Structure of PDB 7rc9 Chain B Binding Site BS01

Receptor Information
>7rc9 Chain B (length=737) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSYPCDEKVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITNESFQGL
QNLTKINLNHNPNGLNITDGAFLNLKNLRELLLEDNQLPQIPSGLPESLT
ELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNCEKTNIEDGVFETLT
NLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFKGLINLTLL
DLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLNLSSTSLRK
INAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEILDLSFNYIKG
SYPQHINISRNFSKLLSLRALHLRGYVFQELREDDFQPLMQLPNLSTINL
GINFIKQIDFKLFQNFSNLEIIYLSENRISPLVKFDPHSNFYHFTRPLIK
PQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSANSNAQVLSGTEF
SAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNSHYFRIAGVTHH
LEFIQNFTNLKVLNLSHNNIYTLTDKYNLESKSLVELVFSGNRLDILWND
DDNRYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPASLTELHINDNML
KFFNWTLLQQFPRLELLDLRGNKLLFLTDSLSDFTSSLRTLLLSHNRISH
LPSGFLSEVSSLKHLDLSSNLLKTINKSALTKLSMLELHGNPFECTCDIG
DFRRWMDEHLNVKIPRLVDVICASPGDQRGKSIVSLE
Ligand information
Ligand IDRQY
InChIInChI=1S/C23H29N3/c1-14(2)22-20-13-18(17-7-9-24-10-8-17)5-6-21(20)26-23(22)19-11-15(3)25-16(4)12-19/h5-6,11-14,17,24,26H,7-10H2,1-4H3
InChIKeyXSXCQWXAFRASGU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1(CCNCC1)c4ccc3nc(c2cc(nc(C)c2)C)c(c3c4)C(C)C
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)C)c2c(c3cc(ccc3[nH]2)C4CCNCC4)C(C)C
CACTVS 3.385CC(C)c1c([nH]c2ccc(cc12)C3CCNCC3)c4cc(C)nc(C)c4
FormulaC23 H29 N3
Name2-(2,6-dimethylpyridin-4-yl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1H-indole
ChEMBLCHEMBL5201891
DrugBank
ZINC
PDB chain7rc9 Chain A Residue 908 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7rc9 Identification of 2-Pyridinylindole-Based Dual Antagonists of Toll-like Receptors 7 and 8 (TLR7/8).
Resolution2.76 Å
Binding residue
(original residue number in PDB)		F494 F495 A518 Y567
Binding residue
(residue number reindexed from 1)		F418 F419 A442 Y491
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:7rc9, PDBe:7rc9, PDBj:7rc9
PDBsum7rc9
PubMed35586440
UniProtQ9NR97|TLR8_HUMAN Toll-like receptor 8 (Gene Name=TLR8)

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