6WY0

CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-40 A.K.A 7-[(1R)-1-phenyl-3-{[(1r,4r)-4-phenylcyclohexyl]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, C, E, G (A, D, F, H)	Myeloperoxidase light chain	polymer	105	11974.4	4	UniProt (P05164)	Homo sapiens (Human)	MPO
2	B, D, F, H (B, E, G, I)	Myeloperoxidase heavy chain	polymer	467	53321.3	4	UniProt (P05164) Pfam (PF03098)	Homo sapiens (Human)	MPO
3	I, K, M, N (C, K, M, N)	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	4	In PDB GlyTouCan (G82348BZ)
4	J, L (J, L)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	2	In PDB GlyTouCan (G42666HT)
5	DA, IA, O, V (G, I, A, D)	HEME C	non-polymer		618.5	4	Chemie (HEC)
6	EA, JA, KA, P, Q... (G, I, B, E)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	6	Chemie (NAG)
7	FA, LA, R, Y (G, I, B, E)	CALCIUM ION	non-polymer		40.1	4	Chemie (CA)
8	AA, CA, GA, MA, S... (E, F, G, I, B...)	CHLORIDE ION	non-polymer		35.5	8	Chemie (CL)
9	BA, HA, NA, U (E, G, I, B)	7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine	non-polymer		426.6	4	Chemie (UFA)
10	OA, PA, QA, RA, SA... (A, B, D, E, F...)	water	water		18.0	149	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	8
	Total formula weight	261182.8
Branched	Number of molecules	6
	Total formula weight	5076.7
Non-Polymers*	Number of molecules	26
	Total formula weight	5951.4
All*	Total formula weight	272210.8

*Water molecules are not included.