6WY7

CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-41 A.K.A 7-[1-phenyl-3-({4-phenylbicyclo[2.2.2]octan-1-yl}amino)propyl]-3H-[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, D	Myeloperoxidase light chain	polymer	105	11974.4	2	UniProt (P05164) In PDB	Homo sapiens (Human)	MPO
2	B, E	Myeloperoxidase heavy chain	polymer	467	53321.3	2	UniProt (P05164) Pfam (PF03098) In PDB	Homo sapiens (Human)	MPO
3	C, F	alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose	branched		1057.0	2	In PDB GlyTouCan (G82348BZ)
4	A, B, E	CHLORIDE ION	non-polymer		35.5	3	Chemie (CL)
5	B, D	HEME C	non-polymer		618.5	2	Chemie (HEC)
6	B, E	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	3	Chemie (NAG)
7	B, E	CALCIUM ION	non-polymer		40.1	2	Chemie (CA)
8	B, E	7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine	non-polymer		452.6	2	Chemie (UFD)
9		water	water		18.0	949	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	130591.4
Branched	Number of molecules	2
	Total formula weight	2113.9
Non-Polymers*	Number of molecules	12
	Total formula weight	2992.3
All*	Total formula weight	135697.6

*Water molecules are not included.