6V9U

Crystal structure of human TLR8 ectodomain bound to small molecule antagonist 14c

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Toll-like receptor 8	polymer	811	92835.4	2	UniProt (Q9NR97) Pfam (PF13855) In PDB	Homo sapiens (Human)
2	C, E, F	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	3	In PDB GlyTouCan (G22768VO)
3	D	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	1	In PDB GlyTouCan (G42666HT)
4	G	beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		586.5	1	In PDB GlyTouCan (G15407YE)
5	H	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	1	In PDB GlyTouCan (G10756ZZ)
6	A, B	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	17	Chemie (NAG)
7	B, A	2-(3,4-dimethoxyphenyl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1H-indole	non-polymer		378.5	2	Chemie (QSM)
8		water	water		18.0	40	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	6
	Total formula weight	4654.2
Non-Polymers*	Number of molecules	19
	Total formula weight	4517.6
All*	Total formula weight	194842.5

*Water molecules are not included.