8AE5

Crystal structure of human legumain in complex with macrocypin 1a

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, B)	Legumain	polymer	263	30133.8	2	UniProt (Q99538) Pfam (PF01650)	Homo sapiens (human)	Asparaginyl endopeptidase,Protease,cysteine 1
2	B, D (C, D)	Macrocypin-1a	polymer	177	20283.6	2	UniProt (B9V973)	Macrolepiota procera (parasol mushroom)
3	E (E)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	1	In PDB GlyTouCan (G42666HT)
4	F, G, J, K (A, B)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	4	Chemie (NAG)
5	H, I, L, M, N (A, C, B, D)	SULFATE ION	non-polymer		96.1	5	Chemie (SO4)
6	O, P, Q, R (A, C, B, D)	water	water		18.0	80	Chemie (HOH)

Sequence modifications

A, B: 26 - 288 (UniProt: Q99538)

PDB	External Database	Details
Snn 147	Asp 147	modified residue

C, D: 1 - 169 (UniProt: B9V973)

PDB	External Database	Details
Leu 170	-	expression tag
Glu 171	-	expression tag
His 172	-	expression tag
His 173	-	expression tag
His 174	-	expression tag
His 175	-	expression tag
His 176	-	expression tag
His 177	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	100834.9
Branched	Number of molecules	1
	Total formula weight	424.4
Non-Polymers*	Number of molecules	9
	Total formula weight	1365.1
All*	Total formula weight	102624.4

*Water molecules are not included.