5FI9

Closed form of murine Acid Sphingomyelinase in complex with bisphosphonate inhibitor AbPA

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Sphingomyelin phosphodiesterase	polymer	538	60431.6	2	UniProt (Q04519) Pfam (PF00149) Pfam (PF19272)	Mus musculus (Mouse)	Acid sphingomyelinase,aSMase
2	C, E, G, J (C, E, G, J)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	4	In PDB GlyTouCan (G42666HT)
3	D, I (D, I)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose	branched		570.5	2	In PDB GlyTouCan (G21290RB)
4	F (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	1	In PDB GlyTouCan (G82348BZ)
5	H (H)	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		732.7	1	In PDB GlyTouCan (G32152BH)
6	K (K)	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		894.8	1	In PDB GlyTouCan (G00395TQ)
7	L, M, O, P (A, B)	ZINC ION	non-polymer		65.4	4	Chemie (ZN)
8	N, Q (A, B)	(1-azanyl-1-phosphono-decyl)phosphonic acid	non-polymer		317.3	2	Chemie (NT8)
9	R, S (A, B)	water	water		18.0	54	Chemie (HOH)

Sequence modifications

A, B: 84 - 611 (UniProt: Q04519)

PDB	External Database	Details
Asp 74	-	expression tag
Arg 75	-	expression tag
His 76	-	expression tag
His 77	-	expression tag
His 78	-	expression tag
His 79	-	expression tag
His 80	-	expression tag
His 81	-	expression tag
Lys 82	-	expression tag
Leu 83	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	120863.3
Branched	Number of molecules	9
	Total formula weight	5523.2
Non-Polymers*	Number of molecules	6
	Total formula weight	896.1
All*	Total formula weight	127282.6

*Water molecules are not included.