Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
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
ERG1_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: Flavin-Adenine Dinucleotide Ligand Info
Structure Description Human squalene epoxidase (SQLE, squalene monooxygenase) structure with FAD and Cmpd-4" PDB:6C6N
Method X-ray diffraction Resolution 2.30 Å Mutation No [1]
PDB Sequence
NDPEVIIVGA
131
GVLGSALAAV
141
LSRDGRKVTV
151
IERDLKEPDR
161
IVGEFLQPGG
171

YHVLKDLGLG
181
DTVEGLDAQV
191
VNGYMIHDQE
201
SKSEVQIPYP
211
LSENNQVQSG
221

RAFHHGRFIM
231
SLRKAAMAEP
241
NAKFIEGVVL
251
QLLEEDDVVM
261
GVQYKDKETG
271

DIKELHAPLT
281
VVADGLFSKF
291
RKSLVSNKVS
301
VSSHFVGFLM
311
KNAPQFKANH
321

AELILANPSP
331
VLIYQISSSE
341
TRVLVDIRGE
351
MPRNLREYMV
361
EKIYPQIPDH
371

LKEPFLEATD
381
NSHLRSMPAS
391
FLPPSSVKKR
401
GVLLLGDAYN
411
MRHPLTGGGM
421

TVAFKDIKLW
431
RKLLKGIPDL
441
YDDAAIFEAK
451
KSFYWARKTS
461
HSFVVNILAQ
471

ALYELFSATD
481
DSLHQLRKAC
491
FLYFKLGGEC
501
VAGPVGLLSV
511
LSPNPLVLIG
521

HFFAVAIYAV
531
YFCFKSEPWI
541
TKPRALLSSG
551
AVLYKACSVI
561
FPLIYSEMKY
571
Residue
Distance (Å)
VAL129
4.054
GLY130
3.202
ALA131
3.868
GLY132
3.256
VAL133
3.025
LEU134
2.881
GLY135
4.292
ILE152
3.310
GLU153
2.572
ARG154
2.967
ASP155
4.736
ARG161
2.788
ILE162
4.139
VAL163
3.504
GLY164
3.360
GLU165
3.656
PHE166
2.674
LEU167
4.890
HIS226
4.415
ILE230
4.793
ARG234
3.190
GLY248
3.775
VAL249
3.697
Residue
Distance (Å)
VAL250
3.067
ALA284
3.617
ASP285
3.578
GLY286
3.213
LEU287
4.421
LYS290
4.971
PHE291
4.021
PHE306
3.949
TYR335
4.477
LEU345
4.671
MET388
3.926
PRO389
3.652
LEU406
4.437
GLY407
3.193
ASP408
2.665
ALA409
4.522
ARG413
4.422
PRO415
3.687
GLY418
3.507
GLY419
3.867
GLY420
3.124
MET421
2.842
THR422
4.167
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: NB-598 Ligand Info
Structure Description Human squalene epoxidase (SQLE, squalene monooxygenase) structure with FAD and NB-598 PDB:6C6P
Method X-ray diffraction Resolution 2.50 Å Mutation No [1]
PDB Sequence
DPEVIIVGAG
132
VLGSALAAVL
142
SRDGRKVTVI
152
ERDLKEPDRI
162
VGEFLQPGGY
172

HVLKDLGLGD
182
TVEGLDAQVV
192
NGYMIHDQES
202
KSEVQIPYPL
212
SENNQVQSGR
222

AFHHGRFIMS
232
LRKAAMAEPN
242
AKFIEGVVLQ
252
LLEEDDVVMG
262
VQYKDKETGD
272

IKELHAPLTV
282
VADGLFSKFR
292
KSLVSNKVSV
302
SSHFVGFLMK
312
NAPQFKANHA
322

ELILANPSPV
332
LIYQISSSET
342
RVLVDIRGEM
352
PRNLREYMVE
362
KIYPQIPDHL
372

KEPFLEATDN
382
SHLRSMPASF
392
LPPSSVKKRG
402
VLLLGDAYNM
412
RHPLTGGGMT
422

VAFKDIKLWR
432
KLLKGIPDLY
442
DDAAIFEAKK
452
SFYWARKTSH
462
SFVVNILAQA
472

LYELFSATDD
482
SLHQLRKACF
492
LYFKLGGECV
502
AGPVGLLSVL
512
SPNPLVLIGH
522

FFAVAIYAVY
532
FCFKSEPWIT
542
KPRALLSSGA
552
VLYKACSVIF
562
PLIYSEMKY
Residue
Distance (Å)
PHE166
3.391
GLN168
3.897
TYR195
2.693
ILE197
3.600
ILE208
3.645
TYR210
4.104
PHE306
4.766
ALA322
4.384
LEU324
3.832
LEU333
3.453
TYR335
3.209
LEU345
3.875
PRO415
3.056
LEU416
3.240
THR417
3.845
GLY418
3.376
Residue
Distance (Å)
LEU469
3.523
LEU473
3.479
PHE477
3.275
CYS491
4.421
TYR494
4.504
PHE495
3.523
VAL502
4.310
PRO505
3.612
VAL506
3.560
LEU508
4.594
LEU509
3.607
LEU519
3.914
HIS522
3.770
PHE523
3.584
VAL526
3.575
Ligand Name: Chaps Ligand Info
Structure Description Human squalene epoxidase (SQLE, squalene monooxygenase) structure with FAD and Cmpd-4" PDB:6C6N
Method X-ray diffraction Resolution 2.30 Å Mutation No [1]
PDB Sequence
NDPEVIIVGA
131
GVLGSALAAV
141
LSRDGRKVTV
151
IERDLKEPDR
161
IVGEFLQPGG
171

