Structure of PDB 6o3c Chain A Binding Site BS01

Receptor Information
>6o3c Chain A (length=484) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSHCGRAAHCEPLRYNVCLGSALPYGATTTLLAGDSDSQEEAHGKLVLWS
GLRNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAIVERE
RGWPDFLRCTPDHFPEGCPNEVQNIKFNSSGQCEAPLVRTDNPKSWYEDV
EGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWRNSN
RYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRFGEPTSSE
TLSCVIIFVIVYYALMAGVVWFVVLTYAWHTSFKALGTTYQPLSGKTSYF
HLLTWSLPFVLTVAILAVAQVDGDSVSGICFVGYKNYRYRAGFVLAPIGL
VLIVGGYFLIRGVMTLFSIKSNHPGLLSEKAASKINETMLRLGIFGFLAF
GFVLITFSCHFYDFFNQAEWERSFRDYVLCQANVTIGDCEIKNRPSLLVE
KINLFAMFGTGIAMSTWVWTKATLLIWRRTWCRL
Ligand information
Ligand IDLKD
InChIInChI=1S/C29H28ClF2N3O2S/c1-33-20-4-6-21(7-5-20)35(29(36)28-26(30)25-22(31)8-9-23(32)27(25)38-28)16-19-15-18(3-10-24(19)37-2)17-11-13-34-14-12-17/h3,8-15,20-21,33H,4-7,16H2,1-2H3/t20-,21-
InChIKeyYVIFQUJDZSAFKG-MEMLXQNLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN[CH]1CC[CH](CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4sc5c(F)ccc(F)c5c4Cl
OpenEye OEToolkits 2.0.7CNC1CCC(CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4c(c5c(ccc(c5s4)F)F)Cl
ACDLabs 12.01C5(NC)CCC(N(C(=O)c2c(Cl)c1c(c(ccc1F)F)s2)Cc3c(ccc(c3)c4ccncc4)OC)CC5
CACTVS 3.385CN[C@H]1CC[C@@H](CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4sc5c(F)ccc(F)c5c4Cl
FormulaC29 H28 Cl F2 N3 O2 S
Name3-chloro-4,7-difluoro-N-{[2-methoxy-5-(pyridin-4-yl)phenyl]methyl}-N-[trans-4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6o3c Chain A Residue 611 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6o3c Smoothened stimulation by membrane sterols drives Hedgehog pathway activity.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		N223 M305 D388 Y398 D477 W484 E485 F488 E522
Binding residue
(residue number reindexed from 1)		N159 M241 D324 Y334 D413 W420 E421 F424 E450
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6o3c, PDBe:6o3c, PDBj:6o3c
PDBsum6o3c
PubMed31263273
UniProtP56726|SMO_MOUSE Protein smoothened (Gene Name=Smo)

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