Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T81850 | Target Info | |||
| Target Name | Squalene synthetase (FDFT1) | ||||
| Synonyms | Squalene synthase; SS; SQS; Farnesyl-diphosphate farnesyltransferase; FPP:FPP farnesyltransferase | ||||
| Target Type | Discontinued Target | ||||
| Gene Name | FDFT1 | ||||
| Biochemical Class | Alkyl aryl transferase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Farnesyl thiopyrophosphate | Ligand Info | |||
| Canonical SMILES | CC(=CCCC(=CCCC(=CCSP(=O)(O)OP(=O)(O)O)C)C)C | ||||
| InChI | 1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+ | ||||
| InChIKey | MYMLCRQRXFRQGP-YFVJMOTDSA-N | ||||
| PubChem Compound ID | 657041 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3WC9 The complex structure of HsSQS wtih ligand, FSPP | ||||||
| Method | X-ray diffraction | Resolution | 2.82 Å | Mutation | Yes | [1] |
| PDB Sequence |
LSSSLKTCYK
45 YLNQTSRSFA55 AVIQALDGEM65 RNAVCIFYLV75 LRALDTLEDD85 MTISVEKKVP 95 LLHNFHSFLY105 QPDWRFMESK115 EKDRQVLEDF125 PTISLEFRNL135 AEKYQTVIAD 145 ICRRMGIGMA155 EFLDKHVTSE165 QEWDKYCHYV175 AGLVGIGLSR185 LFSASEFEDP 195 LVGEDTERAN205 SMGLFLQKTN215 IIRDYLEDQQ225 GGREFWPQEV235 WSRYVKKLGD 245 FALPENIDLA255 VQCLNELITN265 ALHHIPDVIT275 YLSRLRNQSV285 FNFCAIPQVM 295 AIATLAACYN305 NQQVFKGAVL315 IRLGQAVTLM325 MDATNMPAVK335 AIIYQYMEEI 345 YHRIPDSNPS355 SSKTRQIIST365 IRT
|
|||||
|
|
THR50
4.359
SER51
4.091
SER53
2.856
PHE54
3.707
TYR73
3.105
ARG77
3.027
VAL175
4.654
ALA176
3.881
VAL179
3.715
GLY180
3.507
LEU183
3.758
SER184
4.234
|
|||||
| PDB ID: 3WEG Crystal structure of the human squalene synthase in complex with farnesyl thiopyrophosphate and magnesium ion | ||||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [2] |
| PDB Sequence |
LSSSLKTCYK
45 YLNQTSRSFA55 AVIQALDGEM65 RNAVCIFYLV75 LRALDTLEDD85 MTISVEKKVP 95 LLHNFHSFLY105 QPDWRFMESK115 EKDRQVLEDF125 PTISLEFRNL135 AEKYQTVIAD 145 ICRRMGIGMA155 EFLDKHVTSE165 QEWDKYCHYV175 AGLVGIGLSR185 LFSASEFEDP 195 LVGEDTERAN205 SMGLFLQKTN215 IIRDYLEDQQ225 GGREFWPQEV235 WSRYVKKLGD 245 FAKPENIDLA255 VQCLNELITN265 ALHHIPDVIT275 YLSRLRNQSV285 FNFCAIPQVM 295 AIATLAACYN305 NQQVFKGAVK315 IRKGQAVTLM325 MDATNMPAVK335 AIIYQYMEEI 345 YHRIPDSDPS355 SSKTRQIIST365 IRTQ
|
|||||
|
|
THR50
3.655
SER51
2.818
ARG52
4.347
SER53
3.116
PHE54
3.402
ILE58
4.182
VAL69
3.815
PHE72
3.989
TYR73
2.993
LEU76
3.660
ARG77
2.610
ASP80
2.865
GLU83
4.330
ASP84
3.473
MET150
4.814
MET154
4.460
TYR171
4.720
VAL175
3.017
|
|||||
| PDB ID: 3WEF Crystal structure of the human squalene synthase in complex with farnesyl thiopyrophosphate | ||||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [2] |
| PDB Sequence |
LSSSLKTCYK
45 YLNQTSRSFA55 AVIQALDGEM65 RNAVCIFYLV75 LRALDTLEDD85 MTISVEKKVP 95 LLHNFHSFLY105 QPDWRFMESK115 EKDRQVLEDF125 PTISLEFRNL135 AEKYQTVIAD 145 ICRRMGIGMA155 EFLDKHVTSE165 QEWDKYCHYV175 AGLVGIGLSR185 LFSASEFEDP 195 LVGEDTERAN205 SMGLFLQKTN215 IIRDYLEDQQ225 GGREFWPQEV235 WSRYVKKLGD 245 FAKPENIDLA255 VQCLNELITN265 ALHHIPDVIT275 YLSRLRNQSV285 FNFCAIPQVM 295 AIATLAACYN305 NQQVFKGAVK315 IRMMDATNMP332 AVKAIIYQYM342 EEIYHRIPDS 352 DPSSSKTRQI362 ISTIRTQ
|
|||||
|
|
THR50
2.979
SER51
3.196
ARG52
3.503
SER53
2.504
PHE54
3.103
ILE58
3.369
VAL69
4.237
PHE72
4.701
TYR73
3.522
LEU76
3.914
ARG77
3.576
ASP80
3.102
GLU83
3.952
ASP84
3.092
LYS117
4.087
MET154
4.603
TYR171
4.760
VAL175
2.829
ALA176
3.713
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Squalene synthase as a target for Chagas disease therapeutics. PLoS Pathog. 2014 May 1;10(5):e1004114. | ||||
| REF 2 | Structural insights into the catalytic mechanism of human squalene synthase. Acta Crystallogr D Biol Crystallogr. 2014 Feb;70(Pt 2):231-41. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.