YHVLKDLGLG
181
DTVEGLDAQV
191
VNGYMIHDQE
201
SKSEVQIPYP
211
LSENNQVQSG
221

RAFHHGRFIM
231
SLRKAAMAEP
241
NAKFIEGVVL
251
QLLEEDDVVM
261
GVQYKDKETG
271

DIKELHAPLT
281
VVADGLFSKF
291
RKSLVSNKVS
301
VSSHFVGFLM
311
KNAPQFKANH
321

AELILANPSP
331
VLIYQISSSE
341
TRVLVDIRGE
351
MPRNLREYMV
361
EKIYPQIPDH
371

LKEPFLEATD
381
NSHLRSMPAS
391
FLPPSSVKKR
401
GVLLLGDAYN
411
MRHPLTGGGM
421

TVAFKDIKLW
431
RKLLKGIPDL
441
YDDAAIFEAK
451
KSFYWARKTS
461
HSFVVNILAQ
471

ALYELFSATD
481
DSLHQLRKAC
491
FLYFKLGGEC
501
VAGPVGLLSV
511
LSPNPLVLIG
521

HFFAVAIYAV
531
YFCFKSEPWI
541
TKPRALLSSG
551
AVLYKACSVI
561
FPLIYSEMKY
571
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CPS or .CPS2 or .CPS3 or :3CPS;style chemicals stick;color identity;select .A:433 or .A:434 or .A:435 or .A:437 or .A:438 or .A:446 or .A:449 or .A:450 or .A:453 or .A:494 or .A:497 or .A:501 or .A:515 or .A:517 or .A:518 or .A:521 or .A:522 or .A:525 or .A:528 or .A:529 or .A:532 or .A:555 or .A:558 or .A:559 or .A:562 or .A:563 or .A:566; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
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
Residue
Distance (Å)
VAL518
4.025
GLY521
3.918
HIS522
3.756
ALA525
3.626
ILE528
3.746
TYR529
3.632
TYR532
3.434
TYR555
3.393
CYS558
3.777
SER559
3.568
PHE562
3.585
PRO563
3.646
TYR566
3.671
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: N-[(3-{[dimethyl(2-methylphenyl)silyl]methoxy}phenyl)methyl]-N-ethyl-6-methoxy-6-methylhepta-2,4-diyn-1-amine Ligand Info
Structure Description Human squalene epoxidase (SQLE, squalene monooxygenase) structure with FAD and Cmpd-4" PDB:6C6N
Method X-ray diffraction Resolution 2.30 Å Mutation No [1]
PDB Sequence
NDPEVIIVGA
131
GVLGSALAAV
141
LSRDGRKVTV
151
IERDLKEPDR
161
IVGEFLQPGG
171

YHVLKDLGLG
181
DTVEGLDAQV
191
VNGYMIHDQE
201
SKSEVQIPYP
211
LSENNQVQSG
221

RAFHHGRFIM
231
SLRKAAMAEP
241
NAKFIEGVVL
251
QLLEEDDVVM
261
GVQYKDKETG
271

DIKELHAPLT
281
VVADGLFSKF
291
RKSLVSNKVS
301
VSSHFVGFLM
311
KNAPQFKANH
321

AELILANPSP
331
VLIYQISSSE
341
TRVLVDIRGE
351
MPRNLREYMV
361
EKIYPQIPDH
371

LKEPFLEATD
381
NSHLRSMPAS
391
FLPPSSVKKR
401
GVLLLGDAYN
411
MRHPLTGGGM
421

TVAFKDIKLW
431
RKLLKGIPDL
441
YDDAAIFEAK
451
KSFYWARKTS
461
HSFVVNILAQ
471

ALYELFSATD
481
DSLHQLRKAC
491
FLYFKLGGEC
501
VAGPVGLLSV
511
LSPNPLVLIG
521

HFFAVAIYAV
531
YFCFKSEPWI
541
TKPRALLSSG
551
AVLYKACSVI
561
FPLIYSEMKY
571
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EKV or .EKV2 or .EKV3 or :3EKV;style chemicals stick;color identity;select .A:166 or .A:168 or .A:195 or .A:197 or .A:208 or .A:210 or .A:322 or .A:323 or .A:324 or .A:333 or .A:335 or .A:345 or .A:415 or .A:416 or .A:417 or .A:418 or .A:469 or .A:473 or .A:476 or .A:477 or .A:491 or .A:494 or .A:495 or .A:502 or .A:505 or .A:506 or .A:508 or .A:509 or .A:519 or .A:522 or .A:523 or .A:526; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE166
3.395
GLN168
3.764
TYR195
2.873
ILE197
3.871
ILE208
3.899
TYR210
3.629
ALA322
3.739
GLU323
4.110
LEU324
3.775
LEU333
3.541
TYR335
3.461
LEU345
4.760
PRO415
3.587
LEU416
3.308
THR417
4.037
GLY418
3.635
Residue
Distance (Å)
LEU469
3.597
LEU473
3.438
LEU476
4.848
PHE477
3.403
CYS491
3.922
TYR494
4.077
PHE495
3.419
VAL502
4.322
PRO505
3.637
VAL506
3.994
LEU508
3.824
LEU509
3.524
LEU519
3.793
HIS522
3.471
PHE523
3.249
VAL526
3.467
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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