3ULA

Crystal structure of the TV3 mutant F63W-MD-2-Eritoran complex

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C (A, C)	Toll-like receptor 4, Variable lymphocyte receptor B	polymer	279	31426.0	2	UniProt (O00206) UniProt (Q4G1L2) Pfam (PF13855) Pfam (PF12799) Pfam (PF11921)	Homo sapiens (human Inshore hagfish)	hToll
2	B, D (B, D)	Lymphocyte antigen 96	polymer	142	16328.9	2	UniProt (Q9Y6Y9) Pfam (PF02221)	Homo sapiens (human)	Ly-96, ESOP-1, Protein MD-2
3	E, F (E, 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	2	In PDB GlyTouCan (G15407YE)
4	G, H, K, L (A, C)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	4	Chemie (NAG)
5	I, J (A, C)	3-O-DECYL-2-DEOXY-6-O-{2-DEOXY-3-O-[(3R)-3-METHOXYDECYL]-6-O-METHYL-2-[(11Z)-OCTADEC-11-ENOYLAMINO]-4-O-PHOSPHONO-BETA-D-GLUCOPYRANOSYL}-2-[(3-OXOTETRADECANOYL)AMINO]-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE	non-polymer		1313.7	2	Chemie (E55)

Sequence modifications

A, C: 27 - 228 (UniProt: O00206)

PDB	External Database	Details
Gly 25	-	expression tag
Ser 26	-	expression tag
Trp 63	Phe 63	engineered mutation

A, C: 229 - 302 (UniProt: Q4G1L2)

PDB	External Database	Details
Thr 303	-	expression tag

B, D: 19 - 158 (UniProt: Q9Y6Y9)

PDB	External Database	Details
Gly 17	-	expression tag
Ser 18	-	expression tag
Gly 56	Arg 56	SEE REMARK 999

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	95509.8
Branched	Number of molecules	2
	Total formula weight	1173.1
Non-Polymers*	Number of molecules	6
	Total formula weight	3512.1
All*	Total formula weight	100195.0

*Water molecules are not included.