Structure of PDB 4qbz Chain A Binding Site BS02

Receptor Information
>4qbz Chain A (length=754) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRSYPCDEKKQNDSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITN
ESFQGLQNLTKINLNHNPNVGLNITDGAFLNLKNLRELLLEDNQLPQIPS
GLPESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNKVCEKTNI
EDGVFETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDF
KGLINLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYL
NLSSTSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEIL
DLSFNYIKGSYPQHINISRNFSKLLSLRALHLRGYVFQELREDDFQPLMQ
LPNLSTINLGINFIKQIDFKLFQNFSNLEIIYLSENRISPLVTDFEFDPH
SNFYHFTRPLIKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSA
NSNAQVLSGTEFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYN
SHYFRIAGVTHHLEFIQNFTNLKVLNLSHNNIYTLTDKYNLESKSLVELV
FSGNRLDILWNDDDNRYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPA
SLTELHINDNMLKFFNWTLLQQFPRLELLDLRGNKLLFLTDSLSDFTSSL
RTLLLSHNRISHLPSGFLSEVSSLKHLDLSSNLLKTINKSALETKTTTKL
SMLELHGNPFECTCDIGDFRRWMDEHLNVKIPRLVDVICASPGDQRGKSI
VSLE
Ligand information
Ligand IDD80
InChIInChI=1S/C14H15N3O/c1-2-3-8-11-17-12-13(18-11)9-6-4-5-7-10(9)16-14(12)15/h4-7H,2-3,8H2,1H3,(H2,15,16)
InChIKeyXGNXMXDDPAAWFU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n2c1ccccc1c3oc(nc3c2N)CCCC
CACTVS 3.385CCCCc1oc2c3ccccc3nc(N)c2n1
OpenEye OEToolkits 1.7.6CCCCc1nc2c(o1)c3ccccc3nc2N
FormulaC14 H15 N3 O
Name2-butyl[1,3]oxazolo[4,5-c]quinolin-4-amine
ChEMBL
DrugBank
ZINCZINC000038813693
PDB chain4qbz Chain A Residue 917 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qbz Determinants of Activity at Human Toll-like Receptors 7 and 8: Quantitative Structure-Activity Relationship (QSAR) of Diverse Heterocyclic Scaffolds
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D543 D545 G572 V573 T574
Binding residue
(residue number reindexed from 1)		D479 D481 G508 V509 T510
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4qbz, PDBe:4qbz, PDBj:4qbz
PDBsum4qbz
PubMed25192394
UniProtQ9NR97|TLR8_HUMAN Toll-like receptor 8 (Gene Name=TLR8)

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