7LAN

CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-30 AKA 7-[(3~{S},4~{R},6~{R})-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-3~{H}-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, F, H	Myeloperoxidase light chain	polymer	105	11974.4	4	UniProt (P05164) In PDB	Homo sapiens (Human)	MPO
2	B, E, G, I	Isoform H14 of Myeloperoxidase	polymer	466	53218.2	4	UniProt (P05164) Pfam (PF03098) In PDB	Homo sapiens (Human)	MPO
3	C, K, M	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	3	In PDB GlyTouCan (G42666HT)
4	J, L, N, O	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)
5	G, A, B, F	CHLORIDE ION	non-polymer		35.5	4	Chemie (CL)
6	G, I, B, E	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	4	Chemie (HEM)
7	G, I, B, E	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	5	Chemie (NAG)
8	G, I, B, E	CALCIUM ION	non-polymer		40.1	4	Chemie (CA)
9	G, I, B, E	7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine	non-polymer		520.6	4	Chemie (XS1)
10		water	water		18.0	966	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	8
	Total formula weight	260770.4
Branched	Number of molecules	7
	Total formula weight	5501.1
Non-Polymers*	Number of molecules	21
	Total formula weight	5956.6
All*	Total formula weight	272228.1

*Water molecules are not included.