3W3L

Crystal structure of human TLR8 in complex with Resiquimod (R848) crystal form 1

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D (A, B, C, D)	Toll-like receptor 8	polymer	811	92835.4	4	UniProt (Q9NR97) Pfam (PF13855)	Homo sapiens (human)
2	E, G, H, J, K... (E, G, H, J, K...)	alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		910.8	8	In PDB GlyTouCan (G22768VO)
3	F, I, L, O (F, I, L, O)	beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		586.5	4	In PDB GlyTouCan (G15407YE)
4	FA, GA, HA, LA, MA... (C, D, A, B)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	15	Chemie (NAG)
5	BA, CA, DA, IA, PA... (B, C, D, A)	SULFATE ION	non-polymer		96.1	8	Chemie (SO4)
6	AA, EA, JA, KA (B, C, D)	1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol	non-polymer		314.4	4	Chemie (RX8)
7	RA, SA, TA, UA (A, B, C, D)	water	water		18.0	895	Chemie (HOH)

Sequence modifications

A, B, C, D: 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	4
	Total formula weight	371341.5
Branched	Number of molecules	12
	Total formula weight	9632.8
Non-Polymers*	Number of molecules	27
	Total formula weight	5344.2
All*	Total formula weight	386318.4

*Water molecules are not included.