Structure of PDB 6wml Chain C Binding Site BS01

Receptor Information
>6wml Chain C (length=681) 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
LPNLSTINLGINFIKQIDFKLFQNFSNLEIIYLSENRISPLFEFDPHSNF
YHFTRPLIKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSANSN
AQVLSGTEFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNSHY
FRIAGVTHHLEFIQNFTNLKVLNLSHNNIYTLTDKYNLESKSLVELVFSG
NRLDILWNDDDNRYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPASLT
ELHINDNMLKFFNWTLLQQFPRLELLDLRGNKLLFLTSSLRTLLLSHNRI
SHLLKHLDLSSNLSMLELHGNVKIPRLVDVI
Ligand information
Ligand IDU57
InChIInChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m1/s1
InChIKeyHTCJUBZBSJQWBW-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC[C@](C)(CO)Nc1c2c(cc(cn2)F)nc(n1)N
OpenEye OEToolkits 2.0.7CCCCC(C)(CO)Nc1c2c(cc(cn2)F)nc(n1)N
ACDLabs 12.01C(CC)CC(CO)(C)Nc2c1c(cc(cn1)F)nc(n2)N
CACTVS 3.385CCCC[C](C)(CO)Nc1nc(N)nc2cc(F)cnc12
CACTVS 3.385CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12
FormulaC14 H20 F N5 O
Name(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol
ChEMBLCHEMBL4594258
DrugBank
ZINC
PDB chain6wml Chain C Residue 917 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6wml Discovery of GS-9688 (Selgantolimod) as a Potent and Selective Oral Toll-Like Receptor 8 Agonist for the Treatment of Chronic Hepatitis B.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D543 D545 T574
Binding residue
(residue number reindexed from 1)		D476 D478 T507
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:6wml, PDBe:6wml, PDBj:6wml
PDBsum6wml
PubMed32407112
UniProtQ9NR97|TLR8_HUMAN Toll-like receptor 8 (Gene Name=TLR8)

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