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 | {(1r,2r,3r)-2-[(3e)-4,8-Dimethylnona-3,7-Dien-1-Yl]-2-Methyl-3-[(1e,5e)-2,6,10-Trimethylundeca-1,5,9-Trien-1-Yl]cyclopropyl}methyl Trihydrogen Diphosphate | Ligand Info | |||
| Canonical SMILES | CC(=CCCC(=CCCC(=CC1C(C1(C)CCC=C(C)CCC=C(C)C)COP(=O)(O)OP(=O)(O)O)C)C)C | ||||
| InChI | 1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m1/s1 | ||||
| InChIKey | ATZKAUGGNMSCCY-VVFNRDJMSA-N | ||||
| PubChem Compound ID | 6449797 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3WEI Crystal structure of the human squalene synthase Y73A mutant in complex with presqualene pyrophosphate | ||||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | Yes | [1] |
| PDB Sequence |
LSSSLKTCYK
45 YLNQTSRSFA55 AVIQALDGEM65 RNAVCIFALV75 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
4.892
SER51
3.284
PHE54
3.489
ILE58
3.728
VAL69
4.619
PHE72
4.392
ALA73
3.180
LEU76
3.623
ARG77
3.524
ASP80
2.902
GLU83
4.664
ASP84
3.305
MET150
4.170
MET154
3.567
TYR171
4.595
VAL175
2.860
ALA176
3.923
VAL179
3.826
|
|||||
| PDB ID: 3WEK Crystal structure of the human squalene synthase F288L mutant in complex with presqualene pyrophosphate | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [1] |
| PDB Sequence |
SLSSSLKTCY
44 KYLNQTSRSF54 AAVIQALDGE64 MRNAVCIFYL74 VLRALDTLED84 DMTISVEKKV 94 PLLHNFHSFL104 YQPDWRFMES114 KEKDRQVLED124 FPTISLEFRN134 LAEKYQTVIA 144 DICRRMGIGM154 AEFLDKHVTS164 EQEWDKYCHY174 VAGLVGIGLS184 RLFSASEFED 194 PLVGEDTERA204 NSMGLFLQKT214 NIIRDYLEDQ224 QGGREFWPQE234 VWSRYVKKLG 244 DFAKPENIDL254 AVQCLNELIT264 NALHHIPDVI274 TYLSRLRNQS284 VFNLCAIPQV 294 MAIATLAACY304 NNQQVFKGAV314 KIRKGQAVTL324 MMDATNMPAV334 KAIIYQYMEE 344 IYHRIPDSDP354 SSSKTRQIIS364 TIRTQ
|
|||||
|
|
THR50
3.924
SER51
3.423
ARG52
2.659
SER53
2.514
PHE54
3.556
ILE58
4.235
VAL69
4.423
PHE72
3.464
TYR73
3.726
LEU76
3.797
ARG77
3.615
ASP80
3.448
MET150
4.163
MET154
4.695
VAL175
3.112
|
|||||
| PDB ID: 3WEH Crystal structure of the human squalene synthase in complex with presqualene pyrophosphate | ||||||
| Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | No | [1] |
| PDB Sequence |
SLSSSLKTCY
44 KYLNQTSRSF54 AAVIQALDGE64 MRNAVCIFYL74 VLRALDTLED84 DMTISVEKKV 94 PLLHNFHSFL104 YQPDWRFMES114 KEKDRQVLED124 FPTISLEFRN134 LAEKYQTVIA 144 DICRRMGIGM154 AEFLDKHVTS164 EQEWDKYCHY174 VAGLVGIGLS184 RLFSASEFED 194 PLVGEDTERA204 NSMGLFLQKT214 NIIRDYLEDQ224 QGGREFWPQE234 VWSRYVKKLG 244 DFAKPENIDL254 AVQCLNELIT264 NALHHIPDVI274 TYLSRLRNQS284 VFNFCAIPQV 294 MAIATLAACY304 NNQQVFKGAV314 KIQAVTLMMD327 ATNMPAVKAI337 IYQYMEEIYH 347 RIPDSDPSSS357 KTRQIISTIR367 TQ
|
|||||
|
|
THR50
4.613
SER51
3.761
ARG52
2.831
SER53
2.481
PHE54
3.517
ILE58
4.246
VAL69
4.477
PHE72
3.822
TYR73
3.666
LEU76
3.681
ARG77
2.591
ASP80
3.618
MET150
4.201
MET154
4.288
VAL175
3.225
ALA176
3.740
|
|||||
| PDB ID: 3WEJ Crystal structure of the human squalene synthase F288A mutant in complex with presqualene pyrophosphate | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
SLSSSLKTCY
44 KYLNQTSRSF54 AAVIQALDGE64 MRNAVCIFYL74 VLRALDTLED84 DMTISVEKKV 94 PLLHNFHSFL104 YQPDWRFMES114 KEKDRQVLED124 FPTISLEFRN134 LAEKYQTVIA 144 DICRRMGIGM154 AEFLDKHVTS164 EQEWDKYCHY174 VAGLVGIGLS184 RLFSASEFED 194 PLVGEDTERA204 NSMGLFLQKT214 NIIRDYLEDQ224 QGGREFWPQE234 VWSRYVKKLG 244 DFAKPENIDL254 AVQCLNELIT264 NALHHIPDVI274 TYLSRLRNQS284 VFNACAIPQV 294 MAIATLAACY304 NNQQVFKGAV314 KIRKGQAVTL324 MMDATNMPAV334 KAIIYQYMEE 344 IYHRIPDSDP354 SSSKTRQIIS364 TIRTQ
|
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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 .PS7 or .PS72 or .PS73 or :3PS7;style chemicals stick;color identity;select .A:50 or .A:51 or .A:52 or .A:53 or .A:54 or .A:57 or .A:58 or .A:69 or .A:72 or .A:73 or .A:76 or .A:77 or .A:175 or .A:176 or .A:179 or .A:180 or .A:183 or .A:184 or .A:204 or .A:207 or .A:208 or .A:211 or .A:212 or .A:215 or .A:276 or .A:288 or .A:289 or .A:292 or .A:293; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR50
4.282
SER51
2.809
ARG52
3.054
SER53
2.964
PHE54
3.213
VAL57
4.402
ILE58
3.728
VAL69
3.707
PHE72
3.560
TYR73
3.528
LEU76
3.551
ARG77
2.751
VAL175
4.144
ALA176
3.860
VAL179
3.544
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural insights into the catalytic mechanism of human squalene synthase. Acta Crystallogr D Biol Crystallogr. 2014 Feb;70(Pt 2):231-41. | ||||
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