4G8A

Crystal structure of human TLR4 polymorphic variant D299G and T399I in complex with MD-2 and LPS

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 4	polymer	635	72288.0	2	UniProt (O00206) Pfam (PF13855) Pfam (PF12799)	Homo sapiens (human)	hToll, Protein TLR4
2	C, D (C, D)	Lymphocyte antigen 96	polymer	144	16586.1	2	UniProt (Q9Y6Y9) Pfam (PF02221)	Homo sapiens (human)	Ly-96, ESOP-1, Protein MD-2
3	E, F, G, H (E, F, G, H)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	4	In PDB GlyTouCan (G42666HT)
4	I, J, K, Q (A, B, C, D)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	4	Chemie (NAG)
5	L, R (C, D)	2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyranose	non-polymer		711.9	2	Chemie (LP4) PubChem (656420) PubChem (16214777) PubChem (101260031)
6	M, S (C, D)	(R)-((2R,3S,4R,5R,6R)-3-HYDROXY-2-(HYDROXYMETHYL)-5-((R)-3-HYDROXYTETRADECANAMIDO)-6-(PHOSPHONOOXY)TETRAHYDRO-2H-PYRAN-4-YL) 3-HYDROXYTETRADECANOATE	non-polymer		711.9	2	Chemie (LP5) PubChem (257) PubChem (3247032) PubChem (10078514) PubChem (44326364) PubChem (21014146) PubChem (123907) PubChem (440499) PubChem (70348483) PubChem (130218880)
7	N, T (C, D)	LAURIC ACID	non-polymer		200.3	2	Chemie (DAO)
8	O, U (C, D)	MYRISTIC ACID	non-polymer		228.4	2	Chemie (MYR) PubChem (11005)
9	P, V (C, D)	3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	non-polymer		238.2	2	Chemie (KDO) PubChem (445569) PubChem (10082895) PubChem (10243263) PubChem (10354174) PubChem (10857507) PubChem (11736546) PubChem (11776331) PubChem (12775606) PubChem (12775607) PubChem (12775609) PubChem (177608129) PubChem (46936712) PubChem (54120673) PubChem (13990111) PubChem (51351682) PubChem (4636210) PubChem (54120672) PubChem (12775611) PubChem (59879037) PubChem (86308775) PubChem (91130708) PubChem (92131880) PubChem (93477607) PubChem (101259516) PubChem (102104650) PubChem (102502503) PubChem (117731569) PubChem (123948409) PubChem (124526013) PubChem (126544103) PubChem (135037314) PubChem (135040540) PubChem (135041481) PubChem (135070235) PubChem (135081089) PubChem (140373577) PubChem (146415574) PubChem (155539835) PubChem (163811278) PubChem (164803663) PubChem (174067243)
10	W, X, Y (A, B, D)	water	water		18.0	39	Chemie (HOH)

Sequence modifications

A, B: 23 - 629 (UniProt: O00206)

PDB	External Database	Details
Arg 3	-	expression tag
Ser 4	-	expression tag
Pro 5	-	expression tag
Trp 6	-	expression tag
Asp 7	-	expression tag
Tyr 8	-	expression tag
Lys 9	-	expression tag
Asp 10	-	expression tag
Asp 11	-	expression tag
Asp 12	-	expression tag
Asp 13	-	expression tag
Lys 14	-	expression tag
Leu 15	-	expression tag
Ala 16	-	expression tag
Ala 17	-	expression tag
Ala 18	-	expression tag
Asn 19	-	expression tag
Ser 20	-	expression tag
Ser 21	-	expression tag
Ile 22	-	expression tag
Gly 299	Asp 299	engineered mutation
Ile 399	Thr 399	engineered mutation
Thr 630	-	expression tag
Gly 631	-	expression tag
His 632	-	expression tag
His 633	-	expression tag
His 634	-	expression tag
His 635	-	expression tag
His 636	-	expression tag
His 637	-	expression tag

C, D: 17 - 160 (UniProt: Q9Y6Y9)

PDB	External Database	Details
Gly 56	Arg 56	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	177748.3
Branched	Number of molecules	4
	Total formula weight	1697.6
Non-Polymers*	Number of molecules	14
	Total formula weight	5066.0
All*	Total formula weight	184511.9

*Water molecules are not included.