2025-03-01_00000342|ligand|9MHW

Human TLR8 ectodomain with small molecule agonist 9; X-ray diffraction 1.52Å

Protein #1 807 residues (93% resolved)

Raw Sequence ...

EENFSRSYPCDEKKQNDSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITNESFQGLQNLTKINLNHNPNVQHQNGNPGIQSNGLNITDGAFLNLKNLRELLLEDNQLPQIPSGLPESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNKVCEKTNIEDGVFETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFKGLINLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLNLSSTSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEILDLSFNYIKGSYPQHINISRNFSKLLSLRALHLRGYVFQELREDDFQPLMQLPNLSTINLGINFIKQIDFKLFQNFSNLEIIYLSENRISPLVKDTRQSYANSSSFQRHIRKRRSTDFEFDPHSNFYHFTRPLIKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSANSNAQVLSGTEFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNSHYFRIAGVTHHLEFIQNFTNLKVLNLSHNNIYTLTDKYNLESKSLVELVFSGNRLDILWNDDDNRYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPASLTELHINDNMLKFFNWTLLQQFPRLELLDLRGNKLLFLTDSLSDFTSSLRTLLLSHNRISHLPSGFLSEVSSLKHLDLSSNLLKTINKSALETKTTTKLSMLELHGNPFECTCDIGDFRRWMDEHLNVKIPRLVDVICASPGDQRGKSIVSLELTTCVSDVTEFLVPR

Canonical Sequence ...

Non polymer #2 A1BLT

InChI=1S/C29H38N6O3/c1-3-6-21(11-13-36)32-28-27-26(33-29(30)34-28)23-7-4-5-8-24(23)35(27)17-20-15-19(9-10-25(20)37-2)16-31-22-12-14-38-18-22/h4-5,7-10,15,21-22,31,36H,3,6,11-14,16-18H2,1-2H3,(H3,30,32,33,34)/t21-,22-/m0/s1

InChI=1S/C29H38N6O3/c1-3-6-21(11-13-36)32-28-27-26(33-29(30)34-28)23-7-4-5-8-24(23)35(27)17-20-15-19(9-10-25(20)37-2)16-31-22-12-14-38-18-22/h4-5,7-10,15,21-22,31,36H,3,6,11-14,16-18H2,1-2H3,(H3,30,32,33,34)/t21-,22-/m0/s1

SMILES: CCC[C@@H](CCO)Nc1c2c(c3ccccc3n2Cc4cc(ccc4OC)CN[C@H]5CCOC5)nc(n1)N

CCC[C@@H](CCO)Nc1c2c(c3ccccc3n2Cc4cc(ccc4OC)CN[C@H]5CCOC5)nc(n1)N

Non polymer #3 NAG

InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1

SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O

Non polymer #4 NI

InChI=1S/Ni/q+2

SMILES: [Ni+2]

[Ni+2]

Biounit #1 hetero-2-2-4-mer

Reference