4N6O

Crystal structure of reduced legumain in complex with cystatin E/M

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	legumain	polymer	278	31643.6	1	UniProt (Q99538) Pfam (PF01650)	Homo sapiens (human)	Asparaginyl endopeptidase, Protease, cysteine 1
2	B (B)	cystatin-M	polymer	131	14924.9	1	UniProt (Q15828) Pfam (PF00031)	Homo sapiens (human)	Cystatin-6, Cystatin-E
3	C (C)	beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		586.5	1	In PDB GlyTouCan (G15407YE)
4	D (D)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	1	In PDB GlyTouCan (G42666HT)
5	E, F, G, H, I (A)	IODIDE ION	non-polymer		126.9	5	Chemie (IOD)
6	J, K (A, B)	water	water		18.0	279	Chemie (HOH)

Sequence modifications

A: 26 - 303 (UniProt: Q99538)

PDB	External Database	Details
Gln 263	Asn 263	engineered mutation

B: 4 - 124 (UniProt: Q15828)

PDB	External Database	Details
Met 2	-	expression tag
Asp 3	-	expression tag
Leu 125	-	expression tag
Glu 126	-	expression tag
His 127	-	expression tag
His 128	-	expression tag
His 129	-	expression tag
His 130	-	expression tag
His 131	-	expression tag
His 132	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	46568.5
Branched	Number of molecules	2
	Total formula weight	1010.9
Non-Polymers*	Number of molecules	5
	Total formula weight	634.5
All*	Total formula weight	48213.9

*Water molecules are not included.