Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Cholesterol | Ligand Info | |||
| Canonical SMILES | CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C | ||||
| InChI | 1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 | ||||
| InChIKey | HVYWMOMLDIMFJA-DPAQBDIFSA-N | ||||
| PubChem Compound ID | 5997 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6XBK Structure of human SMO-G111C/I496C complex with Gi | ||||||
| Method | Electron microscopy | Resolution | 3.24 Å | Mutation | Yes | [1] |
| PDB Sequence |
HCGRAAPCEP
72 LRYNVCLGSV82 LPYGATSTLL92 AGDSDSQEEA102 HGKLVLWSCL112 RNAPRCWAVI 122 QPLLCAVYMP132 KCENDRVELP142 SRTLCQATRG152 PCAIVERERG162 WPDFLRCTPD 172 RFPEGCTNEV182 QNIKFNSSGQ192 CEVPLVRTDN202 PKSWYEDVEG212 CGIQCQNPLF 222 TEAEHQDMHS232 YIAAFGAVTG242 LCTLFTLATF252 VADWRNSNRY262 PAVILFYVNA 272 CFFVGSIGWL282 AQFMDGARRE292 IVCRADGTMR302 LGEPTSNETL312 SCVIIFVIVY 322 YALMAGVVWF332 VVLTYAWHTS342 FKALGTTYQP352 LSGKTSYFHL362 LTWSLPFVLT 372 VAILAVAQVD382 GDSVSGICFV392 GYKNYRYRAG402 FVLAPIGLVL412 IVGGYFLIRG 422 VMTLFSIKSN432 HPGLLSEKAA442 SKINETMLRL452 GIFGFLAFGF462 VLITFSCHFY 472 DFFNQAEWER482 SFRDYVLCQA492 NVTCGDCEIK510 NRPSLLVEKI520 NLFAMFGTGI 530 AMSTWVWT
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ASN219
4.843
PHE222
3.400
TRP281
4.186
LEU325
3.693
ASP384
3.451
VAL386
3.976
SER387
3.310
PHE391
3.939
TYR394
3.524
ARG400
3.456
VAL404
4.361
|
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| PDB ID: 6XBJ Structure of human SMO-D384R complex with Gi | ||||||
| Method | Electron microscopy | Resolution | 3.88 Å | Mutation | Yes | [1] |
| PDB Sequence |
HCGRAAPCEP
72 LRYNVCLGSV82 LPYGATSTLL92 AGDSDSQEEA102 HGKLVLWSGL112 RNAPRCWAVI 122 QPLLCAVYMP132 KCENDRVELP142 SRTLCQATRG152 PCAIVERERG162 WPDFLRCTPD 172 RFPEGCTNEV182 QNIKFNSSGQ192 CEVPLVRTDN202 PKSWYEDVEG212 CGIQCQNPLF 222 TEAEHQDMHS232 YIAAFGAVTG242 LCTLFTLATF252 VADWRNSNRY262 PAVILFYVNA 272 CFFVGSIGWL282 AQFMDGARRE292 IVCRADGTMR302 LGEPTSNETL312 SCVIIFVIVY 322 YALMAGVVWF332 VVLTYAWHTS342 FKALGTTYQP352 LSGKTSYFHL362 LTWSLPFVLT 372 VAILAVAQVD382 GRSVSGICFV392 GYKNYRYRAG402 FVLAPIGLVL412 IVGGYFLIRG 422 VMTLFSIKSN432 HPGLLSEKAA442 SKINETMLRL452 GIFGFLAFGF462 VLITFSCHFY 472 DFFNQAEWER482 SFRDYVLCQA492 NVDCEIKNRP513 SLLVEKINLF523 AMFGTGIAMS 533 TWVWT
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PHE274
4.662
TRP281
4.036
LEU325
2.911
VAL329
3.363
PHE332
4.314
PHE391
4.194
TYR394
2.960
ARG400
4.364
VAL404
3.388
LEU405
4.951
ILE408
3.408
VAL411
4.393
|
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| PDB ID: 6XBL Structure of human SMO-Gi complex with SAG | ||||||
| Method | Electron microscopy | Resolution | 3.96 Å | Mutation | No | [1] |
| PDB Sequence |
HCGRAAPCEP
72 LRYNVCLGSV82 LPYGATSTLL92 AGDSDSQEEA102 HGKLVLWSGL112 RNAPRCWAVI 122 QPLLCAVYMP132 KCENDRVELP142 SRTLCQATRG152 PCAIVERERG162 WPDFLRCTPD 172 RFPEGCTNEV182 QNIKFNSSGQ192 CEVPLVRTDN202 PKSWYEDVEG212 CGIQCQNPLF 222 TEAEHQDMHS232 YIAAFGAVTG242 LCTLFTLATF252 VADWRNSNRY262 PAVILFYVNA 272 CFFVGSIGWL282 AQFMDGARRE292 IVCRADGTMR302 LGEPTSNETL312 SCVIIFVIVY 322 YALMAGVVWF332 VVLTYAWHTS342 FKALGTTYQP352 LSGKTSYFHL362 LTWSLPFVLT 372 VAILAVAQVD382 GDSVSGICFV392 GYKNYRYRAG402 FVLAPIGLVL412 IVGGYFLIRG 422 VMTLFSIKSN432 HPGLLSEKAA442 SKINETMLRL452 GIFGFLAFGF462 VLITFSCHFY 472 DFFNQAEWER482 SFRDYVLCQA492 NVTIGDCEIK510 NRPSLLVEKI520 NLFAMFGTGI 530 AMSTWVWT
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Sterols in an intramolecular channel of Smoothened mediate Hedgehog signaling. Nat Chem Biol. 2020 Dec;16(12):1368-1375. | ||||
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