3RUG

Crystal structure of Valpha10-Vbeta8.1 NKT TCR in complex with CD1d-alphaglucosylceramide (C20:2)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C	Antigen-presenting glycoprotein CD1d1	polymer	302	34662.0	2	UniProt (P11609) Pfam (PF16497) Pfam (PF07654) In PDB	Mus musculus (Mouse)
2	B, D	Beta-2-microglobulin	polymer	99	11660.4	2	UniProt (P01887) Pfam (PF07654) In PDB	Mus musculus (Mouse)
3	E, G	Valpha10(mouse variable domain, human constant domain)	polymer	204	22243.3	2		Mus musculus (mouse)
4	F, H	Vbeta8.1(mouse variable domain, human constant domain)	polymer	241	27158.1	2		Mus musculus (mouse)
5	I, J	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	2	In PDB GlyTouCan (G42666HT)
6	A, C	(11E,14E)-N-[(2S,3S,4R)-1-(alpha-D-glucopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide	non-polymer		770.1	2	Chemie (DB6)
7	A, C	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	4	Chemie (NAG)
8		water	water		18.0	355	Chemie (HOH)

Sequence modifications

A, C: 1 - 279 (UniProt: P11609)

PDB	External Database	Details
His 201	Asp 219	conflict
Gly 280	-	expression tag
Ser 281	-	expression tag
Leu 282	-	expression tag
His 283	-	expression tag
His 284	-	expression tag
Ile 285	-	expression tag
Leu 286	-	expression tag
Asp 287	-	expression tag
Ala 288	-	expression tag
Gln 289	-	expression tag
Lys 290	-	expression tag
Met 291	-	expression tag
Val 292	-	expression tag
Trp 293	-	expression tag
Asn 294	-	expression tag
His 295	-	expression tag
Arg 296	-	expression tag
His 297	-	expression tag
His 298	-	expression tag
His 299	-	expression tag
His 300	-	expression tag
His 301	-	expression tag
His 302	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	8
	Total formula weight	191447.5
Branched	Number of molecules	2
	Total formula weight	848.8
Non-Polymers*	Number of molecules	6
	Total formula weight	2425.1
All*	Total formula weight	194721.4

*Water molecules are not included.