Target Binding Site Detail

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Target General Information
Ligand 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
Ligand General Information  Top
Ligand Name Flavin-Adenine Dinucleotide Ligand Info
Canonical SMILES CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
InChI 1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKey VWWQXMAJTJZDQX-UYBVJOGSSA-N
PubChem Compound ID 643975
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
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
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
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)
VAL129
4.142
GLY130
3.335
ALA131
3.882
GLY132
3.387
VAL133
3.018
LEU134
2.921
GLY135
4.251
ILE152
3.377
GLU153
2.702
ARG154
3.151
ASP155
4.834
ARG161
2.742
ILE162
4.279
VAL163
3.332
GLY164
3.522
GLU165
3.988
PHE166
2.524
LEU167
4.768
HIS226
4.494
ILE230
4.926
ARG234
3.485
GLY248
3.652
VAL249
3.699
Residue
Distance (Å)
VAL250
3.094
ALA284
3.665
ASP285
3.471
GLY286
3.261
LEU287
4.547
PHE291
4.310
PHE306
3.708
TYR335
4.547
LEU345
4.581
MET388
3.941
PRO389
3.632
LEU406
4.455
GLY407
3.292
ASP408
2.558
ALA409
4.543
ARG413
4.271
PRO415
3.585
GLY418
3.507
GLY419
3.801
GLY420
3.169
MET421
2.720
THR422
4.039
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
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

M
Residue
Distance (Å)
VAL129
4.279
GLY130
3.220
ALA131
3.717
GLY132
3.564
VAL133
2.979
LEU134
3.138
GLY135
4.412
ILE152
3.442
GLU153
2.344
ARG154
3.247
ASP155
4.902
ARG161
2.767
ILE162
4.189
VAL163
3.330
GLY164
3.471
GLU165
3.749
PHE166
2.609
LEU167
4.801
HIS226
4.412
ILE230
4.853
ARG234
3.457
GLY248
3.594
VAL249
3.620
Residue
Distance (Å)
VAL250
3.126
ALA284
3.492
ASP285
3.415
GLY286
3.480
LEU287
4.602
PHE291
4.609
PHE306
3.835
TYR335
3.572
LEU345
4.689
MET388
3.988
PRO389
3.463
LEU406
4.362
GLY407
3.391
ASP408
2.487
ALA409
4.716
ARG413
4.420
PRO415
3.597
GLY418
3.670
GLY419
3.962
GLY420
3.102
MET421
3.070
THR422
4.295
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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