4QC0

Crystal structure of human TLR8 in complex with XG-1-236

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Toll-like receptor 8	polymer	811	92835.4	2	UniProt (Q9NR97) Pfam (PF13855)	Homo sapiens (human)	TLR8
2	C, D, F (C, D, F)	beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		586.5	3	In PDB GlyTouCan (G15407YE)
3	E (E)	alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		748.7	1	In PDB GlyTouCan (G81315DD)
4	G, H, I, L, M (A, B)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	5	Chemie (NAG)
5	J, K (A, B)	2-butyl-2H-pyrazolo[3,4-c]quinolin-4-amine	non-polymer		240.3	2	Chemie (XG1)
6	N, O (A, B)	water	water		18.0	176	Chemie (HOH)

Sequence modifications

A, B: 27 - 827 (UniProt: Q9NR97)

PDB	External Database	Details
Arg 23	-	expression tag
Ser 24	-	expression tag
Pro 25	-	expression tag
Trp 26	-	expression tag
Glu 828	-	expression tag
Phe 829	-	expression tag
Leu 830	-	expression tag
Val 831	-	expression tag
Pro 832	-	expression tag
Arg 833	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	185670.7
Branched	Number of molecules	4
	Total formula weight	2508.3
Non-Polymers*	Number of molecules	7
	Total formula weight	1586.6
All*	Total formula weight	189765.7

*Water molecules are not included.