Structure of PDB 6zjz Chain A Binding Site BS01

Receptor Information
>6zjz Chain A (length=737) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRSYPCDEKKQNDSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITN
ESFQGLQNLTKINLNHNPNNGLNITDGAFLNLKNLRELLLEDNQLPQIPS
GLPESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNKVCEKTNI
EDGVFETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDF
KGLINLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYL
NLSSTSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEIL
DLSFNYIKGSYPQHINISRNFSKLLSLRALHLRGYVFQELREDDFQPLMQ
LPNLSTINLGINFIKQIDFKLFQNFSNLEIIYLSENRISPLVFDPHSNFY
HFTRPLIKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSANSNA
QVLSGTEFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNSHYF
RIAGVTHHLEFIQNFTNLKVLNLSHNNIYTLTDKYNLESKSLVELVFSGN
RLDILWNDDDNRYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPASLTE
LHINDNMLKFFNWTLLQQFPRLELLDLRGNKLLFLTDSLSDFTSSLRTLL
LSHNRISHLPSGFVSSLKHLDLSSNLLKTINTTKLSMLELHGNPFECTCD
IGDFRRWMDEHLNVKIPRLVDVICASPGDQRGKSIVS
Ligand information
Ligand IDQLH
InChIInChI=1S/C16H15F3N4/c17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15/h1-5,11-12H,6,8-9,21H2/t11-,12+/m0/s1
InChIKeyBJXYHBKEQFQVES-NWDGAFQWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(ccc(c2nc1)C#N)N3CC(CC(C3)N)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc2c(ccc(c2nc1)C#N)N3C[C@H](C[C@H](C3)N)C(F)(F)F
CACTVS 3.385N[C@@H]1C[C@@H](CN(C1)c2ccc(C#N)c3ncccc23)C(F)(F)F
CACTVS 3.385N[CH]1C[CH](CN(C1)c2ccc(C#N)c3ncccc23)C(F)(F)F
FormulaC16 H15 F3 N4
Name5-[(3~{R},5~{S})-3-azanyl-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
ChEMBLCHEMBL4802159
DrugBank
ZINC
PDB chain6zjz Chain A Residue 921 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6zjz Discovery of M5049: A Novel Selective Toll-Like Receptor 7/8 Inhibitor for Treatment of Autoimmunity.
Resolution2.489 Å
Binding residue
(original residue number in PDB)		F346 Y348 K350 G351 S352 G376 V378 I403 F405
Binding residue
(residue number reindexed from 1)		F304 Y306 K308 G309 S310 G334 V336 I361 F363
Annotation score1
Binding affinityMOAD: ic50=120nM
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:6zjz, PDBe:6zjz, PDBj:6zjz
PDBsum6zjz
PubMed33328334
UniProtQ9NR97|TLR8_HUMAN Toll-like receptor 8 (Gene Name=TLR8)

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