5WDJ

CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-6 AKA 7-(BENZYLOXY)-1H-[1,2, 3]TRIAZOLO[4,5-D]PYRIMIDIN-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	polymer	105	11974.4	2	UniProt (P05164)	Homo sapiens (Human)	MPO
2	B, D (B, E)	Myeloperoxidase	polymer	467	53305.3	2	UniProt (P05164) Pfam (PF03098)	Homo sapiens (Human)	MPO
3	E (C)	alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		545.5	1	In PDB GlyTouCan (G29301NP)
4	F (F)	beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		586.5	1	In PDB GlyTouCan (G15407YE)
5	G, Y (A, E)	7-(benzyloxy)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine	non-polymer		242.2	2	Chemie (AEY)
6	H, Q, S, Z (A, B, D, E)	CHLORIDE ION	non-polymer		35.5	4	Chemie (CL)
7	I, R (A, D)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	2	Chemie (HEM)
8	J, T (A, D)	CALCIUM ION	non-polymer		40.1	2	Chemie (CA)
9	K, M, N, W, X (B, E)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	5	Chemie (NAG)
10	L, V (B, E)	alpha-L-fucopyranose	non-polymer		164.2	2	Chemie (FUC)
11	O, P, U (B, E)	alpha-D-mannopyranose	non-polymer		180.2	3	Chemie (MAN)
12	AA, BA, CA, DA (A, B, D, E)	water	water		18.0	522	Chemie (HOH)

Sequence modifications

B, E: 113 - 578 (UniProt: P05164)

PDB	External Database	Details
Ala 112	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	130559.4
Branched	Number of molecules	2
	Total formula weight	1132.0
Non-Polymers*	Number of molecules	20
	Total formula weight	3914.2
All*	Total formula weight	135605.6

*Water molecules are not included.