Target Binding Site Detail

Content Navigation (  All   None )                                      
Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T66505 Target Info
Target Name Smoothened homolog (SMO)
Synonyms Smo-D473H; SMOH; Protein Gx
Target Type Successful Target
Gene Name SMO
Biochemical Class GPCR frizzled
UniProt ID
SMO_HUMAN
Ligand General Information  Top
Ligand Name 24(S), 25-epoxycholesterol Ligand Info
Canonical SMILES CC(CCC1C(O1)(C)C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C
InChI 1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1
InChIKey OSENKJZWYQXHBN-XVYZBDJZSA-N
PubChem Compound ID 3247059
Drug Binding Sites of Target  Top
PDB ID: 6XBM      Structure of human SMO-Gi complex with 24(S),25-EC
Method Electron microscopy Resolution 3.14 Å Mutation No [1]
PDB Sequence
QCEVPLVRTD
201
NPKSWYEDVE
211
GCGIQCQNPL
221
FTEAEHQDMH
231
SYIAAFGAVT
241

GLCTLFTLAT
251
FVADWRNSNR
261
YPAVILFYVN
271
ACFFVGSIGW
281
LAQFMDGARR
291

EIVCRADGTM
301
RLGEPTSNET
311
LSCVIIFVIV
321
YYALMAGVVW
331
FVVLTYAWHT
341

SFKALGTTYQ
351
PLSGKTSYFH
361
LLTWSLPFVL
371
TVAILAVAQV
381
DGDSVSGICF
391

VGYKNYRYRA
401
GFVLAPIGLV
411
LIVGGYFLIR
421
GVMTLFSIKS
431
NHPGLLSEKA
441

ASKINETMLR
451
LGIFGFLAFG
461
FVLITFSCHF
471
YDFFNQAEWE
481
RSFRDYVLCQ
491

ANVTIPSLLV
517
EKINLFAMFG
527
TGIAMSTWVW
537
T
Residue
Distance (Å)
GLU194
4.758
LEU197
4.318
TYR207
3.685
ILE215
3.423
ASN219
2.585
LEU221
4.693
PHE222
3.497
TRP281
3.699
MET301
2.951
LEU325
3.756
GLY383
3.484
ASP384
3.188
VAL386
3.547
SER387
4.123
PHE391
3.841
TYR394
3.744
LYS395
4.470
Residue
Distance (Å)
ARG400
3.461
VAL404
4.236
ILE408
4.128
THR466
2.527
HIS470
3.188
ASP473
3.501
GLN477
4.904
GLU481
4.229
PHE484
3.758
ARG485
3.556
VAL488
3.714
GLU518
3.135
ASN521
3.239
LEU522
3.978
ALA524
4.700
MET525
3.396
THR528
4.844
PDB ID: 6OT0      Structure of human Smoothened-Gi complex
Method Electron microscopy Resolution 3.84 Å Mutation No [2]
PDB Sequence
SGQCEVPLVR
199
TDNPKSWYED
209
VEGCGIQCQN
219
PLFTEAEHQD
229
MHSYIAAFGA
239

VTGLCTLFTL
249
ATFVADWRNS
259
NRYPAVILFY
269
VNACFFVGSI
279
GWLAQFMDGA
289

RREIVCRADG
299
TMRLGEPTSN
309
ETLSCVIIFV
319
IVYYALMAGV
329
VWFVVLTYAW
339

HTSFKALGTT
349
YQPLSGKTSY
359
FHLLTWSLPF
369
VLTVAILAVA
379
QVDGDSVSGI
389

CFVGYKNYRY
399
RAGFVLAPIG
409
LVLIVGGYFL
419
IRGVMTLFSI
429
KSNHPGLLSE
439

KAASKINETM
449
LRLGIFGFLA
459
FGFVLITFSC
469
HFYDFFNQAE
479
WERSFRDYVL
489

CQANVTIGLP
499
TKQPIPDCEI
509
KNRPSLLVEK
519
INLFAMFGTG
529
IAMSTWVWTK
539

ATLLIWRRTW
549
CRLT
Residue
Distance (Å)
TRP281
4.166
PHE391
3.050
VAL392
3.194
GLY393
2.585
TYR394
3.897
ARG400
3.777
LEU405
4.987
Residue
Distance (Å)
THR466
4.093
HIS470
3.645
ASN521
3.049
ALA524
4.169
MET525
3.186
THR528
4.786
References  Top
REF 1 Sterols in an intramolecular channel of Smoothened mediate Hedgehog signaling. Nat Chem Biol. 2020 Dec;16(12):1368-1375.
REF 2 Cryo-EM structure of oxysterol-bound human Smoothened coupled to a heterotrimeric G(i). Nature. 2019 Jul;571(7764):279-283.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.