Structure of PDB 4qc0 Chain A Binding Site BS02

Receptor Information
>4qc0 Chain A (length=746) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSYPCDEKKQVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITNESFQ
GLQNLTKINLNHNPNVGLNITDGAFLNLKNLRELLLEDNQLPQIPSGLPE
SLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNKVCEKTNIEDGV
FETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFKGLI
NLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLNLSS
TSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEILDLSF
NYIKGSYPQHINISRNFSKLLSLRALHLRGYVFQELREDDFQPLMQLPNL
STINLGINFIKQIDFKLFQNFSNLEIIYLSENRISPEFDPHSNFYHFTRP
LIKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSANSNAQVLSG
TEFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNSHYFRIAGV
THHLEFIQNFTNLKVLNLSHNNIYTLTDKYNLESKSLVELVFSGNRLDIL
WNDDDNRYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPASLTELHIND
NMLKFFNWTLLQQFPRLELLDLRGNKLLFLTDSLSDFTSSLRTLLLSHNR
ISHLPSGFLSEVSSLKHLDLSSNLLKTINKSALETKTTTKLSMLELHGNP
FECTCDIGDFRRWMDEHLNVKIPRLVDVICASPGDQRGKSIVSLEL
Ligand information
Ligand IDXG1
InChIInChI=1S/C14H16N4/c1-2-3-8-18-9-11-10-6-4-5-7-12(10)16-14(15)13(11)17-18/h4-7,9H,2-3,8H2,1H3,(H2,15,16)
InChIKeyBRUVQRFMAMBUDN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n2c3c(c1cn(nc1c2N)CCCC)cccc3
OpenEye OEToolkits 1.7.6CCCCn1cc2c3ccccc3nc(c2n1)N
CACTVS 3.385CCCCn1cc2c3ccccc3nc(N)c2n1
FormulaC14 H16 N4
Name2-butyl-2H-pyrazolo[3,4-c]quinolin-4-amine
ChEMBL
DrugBank
ZINCZINC000115621707
PDB chain4qc0 Chain B Residue 901 [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]
PDB4qc0 Determinants of Activity at Human Toll-like Receptors 7 and 8: Quantitative Structure-Activity Relationship (QSAR) of Diverse Heterocyclic Scaffolds
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y348 V378 F405 R429
Binding residue
(residue number reindexed from 1)		Y302 V332 F359 R383
Annotation score1
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:4qc0, PDBe:4qc0, PDBj:4qc0
PDBsum4qc0
PubMed25192394
UniProtQ9NR97|TLR8_HUMAN Toll-like receptor 8 (Gene Name=TLR8)

[Back to BioLiP]