Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T93344 | Target Info | |||
| Target Name | Squalene monooxygenase (SQLE) | ||||
| Synonyms | Squalene epoxidase; SQLE; SE; Oxidosqaulene cyclase | ||||
| Target Type | Successful Target | ||||
| Gene Name | SQLE | ||||
| Biochemical Class | Paired donor oxygen oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Chaps | Ligand Info | |||
| Canonical SMILES | CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C | ||||
| InChI | 1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 | ||||
| InChIKey | UMCMPZBLKLEWAF-BCTGSCMUSA-N | ||||
| PubChem Compound ID | 107670 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6C6N Human squalene epoxidase (SQLE, squalene monooxygenase) structure with FAD and Cmpd-4" | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
NDPEVIIVGA
131 GVLGSALAAV141 LSRDGRKVTV151 IERDLKEPDR161 IVGEFLQPGG171 YHVLKDLGLG 181 DTVEGLDAQV191 VNGYMIHDQE201 SKSEVQIPYP211 LSENNQVQSG221 RAFHHGRFIM 231 SLRKAAMAEP241 NAKFIEGVVL251 QLLEEDDVVM261 GVQYKDKETG271 DIKELHAPLT 281 VVADGLFSKF291 RKSLVSNKVS301 VSSHFVGFLM311 KNAPQFKANH321 AELILANPSP 331 VLIYQISSSE341 TRVLVDIRGE351 MPRNLREYMV361 EKIYPQIPDH371 LKEPFLEATD 381 NSHLRSMPAS391 FLPPSSVKKR401 GVLLLGDAYN411 MRHPLTGGGM421 TVAFKDIKLW 431 RKLLKGIPDL441 YDDAAIFEAK451 KSFYWARKTS461 HSFVVNILAQ471 ALYELFSATD 481 DSLHQLRKAC491 FLYFKLGGEC501 VAGPVGLLSV511 LSPNPLVLIG521 HFFAVAIYAV 531 YFCFKSEPWI541 TKPRALLSSG551 AVLYKACSVI561 FPLIYSEMKY571 |
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|
LYS433
3.744
LEU434
2.641
LEU435
4.700
GLY437
3.549
ILE438
3.972
ALA446
3.851
GLU449
3.651
ALA450
4.131
SER453
2.924
TYR494
3.765
LEU497
3.822
CYS501
3.860
ASN515
3.371
LEU517
4.591
|
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| PDB ID: 6C6P Human squalene epoxidase (SQLE, squalene monooxygenase) structure with FAD and NB-598 | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
DPEVIIVGAG
132 VLGSALAAVL142 SRDGRKVTVI152 ERDLKEPDRI162 VGEFLQPGGY172 HVLKDLGLGD 182 TVEGLDAQVV192 NGYMIHDQES202 KSEVQIPYPL212 SENNQVQSGR222 AFHHGRFIMS 232 LRKAAMAEPN242 AKFIEGVVLQ252 LLEEDDVVMG262 VQYKDKETGD272 IKELHAPLTV 282 VADGLFSKFR292 KSLVSNKVSV302 SSHFVGFLMK312 NAPQFKANHA322 ELILANPSPV 332 LIYQISSSET342 RVLVDIRGEM352 PRNLREYMVE362 KIYPQIPDHL372 KEPFLEATDN 382 SHLRSMPASF392 LPPSSVKKRG402 VLLLGDAYNM412 RHPLTGGGMT422 VAFKDIKLWR 432 KLLKGIPDLY442 DDAAIFEAKK452 SFYWARKTSH462 SFVVNILAQA472 LYELFSATDD 482 SLHQLRKACF492 LYFKLGGECV502 AGPVGLLSVL512 SPNPLVLIGH522 FFAVAIYAVY 532 FCFKSEPWIT542 KPRALLSSGA552 VLYKACSVIF562 PLIYSEMKY
|
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|
|
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| PDB ID: 6C6R Human Squalene Epoxidase (SQLE, Squalene Monooxygenase) structure with FAD | ||||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [1] |
| PDB Sequence |
NDPEVIIVGA
131 GVLGSALAAV141 LSRDGRKVTV151 IERDLKEPDR161 IVGEFLQPGG171 YHVLKDLGLG 181 DTVEGLDAQV191 VNGYMIHDQE201 SKSEVQIPYP211 LSENNQVQSG221 RAFHHGRFIM 231 SLRKAAMAEP241 NAKFIEGVVL251 QLLEEDDVVM261 GVQYKDKETG271 DIKELHAPLT 281 VVADGLFSKF291 RKSLVSNKVS301 VSSHFVGFLM311 KNAPQFKANH321 AELILANPSP 331 VLIYQISSSE341 TRVLVDIRGE351 MPRNLREYMV361 EKIYPQIPDH371 LKEPFLEATD 381 NSHLRSMPAS391 FLPPSSVKKR401 GVLLLGDAYN411 MRHPLTGGGM421 TVAFKDIKLW 431 RKLLKGIPDL441 YDDAAIFEAK451 KSFYWARKTS461 HSFVVNILAQ471 ALYELFSATD 481 DSLHQLRKAC491 FLYFKLGGEC501 VAGPVGLLSV511 LSPNPLVLIG521 HFFAVAIYAV 531 YFCFKSEPWI541 TKPRALLSSG551 AVLYKACSVI561 FPLIYSEMKY571 M |
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|
|
LYS433
3.725
LEU434
2.481
LEU435
4.566
LYS436
4.805
GLY437
3.531
ILE438
4.039
ALA446
3.764
GLU449
3.654
ALA450
4.059
SER453
2.793
TYR494
4.097
LEU497
3.589
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure and inhibition mechanism of the catalytic domain of human squalene epoxidase. Nat Commun. 2019 Jan 9;10(1):97. | ||||
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