Structure of PDB 6xbj Chain R Binding Site BS01

Receptor Information
>6xbj Chain R (length=465) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HCGRAAPCEPLRYNVCLGSVLPYGATSTLLAGDSDSQEEAHGKLVLWSGL
RNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAIVERERG
WPDFLRCTPDRFPEGCTNEVQNIKFNSSGQCEVPLVRTDNPKSWYEDVEG
CGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWRNSNRY
PAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRLGEPTSNETL
SCVIIFVIVYYALMAGVVWFVVLTYAWHTSFKALGTTYQPLSGKTSYFHL
LTWSLPFVLTVAILAVAQVDGRSVSGICFVGYKNYRYRAGFVLAPIGLVL
IVGGYFLIRGVMTLFSIKSNHPGLLSEKAASKINETMLRLGIFGFLAFGF
VLITFSCHFYDFFNQAEWERSFRDYVLCQANVDCEIKNRPSLLVEKINLF
AMFGTGIAMSTWVWT
Ligand information
Ligand IDCLR
InChIInChI=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
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain6xbj Chain R Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6xbj Sterols in an intramolecular channel of Smoothened mediate Hedgehog signaling.
Resolution3.88 Å
Binding residue
(original residue number in PDB)		L325 V329 Y394 V404 I408 H470 N521 M525 T528
Binding residue
(residue number reindexed from 1)		L263 V267 Y332 V342 I346 H408 N448 M452 T455
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004888 transmembrane signaling receptor activity
Biological Process
GO:0007166 cell surface receptor signaling pathway
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6xbj, PDBe:6xbj, PDBj:6xbj
PDBsum6xbj
PubMed32929279
UniProtQ99835|SMO_HUMAN Protein smoothened (Gene Name=SMO)

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