3SCM

Crystal structure of autoreactive-Valpha14-Vbeta6 NKT TCR in complex with CD1d-isoglobotrihexosylceramide

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Antigen-presenting glycoprotein CD1d1	polymer	302	34662.0	1	UniProt (P11609) Pfam (PF16497) Pfam (PF07654) In PDB	Mus musculus (mouse)
2	B	Beta-2-microglobulin	polymer	99	11660.4	1	UniProt (P01887) Pfam (PF07654) In PDB	Mus musculus (mouse)
3	C	NKT TCR Valpha14 chain	polymer	207	22779.2	1	Pfam (PF09291) UniProt (by SIFTS) (P01848) In PDB	Mus musculus Homo sapiens (mouse human)
4	D	NKT TCR autoreactive-Vbeta6 chain	polymer	245	27635.9	1		Mus musculus Homo sapiens (mouse human)
5	E	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	1	In PDB GlyTouCan (G42666HT)
6	A	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	2	Chemie (NAG)
7	A	N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide	non-polymer		1164.6	1	Chemie (LGN)
8		water	water		18.0	129	Chemie (HOH)

Sequence modifications

A: 1 - 279 (UniProt: P11609)

PDB	External Database	Details
His 201	Asp 219	SEE REMARK 999
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

B: 1 - 99 (UniProt: P01887)

PDB	External Database	Details
Ala 85	Asp 105	SEE REMARK 999

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	96737.5
Branched	Number of molecules	1
	Total formula weight	424.4
Non-Polymers*	Number of molecules	3
	Total formula weight	1607.0
All*	Total formula weight	98768.9

*Water molecules are not included.