7FQI

Crystal Structure of human Legumain in complex with (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[1-[4-[(2,4-difluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C	Legumain	polymer	444	50877.7	3	UniProt (Q99538) Pfam (PF01650) Pfam (PF20985) In PDB	Homo sapiens (human)	Asparaginyl endopeptidase,Protease,cysteine 1
2	D, E, F	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	3	In PDB GlyTouCan (G42666HT)
3	A, B, C	N-[(2R)-4-amino-1-imino-4-oxobutan-2-yl]-1-(1-{4-[(2,4-difluorophenyl)methoxy]phenyl}cyclopropane-1-carbonyl)-L-prolinamide	non-polymer		498.5	3	Chemie (WSN)
4	A, C	1,2-ETHANEDIOL	non-polymer		62.1	5	Chemie (EDO)
5		water	water		18.0	631	Chemie (HOH)

Sequence modifications

A, B, C: 18 - 433 (UniProt: Q99538)

PDB	External Database	Details
Met 0	-	initiating methionine
Lys 1	-	expression tag
Leu 2	-	expression tag
Cys 3	-	expression tag
Ile 4	-	expression tag
Leu 5	-	expression tag
Leu 6	-	expression tag
Ala 7	-	expression tag
Val 8	-	expression tag
Val 9	-	expression tag
Ala 10	-	expression tag
Phe 11	-	expression tag
Val 12	-	expression tag
Gly 13	-	expression tag
Leu 14	-	expression tag
Ser 15	-	expression tag
Leu 16	-	expression tag
Gly 17	-	expression tag
Snn 147	Asp 147	conflict
Gln 272	Asn 272	conflict
Val 434	-	expression tag
Asp 435	-	expression tag
His 436	-	expression tag
His 437	-	expression tag
His 438	-	expression tag
His 439	-	expression tag
His 440	-	expression tag
His 441	-	expression tag
His 442	-	expression tag
His 443	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	152633.0
Branched	Number of molecules	3
	Total formula weight	1273.2
Non-Polymers*	Number of molecules	8
	Total formula weight	1805.9
All*	Total formula weight	155712.1

*Water molecules are not included.