6WXZ

CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-29 A.K.A 7-(1,2-DIPHENYLETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE

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, D)	Myeloperoxidase light chain	polymer	105	11974.4	2	UniProt (P05164)	Homo sapiens (Human)	MPO
2	B, D (B, E)	Myeloperoxidase heavy chain	polymer	467	53321.3	2	UniProt (P05164) Pfam (PF03098)	Homo sapiens (Human)	MPO
3	E, H (C, H)	alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		367.3	2	In PDB GlyTouCan (G86851RC)
4	F, G (F, G)	alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose	branched		342.3	2	In PDB GlyTouCan (G71124KE)
5	BA, I, R, S (E, A, B, D)	CHLORIDE ION	non-polymer		35.5	4	Chemie (CL)
6	J, T (B, E)	CALCIUM ION	non-polymer		40.1	2	Chemie (CA)
7	K, L, O, P, U... (B, E)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	8	Chemie (NAG)
8	M, Z (B, E)	HEME C	non-polymer		618.5	2	Chemie (HEC)
9	AA, N (E, B)	7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine	non-polymer		315.4	2	Chemie (UEY)
10	Q, V (B, E)	alpha-D-mannopyranose	non-polymer		180.2	2	Chemie (MAN)
11	CA, DA, EA, FA (A, B, D, E)	water	water		18.0	432	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	130591.4
Branched	Number of molecules	4
	Total formula weight	1419.3
Non-Polymers*	Number of molecules	20
	Total formula weight	4219.7
All*	Total formula weight	136230.4

*Water molecules are not included.