4Z77

Weak TCR binding to an unstable insulin epitope drives type 1 diabetes

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, D (A, D)	H-2 class I histocompatibility antigen, K-D alpha chain	polymer	277	32353.0	2	UniProt (P01902) Pfam (PF00129) Pfam (PF07654)	Mus musculus (House Mouse)	Leukocyte antigen heavy chain, H-2K(D)
2	B, E (B, E)	Beta-2-microglobulin	polymer	100	11879.4	2	UniProt (P61769) Pfam (PF07654)	Homo sapiens (Human)
3	C, F (C, F)	Insulin	polymer	9	1052.3	2	UniProt (P01308)	Homo sapiens (Human)
4	CA, G, H, O, P... (E, A, B, D)	GLYCEROL	non-polymer		92.1	7	Chemie (GOL)
5	I, W, X (A, D)	POLYETHYLENE GLYCOL (N=34)	non-polymer		1529.8	3	Chemie (15P)
6	AA, DA, EA, J, K... (D, E, A, B, C)	1,2-ETHANEDIOL	non-polymer		62.1	12	Chemie (EDO)
7	BA, FA, GA, HA, M... (D, E, A)	SULFATE ION	non-polymer		96.1	6	Chemie (SO4)
8	IA, JA, KA, LA, MA... (A, B, C, D, E...)	water	water		18.0	411	Chemie (HOH)

Sequence modifications

A, D: 1 - 275 (UniProt: P01902)

PDB	External Database	Details
Met 0	-	initiating methionine
His 114	Gln 135	conflict
Pro 276	-	expression tag

B, E: 1 - 99 (UniProt: P61769)

PDB	External Database	Details
Met 0	-	initiating methionine

C, F: 1 - 9 (UniProt: P01308)

PDB	External Database	Details
Val 9	Gly 47	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	90569.3
Non-Polymers*	Number of molecules	28
	Total formula weight	6555.3
All*	Total formula weight	97124.6

*Water molecules are not included.