5QJ3

CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-24 AKA 7-({4-CHLORO-3'-FLUORO-[1,1'- BIPHENYL]-3-YL}METHOXY)-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 (A, D)	Myeloperoxidase	polymer	105	11974.4	2	UniProt (P05164)	Homo sapiens (Human)	MPO
2	B, D (B, E)	Myeloperoxidase	polymer	467	53289.3	2	UniProt (P05164) Pfam (PF03098)	Homo sapiens (Human)	MPO
3	E, G (C, G)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	2	In PDB GlyTouCan (G42666HT)
4	F, H (F, H)	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)
5	I, M (A, B)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
6	J, O (B, E)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	2	Chemie (HEM)
7	K, P (B, E)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	2	Chemie (NAG)
8	L, Q (B, E)	CALCIUM ION	non-polymer		40.1	2	Chemie (CA)
9	N (B)	7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine	non-polymer		369.8	1	Chemie (JXP)
10	R, S, T, U (A, B, D, E)	water	water		18.0	176	Chemie (HOH)

Sequence modifications

B, E: 112 - 578 (UniProt: P05164)

PDB	External Database	Details
Ala 112	Gly 278	conflict

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	130527.4
Branched	Number of molecules	4
	Total formula weight	2962.7
Non-Polymers*	Number of molecules	9
	Total formula weight	2196.2
All*	Total formula weight	135686.3

*Water molecules are not included.