRGSE
41 VVIVSATRTP51 IGSFLGSLSL61 LPATKLGSIA71 IQGAIEKAGI81 PKEEVKEAYM 91 GNVLQGGEGQ101 APTRQAVLGA111 GLPISTPCTT121 INKVASGMKA132 IMMASQSLMC 142 GHQDVMVAGG152 MESMSNVPYV162 MNRGSTPYGG172 VKLEDLIVKD182 GLTDVYNKIH 192 MGSCAENTAK202 KLNIARNEQD212 AYAINSYTRS222 KAAWEAGKFG232 NEVIPVTVTV 242 VKEDEEYKRV259 DFSKVPKLKT269 VFQKENGTVT279 AANASTLNDG289 AAALVLMTAD 299 AAKRLNVTPL309 ARIVAFADAA319 VEPIDFPIAP329 VYAASMVLKD339 VGLKKEDIAM 349 WEVNEAFSLV359 VLANIKMLEI369 DPQKVNINGG379 AVSLGHPIGM389 SGARIVGHLT 399 HALKQGEYGL409 ASICNGGGGA419 SAMLIQKL
|
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LEU184
3.465
HIS192
3.285
MET193
3.646
GLY194
4.909
TYR219
3.042
ARG258
3.339
VAL259
3.526
ASP260
3.042
PHE261
4.882
LYS263
2.591
VAL264
3.742
LEU267
3.434
VAL270
3.812
|
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| PDB ID: 2IBY Crystallographic and kinetic studies of human mitochondrial acetoacetyl-CoA thiolase (T2): the importance of potassium and chloride for its structure and function | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [2] |
| PDB Sequence |
PTLKEVVIVS
46 ATRTPIGSFL56 GSLSLLPATK66 LGSIAIQGAI76 EKAGIPKEEV86 KEAYMGNVLQ 96 GGEGQAPTRQ106 AVLGAGLPIS116 TPCTTINKVA127 SGMKAIMMAS137 QSLMCGHQDV 147 MVAGGMESMS157 NVPYVMNRGS167 TPYGGVKLED177 LIVKDGLTDV187 YNKIHMGSCA 197 ENTAKKLNIA207 RNEQDAYAIN217 SYTRSKAAWE227 AGKFGNEVIP237 VTVTVKGQPD 247 VVVKEDEEYK257 RVDFSKVPKL267 KTVFQKENGT277 VTAANASTLN287 DGAAALVLMT 297 ADAAKRLNVT307 PLARIVAFAD317 AAVEPIDFPI327 APVYAASMVL337 KDVGLKKEDI 347 AMWEVNEAFS357 LVVLANIKML367 EIDPQKVNIN377 GGAVSLGHPI387 GMSGARIVGH 397 LTHALKQGEY407 GLASICNGGG417 GASAMLIQKL427
|
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LEU184
3.456
HIS192
3.588
MET193
3.778
GLY194
4.942
TYR219
2.935
ARG258
3.463
VAL259
3.370
ASP260
3.165
LYS263
2.741
VAL264
3.730
LEU267
3.368
VAL270
3.592
PHE271
3.838
|
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| PDB ID: 2IBU Crystallographic and kinetic studies of human mitochondrial acetoacetyl-CoA thiolase (T2): the importance of potassium and chloride for its structure and function | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [2] |
| PDB Sequence |
PTLKEVVIVS
46 ATRTPIGSFL56 GSLSLLPATK66 LGSIAIQGAI76 EKAGIPKEEV86 KEAYMGNVLQ 96 GGEGQAPTRQ106 AVLGAGLPIS116 TPCTTINKVA127 SGMKAIMMAS137 QSLMCGHQDV 147 MVAGGMESMS157 NVPYVMNRGS167 TPYGGVKLED177 LIVKDGLTDV187 YNKIHMGSCA 197 ENTAKKLNIA207 RNEQDAYAIN217 SYTRSKAAWE227 AGKFGNEVIP237 VTVTVKGQPD 247 VVVKEDEEYK257 RVDFSKVPKL267 KTVFQKENGT277 VTAANASTLN287 DGAAALVLMT 297 ADAAKRLNVT307 PLARIVAFAD317 AAVEPIDFPI327 APVYAASMVL337 KDVGLKKEDI 347 AMWEVNEAFS357 LVVLANIKML367 EIDPQKVNIN377 GGAVSLGHPI387 GMSGARIVGH 397 LTHALKQGEY407 GLASICNGGG417 GASAMLIQKL427
|
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|
|
LEU184
3.528
HIS192
3.552
MET193
3.774
GLY194
4.984
TYR219
2.778
ARG258
3.284
VAL259
3.222
ASP260
3.144
PHE261
4.921
LYS263
4.408
VAL264
3.673
LEU267
3.439
VAL270
3.964
PHE271
3.593
|
|||||
| PDB ID: 2IBW Crystallographic and kinetic studies of human mitochondrial acetoacetyl-CoA thiolase (T2): the importance of potassium and chloride for its structure and function | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [2] |
| PDB Sequence |
PTLKEVVIVS
46 ATRTPIGSFL56 GSLSLLPATK66 LGSIAIQGAI76 EKAGIPKEEV86 KEAYMGNVLQ 96 GGEGQAPTRQ106 AVLGAGLPIS116 TPCTTINKVA127 SGMKAIMMAS137 QSLMCGHQDV 147 MVAGGMESMS157 NVPYVMNRGS167 TPYGGVKLED177 LIVKDGLTDV187 YNKIHMGSCA 197 ENTAKKLNIA207 RNEQDAYAIN217 SYTRSKAAWE227 AGKFGNEVIP237 VTVTVKGQPD 247 VVVKEDEEYK257 RVDFSKVPKL267 KTVFQKENGT277 VTAANASTLN287 DGAAALVLMT 297 ADAAKRLNVT307 PLARIVAFAD317 AAVEPIDFPI327 APVYAASMVL337 KDVGLKKEDI 347 AMWEVNEAFS357 LVVLANIKML367 EIDPQKVNIN377 GGAVSLGHPI387 GMSGARIVGH 397 LTHALKQGEY407 GLASICNGGG417 GASAMLIQKL427
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .COA or .COA2 or .COA3 or :3COA;style chemicals stick;color identity;select .A:184 or .A:192 or .A:193 or .A:219 or .A:258 or .A:259 or .A:260 or .A:263 or .A:264 or .A:267 or .A:270 or .A:271 or .A:279 or .A:280 or .A:281 or .A:283 or .A:284 or .A:285 or .A:286 or .A:325 or .A:355 or .A:356 or .A:385 or .A:387; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU184
3.433
HIS192
3.605
MET193
3.795
TYR219
2.968
ARG258
3.468
VAL259
3.353
ASP260
3.181
LYS263
2.852
VAL264
3.886
LEU267
3.495
VAL270
4.049
PHE271
3.850
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The Crystal Structure of Human Mitochondrial Acetoacetyl-Coa Thiolase Acat1. | ||||
| REF 2 | Crystallographic and kinetic studies of human mitochondrial acetoacetyl-CoA thiolase: the importance of potassium and chloride ions for its structure and function. Biochemistry. 2007 Apr 10;46(14):4305-21. | ||||
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