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 | Cysteine Sulfenic Acid | Ligand Info | |||
| Canonical SMILES | C(C(C(=O)O)N)SO | ||||
| InChI | 1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 | ||||
| InChIKey | FXIRVRPOOYSARH-REOHCLBHSA-N | ||||
| PubChem Compound ID | 165339 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| 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 | [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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| 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 | [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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| 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 | [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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| 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. | ||||
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