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) Pfam (PF13516)	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)
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)
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)
9	P, V (C, D)	3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	non-polymer		238.2	2	Chemie (KDO)
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.