Structure of PDB 6xbm Chain R Binding Site BS02

Receptor Information
>6xbm Chain R (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QCEVPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVT
GLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGWLAQFMDGARR
EIVCRADGTMRLGEPTSNETLSCVIIFVIVYYALMAGVVWFVVLTYAWHT
SFKALGTTYQPLSGKTSYFHLLTWSLPFVLTVAILAVAQVDGDSVSGICF
VGYKNYRYRAGFVLAPIGLVLIVGGYFLIRGVMTLFSIKSNHPGLLSEKA
ASKINETMLRLGIFGFLAFGFVLITFSCHFYDFFNQAEWERSFRDYVLCQ
ANVTIPSLLVEKINLFAMFGTGIAMSTWVWT
Ligand information
Ligand IDCO1
InChIInChI=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
InChIKeyOSENKJZWYQXHBN-XVYZBDJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CCC1C(O1)(C)C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C
ACDLabs 10.04OC4CC3=CCC5C2C(C(C(CCC1OC1(C)C)C)CC2)(C)CCC5C3(C)CC4
CACTVS 3.341C[CH](CC[CH]1OC1(C)C)[CH]2CC[CH]3[CH]4CC=C5C[CH](O)CC[C]5(C)[CH]4CC[C]23C
CACTVS 3.341C[C@H](CC[C@@H]1OC1(C)C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C
OpenEye OEToolkits 1.5.0C[C@H](CC[C@H]1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C
FormulaC27 H44 O2
Name17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYC LOPENTA[A]PHENANTHREN-3-OL;
24,25(S)-EPOXYCHOLESTEROL
ChEMBLCHEMBL434302
DrugBank
ZINC
PDB chain6xbm Chain R Residue 702 [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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PDB6xbm Sterols in an intramolecular channel of Smoothened mediate Hedgehog signaling.
Resolution3.14 Å
Binding residue
(original residue number in PDB)		Y207 N219 M301 F484 R485
Binding residue
(residue number reindexed from 1)		Y16 N28 M110 F293 R294
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6xbm, PDBe:6xbm, PDBj:6xbm
PDBsum6xbm
PubMed32929279
UniProtQ99835|SMO_HUMAN Protein smoothened (Gene Name=SMO)

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