Structure of PDB 5awc Chain C Binding Site BS01

Receptor Information
>5awc Chain C (length=727) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRSYPCDEKVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITNESFQG
LQNLTKINLNHNPNGLNITDGAFLNLKNLRELLLEDNQLPQIPSGLPESL
TELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNKVCEKTNIEDGVFE
TLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFKGLINL
TLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLNLSSTS
LRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEILDLSFNY
IKGSYPQHINISRNFSKLLSLRALHLRGYVFQELREDDFQPLMQLPNLST
INLGINFIKQIDFKLFQNFSNLEIIYLSENRISPDFEFDPHSNFYHFTRP
LIKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSANSNAQVLSG
TEFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNSHYFRIAGV
THHLEFIQNFTNLKVLNLSHNNIYTLTDKYNLESKSLVELVFSGNRLDIL
WNDDDNRYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPASLTELHIND
NMLKFFNWTLLQQFPRLELLDLRGNKLLFLTDSLSDFTSSLRTLLLSHNR
ISHLPLKHLDLSSNLLKTINKSKLSMLELHGNPFECTCDIGDFRRWMDEH
LNVKIPRLVDVICASPGDQRGKSIVSL
Ligand information
Ligand IDM4D
InChIInChI=1S/C18H27N3/c1-2-3-4-9-15-13-16-14(8-5-6-12-19)10-7-11-17(16)21-18(15)20/h7,10-11,13H,2-6,8-9,12,19H2,1H3,(H2,20,21)
InChIKeyGHXJTPWIBLPAON-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCc1cc2c(CCCCN)cccc2nc1N
OpenEye OEToolkits 1.9.2CCCCCc1cc2c(cccc2nc1N)CCCCN
FormulaC18 H27 N3
Name5-(4-azanylbutyl)-3-pentyl-quinolin-2-amine
ChEMBLCHEMBL3622853
DrugBank
ZINCZINC000473113366
PDB chain5awc Chain C Residue 1011 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5awc Structure-based Design of Human TLR8-specific Agonists with Augmented Potency and Adjuvanticity
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D543 D545 T574
Binding residue
(residue number reindexed from 1)		D470 D472 T501
Annotation score1
Binding affinityBindingDB: EC50=27nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004888 transmembrane signaling receptor activity
Biological Process
GO:0002224 toll-like receptor signaling pathway
GO:0006955 immune response
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5awc, PDBe:5awc, PDBj:5awc
PDBsum5awc
PubMed26351878
UniProtQ9NR97|TLR8_HUMAN Toll-like receptor 8 (Gene Name=TLR8)

[Back to BioLiP]