Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Coenzyme A | Ligand Info | |||||
| Structure Description | Crystallographic and kinetic studies of human mitochondrial acetoacetyl-CoA thiolase (T2): the importance of potassium and chloride for its structure and function | PDB:2IBY | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [1] |
| 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Cysteine Sulfenic Acid | Ligand Info | |||||
| Structure Description | Crystallographic and kinetic studies of human mitochondrial acetoacetyl-CoA thiolase (T2): the importance of potassium and chloride for its structure and function | PDB:2IBY | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [1] |
| 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 View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: S-Acetyl-Cysteine | Ligand Info | |||||
| Structure Description | Human mitochondrial acetoacetyl-CoA thiolase | PDB:2F2S | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [2] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SCY or .SCY2 or .SCY3 or :3SCY;style chemicals stick;color identity;select .A:94 or .A:124 or .A:125 or .A:127 or .A:128 or .A:129 or .A:355 or .A:385 or .A:387 or .A:391 or .A:412 or .A:413 or .A:414 or .A:415; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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. | ||||
| REF 2 | The Crystal Structure of Human Mitochondrial Acetoacetyl-Coa Thiolase Acat1. | ||||
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