9X9P

crystal structure of Cd(II)Ca(II)Mg(II)-bound human calprotectin

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C, E, G (A, C, E, G)	Protein S100-A9	polymer	114	13248.0	4	UniProt (P06702)	Homo sapiens (human)	Calgranulin-B,Calprotectin L1H subunit,Leukocyte L1 complex heavy chain,Migration inhibitory factor-related protein 14,MRP-14,p14,S100 calcium-binding protein A9
2	B, D, F, H (B, D, F, H)	Protein S100-A8	polymer	94	10894.5	4	UniProt (P05109)	Homo sapiens (human)	Calgranulin-A,Calprotectin L1L subunit,Cystic fibrosis antigen,CFAG,Leukocyte L1 complex light chain,Migration inhibitory factor-related protein 8,MRP-8,p8,S100 calcium-binding protein A8,Urinary stone protein band A
3	AA, GA, HA, I, J... (D, E, A, F, B...)	CALCIUM ION	non-polymer		40.1	16	Chemie (CA) PubChem (271)
4	K, UA (A, G)	PENTAETHYLENE GLYCOL	non-polymer		238.3	2	Chemie (1PE) PubChem (62551)
5	FA, L, R, TA, V (E, A, B, G, C)	GLYCEROL	non-polymer		92.1	5	Chemie (GOL) PubChem (753)
6	LA, M, N, VA, W... (E, A, G, C)	CADMIUM ION	non-polymer		112.4	6	Chemie (CD) PubChem (31193)
7	EA, MA, O, Y (D, E, A, C)	CHLORIDE ION	non-polymer		35.5	4	Chemie (CL) PubChem (312)
8	BA, CA, DA, IA, JA... (D, E, G, C, H)	1,2-ETHANEDIOL	non-polymer		62.1	9	Chemie (EDO)
9	PA, WA (F, G)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG) PubChem (888)
10	AB, BB, CB, DB, EB... (A, B, C, D, E...)	water	water		18.0	825	Chemie (HOH)

Sequence modifications

A, C, E, G: 1 - 114 (UniProt: P06702)

PDB	External Database	Details
Ser 3	Cys 3	conflict

B, D, F, H: 1 - 93 (UniProt: P05109)

PDB	External Database	Details
Gly 0	-	expression tag
Ser 42	Cys 42	conflict

Contents of the asymmetric unit

Polymers	Number of chains	8
	Total formula weight	96569.9
Non-Polymers*	Number of molecules	44
	Total formula weight	3001.8
All*	Total formula weight	99571.7

*Water molecules are not included.